Gaussian 09 GINC-KIMIK2080 CBGUSER 000275405 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:15,14,10,11,12,13,9,6,8,7,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2;s7s8;s6;s8s10;s6;s5s12;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13773.inp" -scrdir="/scratch/" chk=000275405.chk nprocshared=4 mem=3GB #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 000275405 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 6 6 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 7 14 8 15 5 5 13 7 10 12 9 9 11 16 11 17 18 13 19 20 21 22 23 24 25 26 1.3651 1.4527 1.3655 1.452 1.2221 1.2242 1.4575 1.4303 1.4086 1.4478 1.3944 1.4068 1.4079 1.0854 1.3902 1.0948 1.0843 1.3502 1.108 1.0917 1.0939 1.0939 1.0992 1.0987 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 4 7 7 10 1 1 6 2 2 9 7 7 8 6 6 11 8 8 10 6 6 13 5 5 12 1 1 1 21 21 22 2 2 2 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 4 13 13 10 12 12 6 9 9 9 11 11 8 16 16 11 17 17 10 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.629 118.3902 124.3102 116.9535 118.7363 117.2679 119.7323 122.9998 113.279 124.5702 122.1508 112.6709 125.3603 121.9688 117.8794 122.93 119.1906 122.1189 118.8299 119.0512 118.6143 121.3654 120.0203 124.9345 115.7186 119.3468 121.4128 113.7158 124.8714 110.1784 110.1997 101.4121 112.2189 111.166 111.1604 101.5892 110.2601 110.2561 111.0414 111.0426 112.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 8 8 8 3 3 4 4 10 10 12 12 7 7 12 12 7 7 10 10 1 1 6 6 2 2 11 11 2 2 9 9 6 6 17 17 6 6 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 7 7 14 14 14 8 8 15 15 15 13 13 13 13 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 6 9 21 22 23 9 11 24 25 26 12 20 12 20 1 9 1 9 11 17 11 17 13 19 13 19 8 16 8 16 7 16 7 16 10 18 10 18 8 18 8 18 5 20 5 20 179.9854 -0.0167 62.2797 -62.0871 -179.905 -179.9905 0.0094 179.9785 62.1787 -62.222 -179.9905 0.0147 0.0103 -179.9846 -179.9942 0.0079 0.0033 -179.9947 -0.0006 179.9974 -179.9979 0.0 179.9943 -0.0032 -0.0084 179.9941 179.9929 -0.0119 -0.0094 179.9858 -179.9963 0.0083 0.0037 -179.9916 -179.9968 0.0046 0.0032 -179.9955 -0.0048 179.9939 179.9973 -0.004 179.9902 -0.0156 -0.0124 179.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5629 LenP2D= 18876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.30D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00931 0.00994 0.01003 0.01456 0.01728 0.01842 0.01980 0.01985 0.02004 0.02040 0.02074 0.02090 0.02100 0.02104 0.02133 0.02145 0.02154 0.02745 0.09405 0.09942 0.09974 0.10621 0.10623 0.12935 0.15636 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16049 0.16095 0.16806 0.20637 0.22107 0.22402 0.23235 0.23643 0.24580 0.24951 0.25000 0.25001 0.25534 0.26649 0.28179 0.32395 0.32988 0.33778 0.33830 0.34284 0.34364 0.34369 0.34373 0.34538 0.34775 0.35357 0.35719 0.37936 0.38672 0.39546 0.40425 0.41579 0.43664 0.45233 0.46354 0.47894 0.51796 0.53762 0.55476 0.65876 0.91905 RFO step: Lambda=-1.32579858D-06. 1 2 0.00113384 0.00000055 0.00000036 0.00000001 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 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 2.63384 2.77278 2.63569 2.77576 2.45936 2.45126 2.74531 2.72490 2.68687 2.74932 2.65871 2.67588 2.68478 2.06393 2.65364 2.06937 2.06488 2.58426 2.07203 2.06093 2.09057 2.09062 2.07696 2.07723 2.09042 2.09037 2.06665 2.05999 2.16084 2.02645 2.09590 2.04466 2.07994 2.15859 2.01722 2.15158 2.11438 2.00238 2.17353 2.10727 2.08832 2.13613 2.05873 2.13981 2.07534 2.06803 2.07192 2.11906 2.09221 2.20644 2.03978 2.03697 2.10633 1.95212 2.22473 1.93769 1.93778 1.83076 1.91881 1.91849 1.91865 1.83128 1.93946 1.93896 1.91661 1.91695 1.91885 3.14150 0.00068 1.07284 -1.06736 -3.13897 3.13727 -0.00421 -3.13680 1.07602 -1.06631 -3.13980 0.00106 0.00152 -3.14081 -3.14141 -0.00057 -0.00019 3.14065 0.00073 -3.14077 -3.14047 0.00122 -3.14028 0.00076 0.00091 -3.14124 3.14046 -0.00026 -0.00031 -3.14104 -3.14040 0.00036 0.00108 -3.14135 3.14055 -0.00178 -0.00092 3.13994 -0.00001 -3.14087 3.14149 0.00063 3.14120 0.00046 0.00016 -3.14057 -0.00003 0.00013 0.00002 0.00016 0.00020 -0.00032 -0.00015 0.00000 0.00006 -0.00010 0.00020 0.00013 0.00016 0.00000 0.00013 0.00003 0.00002 0.00008 0.00001 0.00004 0.00006 0.00006 0.00000 0.00000 0.00006 0.00006 0.00021 0.00027 0.00011 0.00001 -0.00011 0.00004 -0.00016 0.00012 -0.00012 0.00014 -0.00003 0.00003 0.00009 -0.00011 0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00009 0.00006 0.00008 0.00021 -0.00029 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00010 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00008 0.00005 -0.00012 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 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 0.00001 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 -0.00022 0.00024 -0.00011 0.00031 0.00031 -0.00041 -0.00093 -0.00002 0.00018 -0.00036 0.00034 0.00029 0.00026 -0.00002 0.00022 0.00007 0.00006 0.00025 0.00006 0.00012 0.00012 0.00012 -0.00001 0.00001 0.00011 0.00011 0.00066 0.00084 0.00016 0.00009 -0.00026 0.00005 -0.00051 0.00046 -0.00051 0.00051 0.00000 0.00009 0.00018 -0.00026 0.00010 0.00008 -0.00018 -0.00008 -0.00001 0.00009 0.00019 -0.00023 0.00004 0.00011 -0.00048 0.00036 0.00060 0.00157 -0.00217 0.00002 -0.00002 0.00005 0.00027 -0.00018 -0.00017 0.00000 0.00009 0.00008 -0.00022 -0.00021 0.00024 0.00011 0.00005 0.00015 -0.00019 -0.00002 -0.00021 -0.00032 0.00027 0.00049 0.00006 -0.00037 -0.00036 0.00033 0.00034 -0.00003 0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00012 0.00006 0.00012 0.00005 0.00004 0.00007 -0.00003 0.00000 -0.00009 -0.00012 0.00002 -0.00001 0.00010 0.00010 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00004 -0.00026 0.00024 -0.00015 0.00030 0.00031 -0.00044 -0.00103 -0.00001 0.00021 -0.00036 0.00032 0.00030 0.00022 -0.00003 0.00022 0.00007 0.00006 0.00027 0.00006 0.00011 0.00010 0.00011 -0.00001 0.00001 0.00010 0.00010 0.00063 0.00080 0.00013 0.00010 -0.00023 0.00003 -0.00047 0.00045 -0.00051 0.00048 0.00003 0.00010 0.00013 -0.00023 0.00007 0.00009 -0.00016 -0.00007 -0.00002 0.00009 0.00018 -0.00025 0.00007 0.00012 -0.00048 0.00036 0.00068 0.00161 -0.00229 0.00001 -0.00003 0.00004 0.00029 -0.00018 -0.00017 -0.00002 0.00008 0.00007 -0.00022 -0.00020 0.00026 0.00010 0.00005 0.00016 -0.00021 -0.00002 -0.00022 -0.00033 0.00028 0.00051 0.00006 -0.00036 -0.00036 0.00032 0.00033 -0.00003 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00013 0.00006 0.00012 0.00005 0.00003 0.00007 -0.00002 0.00001 -0.00009 -0.00012 0.00002 -0.00001 0.00010 0.00010 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00004 2.63357 2.77302 2.63554 2.77606 2.45967 2.45082 2.74429 2.72490 2.68708 2.74896 2.65903 2.67619 2.68500 2.06390 2.65386 2.06943 2.06493 2.58454 2.07209 2.06104 2.09067 2.09073 2.07695 2.07723 2.09052 2.09046 2.06729 2.06079 2.16097 2.02655 2.09567 2.04468 2.07947 2.15904 2.01671 2.15206 2.11441 2.00249 2.17366 2.10704 2.08839 2.13623 2.05857 2.13974 2.07532 2.06812 2.07210 2.11881 2.09228 2.20656 2.03930 2.03732 2.10701 1.95374 2.22244 1.93770 1.93776 1.83080 1.91910 1.91832 1.91849 1.83126 1.93954 1.93903 1.91640 1.91675 1.91911 -3.14158 0.00073 1.07300 -1.06757 -3.13899 3.13704 -0.00454 -3.13652 1.07653 -1.06624 -3.14016 0.00070 0.00184 -3.14048 -3.14143 -0.00054 -0.00022 3.14067 0.00071 -3.14077 -3.14049 0.00122 -3.14016 0.00082 0.00103 -3.14118 3.14050 -0.00019 -0.00034 -3.14103 -3.14049 0.00024 0.00109 -3.14136 3.14065 -0.00168 -0.00093 3.13993 0.00001 -3.14086 3.14150 0.00063 3.14118 0.00044 0.00021 -3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000082 0.004431 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308405e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 6 6 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 7 14 8 15 5 5 13 7 10 12 9 9 11 16 11 17 18 13 19 20 21 22 23 24 25 26 1.3938 1.4673 1.3947 1.4689 1.3014 1.2971 1.4528 1.442 1.4218 1.4549 1.4069 1.416 1.4207 1.0922 1.4042 1.0951 1.0927 1.3675 1.0965 1.0906 1.1063 1.1063 1.0991 1.0992 1.1062 1.1062 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 3 3 4 7 7 10 1 1 6 2 2 9 7 7 8 6 6 11 8 8 10 6 6 13 5 5 12 1 1 1 21 21 22 2 2 2 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 4 13 13 10 12 12 6 9 9 9 11 11 8 16 16 11 17 17 10 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.4104 118.0289 123.8071 116.107 120.0859 117.1503 119.1717 123.678 115.5781 123.2766 121.1453 114.7282 124.5341 120.7377 119.6521 122.3915 117.9564 122.6023 118.9083 118.4894 118.7123 121.4131 119.8746 126.4198 116.8707 116.7095 120.6838 111.8485 127.4676 111.0213 111.0269 104.8948 109.9396 109.9216 109.9306 104.9248 111.1231 111.0941 109.8138 109.833 109.9419 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 15 15 8 8 8 3 3 4 4 10 10 12 12 7 7 12 12 7 7 10 10 1 1 6 6 2 2 11 11 2 2 9 9 6 6 17 17 6 6 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 7 7 14 14 14 8 8 15 15 15 13 13 13 13 7 7 7 7 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 6 9 21 22 23 9 11 24 25 26 12 20 12 20 1 9 1 9 11 17 11 17 13 19 13 19 8 16 8 16 7 16 7 16 10 18 10 18 8 18 8 18 5 20 5 -180.0051 0.0391 61.4691 -61.1553 -179.8499 179.7521 -0.2412 -179.7255 61.6516 -61.0948 -179.897 0.0608 0.087 -179.9552 -179.9893 -0.0325 -0.0108 179.946 0.0419 -179.9527 -179.9355 0.0699 -179.9248 0.0433 0.0521 -179.9797 179.9354 -0.0147 -0.018 -179.9681 -179.9319 0.0204 0.0616 -179.986 179.9403 -0.1019 -0.0526 179.9052 -0.0003 -179.9588 179.9943 0.0358 179.9773 0.0266 0.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13226 0.85941 0.94150 0.89041 1.18608 0.97205 1.30030 0.38212 0.13625 0.46962 1.13228 0.85938 0.94448 0.88888 1.02426 1.13121 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1.17433 0.81427 0.75216 0.68514 0.89767 0.77782 0.97530 0.18437 0.09515 0.18103 0.51238 0.21139 0.51729 0.25712 0.51817 0.22988 0.49747 0.19179 0.51228 0.23029 0.51591 0.25399 0.51592 0.25403 0.51249 0.23514 0.51309 0.23785 0.51607 0.25410 0.51607 0.25409 -9.1740 -0.3263 -0.0981 9.1803 -108.5239 -71.2007 -88.5852 -8.7498 0.7053 -1.5701 -19.0873 18.2359 0.8514 -8.7498 0.7053 -1.5701 -222.8310 -39.3879 8.1534 -39.4203 12.8783 -1.5249 11.9841 -1.8868 4.3591 4.7454 -4826.4236 -1104.5504 -110.1875 -374.7375 0.7736 -64.3300 33.7721 -26.1247 49.4788 -937.4529 -718.9842 -233.7388 13.0816 -5.0440 -11.7347 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,10,11,12,13,9,6,8,7,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2;s7s8;s6;s8s10;s6;s5s12;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831524 0.000000 6.192050 8.943850 0.000000 4.679487 8.483303 2.292358 0.000000 4.927120 8.042140 1.301436 1.297149 0.000000 2.399419 4.244659 4.857691 4.253125 3.833194 0.000000 1.393766 3.669271 6.086813 5.056487 4.939268 1.441958 0.000000 3.740254 1.394747 7.565996 7.099640 6.648285 2.853272 2.440447 0.000000 2.464523 2.367011 7.327856 6.447302 6.245518 2.481379 1.406927 1.416015 0.000000 3.689425 3.741142 5.261045 5.229135 4.506472 1.421831 2.443764 2.430481 2.819114 0.000000 4.230140 2.492075 6.653024 6.586437 5.908138 2.478922 2.838212 1.420723 2.465769 1.404244 0.000000 2.752883 5.697352 3.593625 2.801384 2.451178 1.454877 2.498206 4.307536 3.796105 2.536226 3.826379 0.000000 4.113651 6.645573 2.338422 2.383786 1.452758 2.519770 3.792880 5.257533 4.994514 3.056339 4.459571 1.367533 0.000000 1.467294 5.044321 7.603560 5.929344 6.320410 3.752674 2.457957 4.281874 2.866118 4.901261 5.138793 4.218771 5.576108 0.000000 6.158102 1.468870 9.542588 9.396221 8.789347 5.162449 4.893644 2.455268 3.720042 4.295808 2.893156 6.598525 7.345704 6.488146 0.000000 2.767434 2.529579 8.272402 7.199053 7.134405 3.485038 2.195146 2.155926 1.092187 3.910559 3.438410 4.691236 5.959301 2.569523 3.996651 0.000000 4.568881 4.636347 4.684106 5.119193 4.172807 2.173958 3.439920 3.418322 3.914143 1.095062 2.153613 2.769457 2.760529 5.873514 4.945720 5.005430 0.000000 5.322354 2.789324 7.153367 7.375999 6.566152 3.459958 3.930838 2.197876 3.462156 2.166666 1.092686 4.701341 5.118523 6.210746 2.595763 4.344294 2.470901 0.000000 2.330776 6.227036 3.902523 2.416478 2.615665 2.181957 2.668146 4.881216 4.072747 3.488943 4.660630 1.096471 2.102454 3.704748 7.283270 4.784372 3.848639 5.618988 0.000000 4.912262 6.654839 2.436348 3.294122 2.116404 2.910749 4.326901 5.315269 5.341505 2.916804 4.273132 2.207727 1.090596 6.376723 7.144922 6.382688 2.248384 4.718822 3.126308 0.000000 2.131048 4.802240 8.169827 6.577557 6.908088 4.123292 2.783339 4.207646 2.858332 5.127459 5.189860 4.745116 6.092513 1.106279 6.246211 2.370106 6.136334 6.217841 4.334424 6.826702 0.000000 2.131140 4.795652 8.169663 6.579702 6.908734 4.121957 2.781252 4.202474 2.853613 5.125125 5.186003 4.745202 6.092325 1.106309 6.238077 2.363860 6.134627 6.214055 4.335748 6.825572 1.811777 0.000000 2.046946 6.142948 7.694584 5.786754 6.393224 4.445318 3.325276 5.345920 3.935058 5.719993 6.114396 4.590350 5.883753 1.099081 7.584304 3.663600 6.615825 7.199912 3.842147 6.797541 1.805664 1.805788 0.000000 6.879154 2.048794 10.615617 10.386805 9.830217 6.135499 5.704600 3.324862 4.415006 5.358025 3.962905 7.585478 8.394227 7.011622 1.099221 4.447040 6.040461 3.689993 8.205683 8.228987 6.686737 6.677035 8.108705 0.000000 6.436052 2.133630 9.362030 9.365525 8.684471 5.220661 5.131529 2.781949 4.094717 4.228786 2.883535 6.606542 7.241825 6.886782 1.106202 4.499262 4.746154 2.393417 7.360484 6.954159 6.563737 6.801640 7.966218 1.804524 0.000000 6.428328 2.133250 9.351822 9.355905 8.674705 5.212849 5.124375 2.777596 4.089289 4.222106 2.878664 6.597752 7.232630 6.880011 1.106174 4.494856 4.739935 2.391949 7.351524 6.945151 6.803660 6.550206 7.958240 1.804713 1.811629 0.000000 1.0405994 0.2749284 0.2180931 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 167 167 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5607 LenP2D= 18739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.49D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 167 167 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.933131713013 -742.050027547404 -0.116895834390 -742.207454383633 -0.157426836230 -741.647560129509 0.559894254124 -742.191667639599 -0.544107510090 -742.251637823434 -0.059970183835 -742.252730423092 -0.001092599659 -742.253081054513 -0.000350631420 -742.253093384062 -0.000012329549 -742.253096844705 -0.000003460643 -742.253098645886 -0.000001801181 -742.253095260317 0.000003385569 -742.253095350964 -0.000000090647 -742.253095224785 0.000000126180 -742.253095526811 -0.000000302027 -742.253095536694 -0.000000009882 -742.253095536864 -0.000000000171 -742.253095536896 -0.000000000032 -742.253095536923 -0.000000000027 -742.253095537 19 7.398952373771e+02 -3.616389741551e+03 1.193988647831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60931276e+00 -1.28384205e-01 -3.85939886e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007864945 -0.010655355 0.001023729 -0.013291107 -0.003988170 0.000136790 0.057043467 0.084306647 -0.006215966 0.029643524 -0.091940764 0.008055815 -0.075185556 0.004615411 -0.001434835 -0.001157376 0.005681147 -0.000488540 0.005235666 0.007295103 -0.000552423 0.003598666 -0.007771475 0.000700109 0.006677137 0.000150170 0.000060815 0.008203002 0.005782910 -0.000360272 -0.005496535 0.004805427 -0.000457971 -0.002684662 -0.018902809 0.001544285 -0.002235420 0.012522471 -0.001082435 0.014339404 -0.002305470 0.000376325 -0.009241730 -0.010063449 0.000730512 -0.003279636 -0.002543312 0.000180077 -0.001273423 0.000685987 -0.000091759 -0.002769750 0.005231895 -0.000498896 0.000320311 0.008801731 -0.000719144 0.004351409 0.000233742 0.000057823 -0.005834733 -0.003791905 -0.004523960 -0.005990985 -0.002956581 0.004936211 -0.005365335 -0.006429935 0.000446841 -0.003174858 0.007452355 -0.000664332 -0.000103331 0.006512960 -0.005297550 -0.000193097 0.007271270 0.004138752 0.091940764 0.018853187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.272235586391 -742.272263995747 -0.000028409356 -742.272258037499 0.000005958248 -742.272265674968 -0.000007637469 -742.272265866112 -0.000000191144 -742.272266075738 -0.000000209626 -742.272266092053 -0.000000016316 -742.272266093325 -0.000000001272 -742.272266093417 -0.000000000092 -742.272266093400 0.000000000018 -742.272266093429 -0.000000000029 -742.272266093 11 7.389336259614e+02 -3.586937202736e+03 1.179915904538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820442 -18.817084 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0.10156 0.14221 0.29685 0.12749 0.13371 -0.05435 -0.04057 0.14808 -0.04582 0.28637 0.16175 -0.26100 -0.00287 -0.00672 -0.16942 -0.06110 0.00409 0.01697 -0.00081 -0.02328 0.01056 0.00629 -0.00516 -0.00188 0.03654 -0.03152 0.00500 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13231 0.85938 0.94355 0.90115 1.17625 0.95903 1.30004 0.38029 0.14722 0.47204 1.13233 0.85935 0.94643 0.90045 1.01064 1.12081 1.29738 0.21358 0.30264 0.47309 1.13277 0.85885 0.98942 0.93787 1.20065 1.03786 1.04385 0.36793 0.28325 0.38391 1.13275 0.85886 0.98847 0.93519 1.31594 0.91344 1.05908 0.43849 0.21709 0.38198 1.15967 0.83055 0.89960 0.61198 1.00480 0.94161 0.96467 0.15949 0.01866 0.31289 1.17427 0.81392 0.74808 0.45142 0.90109 0.90170 0.82981 -0.10664 -0.29298 0.23126 1.17447 0.81384 0.77514 0.34522 0.92474 0.80487 0.79410 0.01819 -0.08302 0.19878 1.17449 0.81393 0.77938 0.32764 0.76459 0.96343 0.79066 -0.03958 -0.10690 0.18965 1.17422 0.81408 0.73917 0.56123 0.91038 0.92304 0.83443 0.12257 0.14684 0.28392 1.17439 0.81394 0.75197 0.58227 0.92814 0.93326 0.74420 0.11686 0.08149 0.22653 1.17428 0.81413 0.74346 0.53589 0.91495 0.91823 0.81629 0.04610 0.13263 0.28221 1.17441 0.81396 0.76250 0.53148 0.92173 0.97991 0.70116 0.02350 0.13785 0.20408 1.17436 0.81414 0.76082 0.48603 0.78243 0.96752 0.84453 -0.00331 0.13455 0.24369 1.17435 0.81430 0.74955 0.69212 0.91191 0.75351 0.96881 0.18124 0.10322 0.18256 1.17435 0.81431 0.74928 0.69099 0.90086 0.76627 0.96791 0.18976 0.09652 0.18483 0.50980 0.21925 0.51601 0.25379 0.51442 0.23649 0.50176 0.18648 0.51078 0.22398 0.51113 0.26012 0.51114 0.26027 0.51187 0.23298 0.51225 0.23632 0.51126 0.26024 0.51127 0.26019 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.271273 -0.256687 -0.236357 -0.241312 0.096076 0.348066 0.233673 0.342713 -0.509882 -0.353035 -0.378168 -0.250574 -0.204761 -0.531585 -0.535094 0.270953 0.230199 0.249092 0.311754 0.265243 0.228755 0.228590 0.255151 0.251426 0.228498 0.228541 0.00000 -3.87375987e+00 -6.99830467e-02 -4.72072569e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8461 -0.1779 -0.1200 9.8485 -111.5127 -70.3354 -89.2464 -9.2643 0.6636 -1.7273 -21.1479 20.0295 1.1184 -9.2643 0.6636 -1.7273 -250.7670 -41.5923 8.1835 -44.0498 15.5179 -2.0023 10.4559 -1.6387 4.4677 4.9761 -5033.8931 -1108.9059 -111.7629 -421.6517 0.7612 -65.6756 31.9727 -27.5267 51.1026 -959.5719 -746.7229 -241.1524 11.6246 -5.7125 -13.7575 0 -742.2722661 3.398E-9 1.167E-4 -15.72292,14.8914108,0.8315092,-6.8878003,0.4933449,-1.2841943 C01 [X(C10H11N1O4)] -3.8737599 -0.069983 -0.0472073 @ -0.000005967 0.000191169 -0.000012875 0.000144080 -0.000008768 -0.000010322 0.000093174 0.000182595 -0.000020544 -0.000186659 0.000269118 -0.000030742 -0.000054427 -0.000437366 0.000051235 0.000126297 0.000035435 -0.000002928 0.000221910 -0.000157509 0.000023395 -0.000297555 -0.000078459 0.000015388 -0.000030918 0.000007129 -0.000004347 0.000062667 0.000038639 -0.000003788 0.000064888 0.000038501 -0.000008239 -0.000194794 0.000011721 -0.000008320 0.000548344 -0.000049981 0.000009508 0.000065058 -0.000099340 0.000006872 -0.000120471 -0.000006024 0.000002025 -0.000022969 0.000015970 0.000001534 0.000021192 0.000022891 -0.000003177 -0.000016291 0.000017016 -0.000002502 -0.000061075 -0.000038804 0.000003234 -0.000243388 -0.000003628 -0.000004672 -0.000017771 -0.000024992 -0.000057390 -0.000020166 -0.000010250 0.000066151 -0.000030196 -0.000021245 0.000002979 -0.000012840 0.000039677 -0.000004223 -0.000017314 0.000027429 -0.000061136 -0.000014810 0.000039077 0.000052886 198.11129999999991 AuxInfo=1/0/N:15,14,10,11,12,13,9,6,8,7,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2;s7s8;s6;s8s10;s6;s5s12;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000275405 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,14,10,11,12,13,9,6,8,7,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2;s7s8;s6;s8s10;s6;s5s12;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14267.inp" -scrdir="/scratch/" chk=000275405-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275405 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000558 0.000122 0.016625 0.004482 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.310951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.8154328201 172 404 172 55 55 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 26 26 26 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,10,11,12,13,9,6,8,7,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2;s7s8;s6;s8s10;s6;s5s12;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831524 0.000000 6.192050 8.943850 0.000000 4.679488 8.483303 2.292357 0.000000 4.927121 8.042140 1.301435 1.297149 0.000000 2.399419 4.244659 4.857691 4.253125 3.833194 0.000000 1.393766 3.669272 6.086813 5.056487 4.939268 1.441957 0.000000 3.740254 1.394747 7.565996 7.099639 6.648285 2.853272 2.440447 0.000000 2.464523 2.367011 7.327856 6.447303 6.245519 2.481379 1.406927 1.416015 0.000000 3.689426 3.741142 5.261045 5.229135 4.506472 1.421831 2.443764 2.430481 2.819114 0.000000 4.230140 2.492075 6.653024 6.586436 5.908138 2.478922 2.838212 1.420723 2.465769 1.404244 0.000000 2.752884 5.697352 3.593625 2.801384 2.451178 1.454877 2.498206 4.307536 3.796106 2.536226 3.826378 0.000000 4.113652 6.645574 2.338421 2.383786 1.452758 2.519771 3.792880 5.257533 4.994515 3.056339 4.459570 1.367533 0.000000 1.467293 5.044322 7.603559 5.929343 6.320410 3.752673 2.457957 4.281874 2.866117 4.901261 5.138792 4.218770 5.576107 0.000000 6.158102 1.468870 9.542588 9.396220 8.789347 5.162449 4.893643 2.455268 3.720042 4.295808 2.893156 6.598525 7.345704 6.488146 0.000000 2.767434 2.529580 8.272402 7.199053 7.134405 3.485038 2.195145 2.155925 1.092186 3.910559 3.438410 4.691235 5.959301 2.569522 3.996651 0.000000 4.568882 4.636347 4.684106 5.119193 4.172808 2.173958 3.439920 3.418322 3.914144 1.095062 2.153613 2.769458 2.760530 5.873514 4.945720 5.005430 0.000000 5.322354 2.789324 7.153367 7.375999 6.566152 3.459958 3.930838 2.197876 3.462156 2.166667 1.092687 4.701341 5.118523 6.210746 2.595763 4.344294 2.470902 0.000000 2.330777 6.227036 3.902522 2.416478 2.615665 2.181957 2.668146 4.881216 4.072748 3.488943 4.660630 1.096471 2.102454 3.704748 7.283270 4.784372 3.848639 5.618989 0.000000 4.912262 6.654839 2.436348 3.294121 2.116404 2.910749 4.326901 5.315269 5.341506 2.916804 4.273132 2.207726 1.090596 6.376722 7.144922 6.382688 2.248385 4.718822 3.126307 0.000000 2.131048 4.802241 8.169827 6.577557 6.908088 4.123292 2.783340 4.207646 2.858332 5.127459 5.189860 4.745117 6.092513 1.106280 6.246212 2.370106 6.136335 6.217841 4.334425 6.826702 0.000000 2.131139 4.795653 8.169663 6.579702 6.908735 4.121957 2.781253 4.202475 2.853614 5.125125 5.186003 4.745202 6.092325 1.106309 6.238078 2.363860 6.134627 6.214056 4.335749 6.825572 1.811778 0.000000 2.046945 6.142948 7.694584 5.786754 6.393224 4.445318 3.325275 5.345920 3.935058 5.719992 6.114395 4.590350 5.883753 1.099080 7.584303 3.663599 6.615825 7.199911 3.842147 6.797541 1.805663 1.805787 0.000000 6.879153 2.048794 10.615616 10.386805 9.830217 6.135499 5.704599 3.324862 4.415005 5.358025 3.962905 7.585478 8.394227 7.011622 1.099221 4.447040 6.040461 3.689993 8.205683 8.228987 6.686737 6.677035 8.108704 0.000000 6.436053 2.133631 9.362030 9.365525 8.684471 5.220662 5.131530 2.781950 4.094717 4.228787 2.883536 6.606542 7.241826 6.886783 1.106202 4.499263 4.746154 2.393417 7.360484 6.954160 6.563738 6.801642 7.966218 1.804524 0.000000 6.428329 2.133250 9.351823 9.355905 8.674706 5.212850 5.124376 2.777596 4.089290 4.222107 2.878665 6.597753 7.232631 6.880012 1.106174 4.494857 4.739935 2.391949 7.351525 6.945151 6.803661 6.550208 7.958241 1.804713 1.811629 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,10,11,12,13,9,6,8,7,5,3,4,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s2;s7s8;s6;s8s10;s6;s5s12;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0405995 0.2749284 0.2180931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5607 LenP2D= 18739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.49D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.944337239452 -742.059479686042 -0.115142446590 -742.220144330432 -0.160664644390 -741.526183673021 0.693960657411 -742.209610235828 -0.683426562807 -742.268058587774 -0.058448351946 -742.270893985689 -0.002835397916 -742.272166473771 -0.001272488082 -742.272266553822 -0.000100080051 -742.272278412245 -0.000011858423 -742.272272740539 0.000005671706 -742.272271768544 0.000000971995 -742.272272854609 -0.000001086065 -742.272272947349 -0.000000092740 -742.272273016746 -0.000000069397 -742.272273021341 -0.000000004595 -742.272273021608 -0.000000000266 -742.272273021649 -0.000000000041 -742.272273021635 0.000000000013 -742.272273022 19 7.389336140067e+02 -3.586937224541e+03 1.179915904692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 1.50D+03 3.57D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 6.36D+02 7.24D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 1.88D+00 2.15D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 1.15D-03 3.95D-03. 61 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 2.16D-07 5.14D-05. 14 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.63D-11 5.66D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 2.26D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.041 4.398 153.043 -0.041 0.007 61.027 648.624 41.689 347.367 -0.208 -0.077 90.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1056.900S 2018-04-26T01:15:31.000+02:00 -18.82044 -18.81709 -18.77434 -18.77373 -14.18602 -9.99627 -9.99441 -9.97184 -9.96837 -9.95110 -9.93878 -9.93682 -9.93668 -9.92863 -9.92630 -1.08041 -0.99700 -0.99466 -0.92461 -0.80606 -0.76333 -0.72096 -0.71051 -0.67116 -0.65963 -0.62051 -0.57716 -0.55184 -0.51374 -0.50619 -0.47958 -0.46503 -0.46114 -0.44559 -0.44291 -0.43722 -0.43159 -0.41977 -0.41581 -0.40524 -0.39120 -0.37785 -0.37189 -0.36333 -0.34113 -0.32994 -0.30541 -0.30368 -0.29940 -0.26617 -0.24250 -0.23331 -0.22826 -0.21360 -0.20588 -0.12467 -0.06461 -0.04751 0.00380 0.01897 0.02497 0.06775 0.07372 0.07719 0.09292 0.09838 0.09897 0.12414 0.13280 0.13896 0.14969 0.15133 0.15360 0.15897 0.16871 0.17495 0.19500 0.20646 0.20953 0.21610 0.21674 0.23667 0.25295 0.25737 0.26007 0.27030 0.27731 0.28785 0.28966 0.29048 0.30591 0.31233 0.32549 0.32958 0.33938 0.35964 0.36249 0.37469 0.38107 0.38365 0.39366 0.40174 0.41800 0.42403 0.42964 0.43399 0.47316 0.48124 0.49035 0.52955 0.53836 0.54197 0.55680 0.57877 0.59575 0.59815 0.62285 0.64170 0.67883 0.68580 0.69568 0.72306 0.73624 0.74954 0.75334 0.78945 0.79457 0.79611 0.82463 0.83567 0.84250 0.87961 0.89450 0.93970 0.95384 0.97886 1.00011 1.02750 1.03419 1.04469 1.06036 1.06237 1.07663 1.11125 1.11974 1.15787 1.19583 1.23857 1.28584 1.31536 1.38013 1.41161 1.44011 1.55800 1.73257 1.74840 1.79252 22.23699 22.46798 22.49045 22.49636 22.53943 22.55907 22.64457 22.70206 22.71343 22.76513 31.32300 41.47106 41.51876 41.54781 41.56565 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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.271262 -0.256684 -0.236353 -0.241305 0.096063 0.348133 0.233725 0.342728 -0.509925 -0.353087 -0.378154 -0.250596 -0.204782 -0.531598 -0.535082 0.270930 0.230180 0.249083 0.311769 0.265264 0.228761 0.228592 0.255144 0.251424 0.228492 0.228540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.271262 -0.256684 -0.236353 -0.241305 0.096063 0.348133 0.233725 0.342728 -0.238995 -0.122907 -0.129071 0.061173 0.060481 0.180899 0.173374 0.00000 3.87432195e+00 -4.97437932e-02 1.45685334e-03 2.85040932e+02 4.39800981e+00 1.53043465e+02 -4.06688703e-02 6.50709920e-03 6.10273131e+01 -7.3504 -3.8713 -1.0797 -0.0007 -0.0004 0.0003 39.7906 52.1773 76.3694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7794 52.1652 76.3682 93.6527 104.3321 146.9796 165.5097 193.8258 197.7395 220.0650 233.9724 256.9878 260.0361 294.3583 376.3898 404.3145 462.1295 471.4816 531.5890 548.1537 581.7394 624.2134 661.4868 672.9542 703.8852 740.1865 800.7467 820.4082 843.0754 856.3996 886.3970 940.1962 942.9507 985.6669 1011.4763 1019.1156 1108.2992 1111.8059 1113.7928 1144.5847 1157.8643 1175.6468 1208.3997 1213.2286 1235.7917 1281.0871 1290.5488 1296.8731 1374.9726 1386.0718 1424.5496 1436.2509 1455.1986 1467.5414 1468.2598 1468.8405 1471.4638 1498.3000 1564.5859 1617.3351 1626.8341 2971.9527 2972.7880 3065.3927 3066.1819 3134.9074 3136.4642 3146.8531 3147.8514 3177.0898 3181.9278 3197.9597 8.0437 5.3832 6.8756 3.1893 3.4773 3.7816 3.6890 1.5961 1.6554 5.6654 1.5680 6.0825 2.0773 4.2470 3.7892 4.6831 2.7670 6.7420 6.5864 5.9431 4.1195 4.5099 4.7211 9.1970 6.1236 2.7779 1.5262 4.9298 1.7156 1.7999 6.3745 1.3814 5.5826 9.4173 3.2111 1.2381 2.1043 1.2574 1.2572 1.4643 1.3699 1.9775 2.0081 2.8821 1.7842 2.4943 1.5624 2.3966 4.5872 4.3489 1.9190 1.2105 1.7434 1.1255 1.0498 1.0497 1.0903 2.6148 7.1935 5.9984 6.1770 1.0324 1.0324 1.1046 1.1046 1.1003 1.1004 1.0881 1.0896 1.0948 1.0917 1.0941 0.0075 0.0086 0.0236 0.0165 0.0223 0.0481 0.0595 0.0353 0.0381 0.1617 0.0506 0.2367 0.0828 0.2168 0.3163 0.4510 0.3482 0.8830 1.0966 1.0521 0.8214 1.0353 1.2171 2.4540 1.7876 0.8967 0.5766 1.9550 0.7185 0.7778 2.9509 0.7194 2.9246 5.3906 1.9356 0.7576 1.5229 0.9158 0.9189 1.1303 1.0821 1.6103 1.7276 2.4995 1.6054 2.4119 1.5331 2.3749 5.1096 4.9227 2.2945 1.4712 2.1752 1.4281 1.3334 1.3343 1.3909 3.4585 10.3751 9.2446 9.6319 5.3727 5.3755 6.1153 6.1186 6.3713 6.3781 6.3486 6.3613 6.5112 6.5124 6.5928 0.0893 0.0311 1.3322 13.3268 0.6482 2.7592 3.8240 2.6122 0.0008 2.7679 0.0034 2.7709 1.5050 1.8989 1.1437 5.3155 7.7526 7.7444 33.0069 1.1889 16.1449 6.3255 0.2542 5.1680 1.6913 0.3530 38.0462 2.0769 13.5707 63.4441 2.7952 0.0589 26.7426 34.1927 69.5462 38.5855 138.3786 0.0938 0.1575 21.4819 13.8672 112.4701 324.0664 689.7234 40.9477 87.7482 21.4722 39.9827 173.8069 64.3320 26.2887 13.4735 55.0794 82.8059 13.8814 17.0632 30.1964 55.2008 84.1450 581.0524 66.0243 59.7866 70.6448 30.9590 47.3041 21.6561 12.8019 5.7194 3.4295 9.1395 2.0896 9.6048 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.43 0.00 0.00 -0.46 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 -0.32 0.00 0.00 0.40 0.02 0.07 0.20 -0.02 -0.07 0.20 0.00 0.00 0.21 0.00 0.00 0.06 0.04 0.05 -0.04 -0.04 -0.05 -0.04 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 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