Gaussian 09 GINC-KIMIK2029 CBGUSER 000149258 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 1 1 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10349.inp" -scrdir="/scratch/" chk=000149258.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149258 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 4 6 11 3 4 7 5 9 8 6 10 16 12 17 13 18 14 19 15 20 21 22 23 13 24 25 15 26 27 1.3882 1.3775 1.463 1.4335 1.4185 1.4163 1.4139 1.4172 1.4034 1.3929 1.4042 1.0849 1.399 1.087 1.3904 1.0852 1.3975 1.087 1.3914 1.0885 1.0932 1.0931 1.0933 1.3886 1.0863 1.0859 1.3868 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 6 3 3 4 2 2 5 1 1 2 3 3 6 1 1 5 2 2 12 4 4 13 3 3 14 5 5 15 1 1 1 21 21 22 7 7 13 8 8 12 9 9 15 10 10 14 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 11 11 4 7 7 5 9 9 2 8 8 6 10 10 5 16 16 12 17 17 13 18 18 14 19 19 15 20 20 21 22 23 22 23 23 13 24 24 12 25 25 15 26 26 14 27 27 119.9206 122.7038 117.3756 119.0408 124.6705 116.2887 118.9191 124.3 116.7809 120.5673 117.9361 121.4966 119.6638 120.7837 119.5525 121.8884 115.9153 122.1963 121.9893 121.1067 116.904 120.385 122.6641 116.9509 122.0214 121.0815 116.897 120.8636 120.5959 118.5405 110.6798 108.4738 108.4734 108.6004 108.5879 112.0367 120.1994 119.8147 119.986 119.641 120.204 120.155 119.9708 119.9264 120.1029 119.5796 120.1688 120.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 11 11 4 4 11 11 4 4 4 6 6 6 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 1 1 2 2 3 3 10 10 3 3 6 6 2 2 17 17 4 4 18 18 3 3 19 19 5 5 20 20 7 7 24 24 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 4 4 4 4 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 2 8 2 8 5 16 5 16 21 22 23 21 22 23 5 9 5 9 1 8 1 8 12 17 12 17 6 10 6 10 14 19 14 19 13 18 13 18 1 16 1 16 15 20 15 20 13 24 13 24 12 25 12 25 15 26 15 26 14 27 14 27 8 25 8 25 10 27 10 27 -0.0049 -179.9865 179.9768 -0.0048 0.0148 179.989 -179.9678 0.0064 179.995 -60.9557 60.9612 -0.0229 119.0264 -119.0567 -0.0044 -179.9802 -179.9992 0.0251 -0.0001 179.9809 179.9951 -0.024 -179.981 0.0022 0.0242 -179.9926 0.0138 -179.9766 179.9914 0.001 179.9703 -0.0143 -0.0059 -179.9905 179.9916 -0.0176 0.0102 -179.999 -0.0194 -179.9919 179.9712 -0.0014 -0.0004 179.9985 -179.9908 0.0081 -0.0104 179.9942 -179.9943 0.0103 0.0048 -179.9992 -179.9864 0.0095 0.0103 -179.995 179.9955 -0.0098 0.0046 179.9944 -179.9943 -0.0045 -0.0048 179.9993 179.9906 -0.0053 -0.0095 -179.9992 179.9959 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6168 LenP2D= 21351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.70D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00858 0.01510 0.01791 0.01809 0.01845 0.01888 0.01926 0.01968 0.01987 0.02006 0.02036 0.02055 0.02071 0.02101 0.02116 0.02123 0.02167 0.02186 0.02191 0.02199 0.02228 0.02234 0.07528 0.07604 0.12470 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16121 0.16237 0.21729 0.22006 0.22209 0.22575 0.23297 0.24380 0.24519 0.24759 0.25088 0.28741 0.34417 0.34447 0.34490 0.34902 0.34992 0.35161 0.35242 0.35274 0.35299 0.35304 0.35358 0.35467 0.35697 0.37997 0.39069 0.39761 0.40683 0.40761 0.43211 0.43636 0.44985 0.45575 0.45734 0.46037 0.46749 0.46957 0.47208 0.48818 0.50751 RFO step: Lambda=-2.81662602D-06. 1 2 0.00121335 0.00000071 0.00000043 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.69009 2.55146 2.81898 2.75874 2.72502 2.69577 2.73082 2.68963 2.68767 2.68279 2.70804 2.06636 2.64481 2.06515 2.64713 2.06299 2.65220 2.06489 2.63753 2.07039 2.07711 2.08229 2.08229 2.68758 2.06720 2.06740 2.69853 2.06887 2.06678 2.11686 2.08719 2.07913 2.09241 2.13923 2.05155 2.06057 2.16674 2.05588 2.07459 2.09967 2.10892 2.07891 2.11159 2.09268 2.14302 2.03812 2.10205 2.11905 2.08873 2.07541 2.09097 2.11391 2.07831 2.10441 2.10540 2.07338 2.08993 2.08646 2.10680 1.90516 1.92106 1.92105 1.90065 1.90064 1.91499 2.09720 2.09389 2.09210 2.09869 2.08892 2.09558 2.11729 2.08411 2.08179 2.08727 2.10338 2.09254 0.00001 -3.14157 3.14159 0.00001 0.00001 3.14158 -3.14157 0.00000 3.14154 -1.05650 1.05640 -0.00006 2.08509 -2.08521 0.00003 -3.14156 -3.14158 0.00002 -0.00003 3.14155 3.14158 -0.00002 -3.14156 0.00002 0.00001 -3.14158 -0.00001 3.14159 3.14158 -0.00001 3.14159 0.00001 0.00000 -3.14157 -3.14159 0.00002 0.00001 -3.14156 -0.00001 -3.14159 3.14157 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 -0.00016 0.00041 0.00015 0.00006 -0.00032 0.00019 -0.00020 0.00012 -0.00032 0.00019 -0.00011 -0.00005 0.00010 -0.00007 0.00004 0.00009 0.00007 -0.00004 0.00000 -0.00001 -0.00010 -0.00006 -0.00006 0.00000 -0.00004 -0.00004 -0.00004 -0.00007 -0.00004 -0.00021 -0.00021 0.00042 -0.00001 0.00020 -0.00018 0.00003 0.00004 -0.00007 0.00025 -0.00062 0.00038 -0.00001 0.00014 -0.00013 -0.00004 0.00006 -0.00002 -0.00006 0.00008 -0.00003 -0.00013 0.00009 0.00004 -0.00002 0.00008 -0.00006 -0.00002 0.00006 -0.00003 0.00004 -0.00006 -0.00006 0.00000 0.00000 0.00007 0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00046 -0.00022 -0.00001 0.00023 -0.00007 0.00026 0.00002 0.00000 -0.00008 0.00001 -0.00002 0.00016 0.00000 0.00013 0.00009 0.00016 0.00000 0.00016 0.00001 0.00005 0.00005 0.00005 0.00005 0.00003 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00023 0.00033 -0.00010 0.00005 0.00001 -0.00006 0.00027 -0.00034 0.00007 0.00006 -0.00003 -0.00003 -0.00015 -0.00028 0.00043 0.00006 0.00018 -0.00023 0.00002 0.00005 -0.00007 0.00009 0.00004 -0.00013 0.00004 0.00027 -0.00032 0.00010 0.00013 0.00014 -0.00011 -0.00011 -0.00016 0.00005 -0.00027 0.00022 -0.00008 -0.00007 0.00015 -0.00006 -0.00021 0.00027 0.00001 -0.00029 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00015 0.00077 0.00006 -0.00111 0.00051 -0.00083 0.00022 -0.00064 0.00057 -0.00026 -0.00010 0.00001 -0.00018 -0.00009 0.00009 -0.00007 -0.00008 -0.00024 -0.00003 -0.00035 -0.00025 -0.00025 -0.00002 -0.00016 -0.00014 -0.00004 -0.00022 -0.00015 -0.00077 -0.00062 0.00139 0.00018 0.00027 -0.00045 -0.00004 0.00015 -0.00011 0.00045 -0.00160 0.00115 -0.00004 0.00047 -0.00044 0.00022 0.00063 -0.00085 -0.00028 0.00015 0.00013 -0.00064 0.00043 0.00021 -0.00022 0.00034 -0.00011 -0.00022 -0.00006 0.00028 0.00003 -0.00044 -0.00044 0.00004 0.00005 0.00077 0.00014 0.00051 -0.00065 0.00008 0.00021 -0.00028 0.00012 0.00047 -0.00059 -0.00004 0.00062 -0.00059 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00017 0.00021 0.00003 -0.00017 0.00022 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00061 0.00055 0.00004 -0.00088 0.00044 -0.00058 0.00024 -0.00064 0.00049 -0.00025 -0.00012 0.00016 -0.00018 0.00004 0.00018 0.00009 -0.00008 -0.00008 -0.00002 -0.00031 -0.00020 -0.00020 0.00002 -0.00013 -0.00012 -0.00004 -0.00020 -0.00012 -0.00078 -0.00064 0.00142 -0.00005 0.00060 -0.00055 0.00001 0.00015 -0.00017 0.00072 -0.00194 0.00122 0.00003 0.00044 -0.00047 0.00007 0.00035 -0.00043 -0.00022 0.00032 -0.00010 -0.00062 0.00048 0.00014 -0.00013 0.00038 -0.00025 -0.00017 0.00021 -0.00004 0.00013 -0.00031 -0.00030 -0.00006 -0.00006 0.00061 0.00019 0.00024 -0.00043 -0.00001 0.00014 -0.00013 0.00006 0.00026 -0.00032 -0.00003 0.00033 -0.00030 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00017 0.00019 0.00003 -0.00016 0.00020 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 2.69010 2.55207 2.81953 2.75878 2.72413 2.69622 2.73025 2.68987 2.68704 2.68328 2.70779 2.06624 2.64497 2.06497 2.64716 2.06316 2.65229 2.06481 2.63746 2.07037 2.07680 2.08209 2.08209 2.68760 2.06707 2.06728 2.69849 2.06867 2.06666 2.11608 2.08655 2.08055 2.09236 2.13983 2.05099 2.06058 2.16689 2.05571 2.07531 2.09774 2.11014 2.07894 2.11203 2.09222 2.14309 2.03847 2.10162 2.11882 2.08905 2.07531 2.09035 2.11439 2.07845 2.10428 2.10577 2.07313 2.08976 2.08667 2.10676 1.90529 1.92075 1.92075 1.90058 1.90058 1.91560 2.09738 2.09413 2.09167 2.09869 2.08906 2.09544 2.11735 2.08438 2.08146 2.08725 2.10371 2.09223 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 3.14156 -1.05666 1.05659 -0.00004 2.08493 -2.08500 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000107 0.005884 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422911e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 4 6 11 3 4 7 5 9 8 6 10 16 12 17 13 18 14 19 15 20 21 22 23 13 24 25 15 26 27 1.4235 1.3502 1.4917 1.4599 1.442 1.4265 1.4451 1.4233 1.4223 1.4197 1.433 1.0935 1.3996 1.0928 1.4008 1.0917 1.4035 1.0927 1.3957 1.0956 1.0992 1.1019 1.1019 1.4222 1.0939 1.094 1.428 1.0948 1.0937 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 6 3 3 4 2 2 5 1 1 2 3 3 6 1 1 5 2 2 12 4 4 13 3 3 14 5 5 15 1 1 1 21 21 22 7 7 13 8 8 12 9 9 15 10 10 14 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 11 11 4 7 7 5 9 9 2 8 8 6 10 10 5 16 16 12 17 17 13 18 18 14 19 19 15 20 20 21 22 23 22 23 23 13 24 24 12 25 25 15 26 26 14 27 27 121.2873 119.5873 119.1254 119.8864 122.5687 117.5449 118.0618 124.1449 117.7933 118.8654 120.3025 120.8322 119.113 120.985 119.902 122.7861 116.7756 120.4383 121.4125 119.6752 118.9122 119.8038 121.118 119.0783 120.5739 120.6304 118.7957 119.7442 119.5453 120.7105 109.1576 110.0684 110.0681 108.8991 108.8988 109.7211 120.1605 119.9712 119.8683 120.2461 119.6862 120.0677 121.3117 119.4108 119.2775 119.5919 120.5147 119.8934 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 11 11 4 4 11 11 4 4 4 6 6 6 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 1 1 2 2 3 3 10 10 3 3 6 6 2 2 17 17 4 4 18 18 3 3 19 19 5 5 20 20 7 7 24 24 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 4 4 4 4 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 2 8 2 8 5 16 5 16 21 22 23 21 22 23 5 9 5 9 1 8 1 8 12 17 12 17 6 10 6 10 14 19 14 19 13 18 13 18 1 16 1 16 15 20 15 20 13 24 13 24 12 25 12 25 15 26 15 26 14 27 14 27 8 25 8 25 10 27 10 0.0007 -179.9988 -180.0 0.0005 0.0006 -180.0005 180.0013 0.0002 179.997 -60.5327 60.5272 -0.0037 119.4666 -119.4735 0.0015 -179.9981 -179.9994 0.001 -0.0017 179.9978 179.9992 -0.0013 -179.9984 0.0014 0.0007 -179.9995 -0.0003 180.0 179.9993 -0.0004 -180.0001 0.0007 0.0003 -179.9989 -179.9996 0.0013 0.0009 -179.9982 -0.0007 180.0004 179.999 0.0001 0.0 -179.9999 -179.9997 0.0005 0.0004 -180.0002 180.0005 0.0 0.0002 180.0004 179.9993 -0.0006 0.0003 -179.9997 179.9995 -0.0005 0.0006 -180.0 -179.9996 -0.0002 -0.0008 179.999 179.9997 -0.0004 -0.0007 179.9998 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437643 0.000000 2.820950 1.433506 0.000000 1.388182 1.418523 2.457919 0.000000 2.421750 2.452402 1.413893 2.805827 0.000000 1.377511 2.796808 2.426642 2.394207 1.392891 0.000000 3.694432 1.416302 2.524029 2.407846 3.783503 4.209754 0.000000 2.392055 2.462077 3.756437 1.403389 4.208393 3.659392 2.779957 0.000000 4.235805 2.520572 1.417248 3.787292 2.411112 3.694063 3.037840 4.979300 0.000000 3.692099 3.747293 2.450148 4.209529 1.404227 2.416901 4.970992 5.611435 2.771783 0.000000 1.463040 3.798035 4.282378 2.502436 3.731199 2.427227 4.909632 2.836141 5.695220 4.840210 0.000000 4.174281 2.462207 3.799189 2.786999 4.911923 5.034803 1.399001 2.402321 4.435878 6.199962 5.085193 0.000000 3.672301 2.847786 4.280265 2.424179 5.083597 4.817242 2.416563 1.390397 5.241402 6.468682 4.225805 1.388603 0.000000 5.068479 3.796031 2.462071 4.917864 2.796374 4.189027 4.434465 6.208399 1.397459 2.400923 6.472004 5.831679 6.592317 0.000000 4.852485 4.274484 2.841729 5.088078 2.431588 3.695592 5.236892 6.473557 2.410901 1.391435 6.114988 6.588596 7.117743 1.386813 0.000000 2.093055 3.880314 3.426502 3.349677 2.174295 1.084916 5.291295 4.484915 4.583012 2.680782 2.545030 6.070043 5.738200 4.842655 4.068463 0.000000 4.608903 2.185943 2.804369 3.412218 4.201487 4.905511 1.087037 3.865690 2.772826 5.185273 5.905499 2.124885 3.378112 4.121796 5.158441 5.986371 0.000000 2.657890 3.458510 4.644961 2.188823 4.858067 4.032250 3.864270 1.085164 5.943595 6.230998 2.493221 3.365531 2.116236 7.106174 7.229179 4.656823 4.949176 0.000000 4.924044 2.797733 2.186518 4.200606 3.413346 4.601669 2.769597 5.190759 1.087018 3.857669 6.381123 4.121037 5.160537 2.123420 3.373293 5.557948 2.139017 6.231845 0.000000 4.035224 4.621848 3.438356 4.836578 2.170894 2.659498 5.924263 6.205892 3.860197 1.088540 4.927595 7.082599 7.203330 3.378665 2.137366 2.461328 6.220847 6.680668 4.945744 0.000000 2.113082 4.550214 4.743853 3.399303 3.883471 2.490581 5.783782 3.912467 6.108429 4.737474 1.093171 6.096069 5.302703 6.679470 6.098285 2.123432 6.720488 3.573699 6.918017 4.580923 0.000000 2.085424 4.124510 4.760323 2.795413 4.344070 3.125621 5.089638 2.808560 6.157359 5.483383 1.093141 5.094706 4.120398 7.003194 6.718065 3.283486 6.113548 2.290772 6.768151 5.603554 1.775471 0.000000 2.085509 4.124794 4.760757 2.795496 4.344567 3.125893 5.089826 2.808582 6.157973 5.484096 1.093261 5.094860 4.120501 7.004009 6.718897 3.283821 6.113779 2.290499 6.768757 5.604271 1.775430 1.813000 0.000000 5.260593 3.439301 4.676902 3.873313 5.884939 6.097994 2.156059 3.388206 5.089534 7.118074 6.142190 1.086335 2.148532 6.478157 7.373611 7.143213 2.431151 4.256383 4.568351 8.046775 7.167214 6.104518 6.104648 0.000000 4.542652 3.933649 5.366029 3.409191 6.138094 5.774526 3.401767 2.152065 6.308367 7.531087 4.841564 2.149933 1.085863 7.668480 8.202723 6.634394 4.267374 2.428671 6.170146 8.234149 5.934727 4.608598 4.608667 2.477015 0.000000 6.130572 4.673312 3.439806 5.889990 3.882438 5.275121 5.087853 7.126324 2.155664 3.387811 7.546236 6.478297 7.377311 1.086095 2.147963 5.912562 4.568653 8.068069 2.431215 4.275143 7.765559 8.059304 8.060189 6.994137 8.433221 0.000000 5.808588 5.360074 3.927454 6.141762 3.414511 4.567653 6.304357 7.534944 3.397487 2.152520 6.992553 7.665159 8.202419 2.149237 1.085735 4.755863 6.169118 8.259719 4.264706 2.457216 6.856675 7.611799 7.612732 8.430309 9.287105 2.478540 0.000000 1.1052079 0.5278060 0.3580523 -10.07867 -10.07798 -10.05741 -10.05406 -10.05279 -10.05107 -10.05083 -10.04806 -10.04688 -10.04568 -1.09338 -0.95873 -0.93924 -0.88495 -0.86658 -0.84795 -0.81787 -0.81215 -0.75931 -0.73749 -0.71846 -0.68374 -0.65992 -0.64317 -0.62685 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0.72760 0.92361 0.80548 0.99030 0.14832 0.10473 0.19838 1.17439 0.81403 0.75988 0.54412 0.92870 0.96255 0.72867 0.00496 0.10519 0.21205 1.17439 0.81403 0.75982 0.55817 0.97168 0.92308 0.72702 0.12938 -0.02625 0.20569 1.17442 0.81401 0.76446 0.53784 0.94433 0.95857 0.70754 0.04478 0.06212 0.20545 1.17437 0.81407 0.75987 0.53658 0.97011 0.92367 0.73502 0.14024 -0.03837 0.20906 0.51380 0.20173 0.51686 0.23163 0.51733 0.20642 0.51733 0.22987 0.51459 0.22571 0.51109 0.23478 0.50894 0.21250 0.50890 0.21258 0.51450 0.21562 0.51466 0.21477 0.51433 0.21326 0.51447 0.21133 -0.6131 3.1133 -0.0016 3.1731 -43.7895 -50.0905 -89.7254 -3.2794 -0.0006 -0.0008 17.4123 11.1113 -28.5236 -3.2794 -0.0006 -0.0008 19.4922 19.0653 0.0041 -11.4579 -11.9993 -0.0340 -0.9428 2.7180 -0.0029 0.0042 -1929.1463 -996.2237 -101.2275 15.5848 -0.0387 -3.1746 -0.0022 -0.0039 0.0013 -490.5952 -495.0477 -246.4619 0.0267 -0.0076 -4.7609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467351 0.000000 2.856721 1.459864 0.000000 1.423536 1.442016 2.511679 0.000000 2.431942 2.490848 1.445088 2.858308 0.000000 1.350175 2.822967 2.469824 2.417799 1.419669 0.000000 3.753107 1.426541 2.531471 2.452960 3.819905 4.247705 0.000000 2.468275 2.490887 3.819120 1.422256 4.280262 3.708329 2.830989 0.000000 4.277840 2.547443 1.423293 3.841912 2.456039 3.752868 3.026759 5.036352 0.000000 3.723052 3.816901 2.504809 4.290487 1.433032 2.469300 5.032877 5.711916 2.846654 0.000000 1.491739 3.835620 4.348278 2.519669 3.785124 2.451302 4.972479 2.878534 5.768614 4.915722 0.000000 4.247612 2.464754 3.812333 2.824098 4.954561 5.077196 1.399573 2.447843 4.425952 6.267930 5.154992 0.000000 3.744745 2.857657 4.317233 2.442441 5.139803 4.859905 2.445732 1.400800 5.265531 6.553541 4.279223 1.422205 0.000000 5.089643 3.818532 2.455127 4.964514 2.811865 4.231533 4.428828 6.263447 1.403483 2.440427 6.533781 5.827305 6.618814 0.000000 4.877382 4.327665 2.869568 5.156432 2.446681 3.740725 5.274634 6.557767 2.468211 1.395722 6.184528 6.629747 7.181741 1.428002 0.000000 2.085393 3.915804 3.468153 3.387505 2.187243 1.093472 5.339569 4.553507 4.639693 2.704660 2.589560 6.129233 5.801496 4.878493 4.094431 0.000000 4.644950 2.184704 2.767723 3.450290 4.197395 4.915305 1.092829 3.923631 2.705865 5.200086 5.956068 2.152210 3.429653 4.064261 5.147177 6.001361 0.000000 2.720687 3.485619 4.704540 2.195317 4.920024 4.067106 3.922510 1.091685 6.000997 6.320169 2.517777 3.431427 2.154168 7.158913 7.305296 4.713872 5.015017 0.000000 4.961386 2.812218 2.191917 4.240510 3.459056 4.653897 2.736496 5.225749 1.092692 3.938752 6.441318 4.082744 5.159687 2.154332 3.446908 5.611623 2.052052 6.269802 0.000000 4.044265 4.681495 3.491176 4.900239 2.191422 2.695345 5.982185 6.291293 3.942175 1.095604 4.982105 7.145787 7.277690 3.441855 2.170316 2.467105 6.236367 6.751955 5.034350 0.000000 2.123580 4.590909 4.810200 3.422092 3.933216 2.513574 5.846917 3.960821 6.186577 4.805762 1.099157 6.167162 5.360731 6.745074 6.165009 2.166211 6.766060 3.604688 6.985064 4.628886 0.000000 2.137183 4.175417 4.844138 2.821697 4.419392 3.170032 5.165189 2.847241 6.247644 5.581767 1.101903 5.173302 4.174850 7.084756 6.810320 3.347309 6.182816 2.305428 6.842751 5.680659 1.790791 0.000000 2.137177 4.175386 4.844146 2.821653 4.419427 3.170067 5.165136 2.847168 6.247664 5.581825 1.101900 5.173228 4.174771 7.084798 6.810376 3.347370 6.182767 2.305363 6.842761 5.680731 1.790787 1.802168 0.000000 5.341523 3.452735 4.693753 3.918003 5.933143 6.147872 2.164517 3.435520 5.077787 7.190060 6.219406 1.093913 2.183778 6.473044 7.417218 7.209106 2.474420 4.328110 4.526115 8.115532 7.246038 6.189717 6.189639 0.000000 4.627740 3.951666 5.411253 3.433993 6.204526 5.827970 3.435102 2.162653 6.337546 7.625970 4.905240 2.186015 1.094023 7.701182 8.275247 6.711219 4.328222 2.473179 6.171097 8.318987 6.004386 4.669038 4.668956 2.515114 0.000000 6.162466 4.705820 3.442544 5.946661 3.906656 5.326325 5.087756 7.189250 2.162737 3.426280 7.617143 6.476727 7.409842 1.094799 2.183318 5.955743 4.517306 8.129702 2.467442 4.340954 7.839854 8.150127 8.150171 6.988913 8.470322 0.000000 5.848501 5.421352 3.963051 6.222462 3.444835 4.632256 6.345193 7.631580 3.451665 2.166650 7.081417 7.710354 8.275176 2.189088 1.093690 4.803499 6.156310 8.350200 4.336151 2.510579 6.945530 7.723103 7.723170 8.474912 9.368572 2.508494 0.000000 1.0716229 0.5193897 0.3506282 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6555 NPrTT= 33762 LenC2= 6161 LenP2D= 21245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.02D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.222714950837 -594.276541249923 -0.053826299086 -594.350166574006 -0.073625324083 -593.882554461743 0.467612112263 -594.390976256688 -0.508421794945 -594.426207055355 -0.035230798667 -594.427712150632 -0.001505095277 -594.427761401927 -0.000049251295 -594.427773498700 -0.000012096773 -594.427796271824 -0.000022773125 -594.427795845602 0.000000426222 -594.427796547306 -0.000000701704 -594.427796612511 -0.000000065205 -594.427796629932 -0.000000017422 -594.427796630416 -0.000000000484 -594.427796630535 -0.000000000119 -594.427796630541 -0.000000000007 -594.427796631 17 5.921596721421e+02 -3.181199674993e+03 1.085980553637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41204982e-01 1.22485809e+00 -6.23352396e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.054385237 0.012985852 0.000012077 -0.006159406 -0.008214360 0.000039119 0.008951480 -0.022913050 -0.000019913 -0.016140700 0.004802394 -0.000030161 0.002342175 0.005882869 0.000013074 -0.035122804 0.008977955 -0.000030925 -0.000814086 -0.009756957 -0.000025835 -0.015888553 0.000591043 0.000010594 -0.003983109 -0.011493573 -0.000011665 0.022991465 0.006904155 0.000008287 -0.007132117 0.002382372 0.000085434 0.014283076 -0.017918661 0.000016935 -0.012742332 0.012419302 -0.000003207 -0.011096235 -0.020376463 0.000023099 0.012135052 0.024789363 -0.000016522 0.003129859 0.004412047 0.000007751 0.005454841 -0.001937602 0.000006358 0.000404182 0.005825155 -0.000005063 -0.004483201 -0.003431687 0.000004796 -0.000585086 0.005509442 0.000001928 0.003258861 0.001763627 -0.000006853 -0.007173700 0.003265856 -0.002212918 -0.007137513 0.003260797 0.002139333 -0.001241011 -0.005121729 -0.000001947 -0.005508554 0.000669342 -0.000001862 0.002581253 -0.004941322 -0.000002995 0.005290924 0.001663831 0.000001080 0.054385237 0.010641655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.437930274122 -594.437957695506 -0.000027421384 -594.437953624433 0.000004071074 -594.437958609452 -0.000004985020 -594.437958743889 -0.000000134437 -594.437958751336 -0.000000007447 -594.437958753336 -0.000000001999 -594.437958753470 -0.000000000135 -594.437958753489 -0.000000000019 -594.437958753481 0.000000000008 -594.437958753 10 5.913793991860e+02 -3.159902666352e+03 1.075870375246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.252562 -10.129522 -10.115730 -10.091434 -10.084502 -10.082724 -10.082091 -10.061462 -10.059710 -10.057663 -10.054130 -10.053789 -10.053416 -10.051902 -10.050300 -1.086400 -0.947177 -0.930499 -0.875015 -0.859410 -0.842434 -0.812938 -0.810511 -0.752323 -0.732153 -0.715443 -0.678953 -0.654123 -0.641331 -0.624840 -0.594381 -0.586325 -0.585384 -0.554731 -0.551045 -0.548610 -0.532671 -0.527689 -0.518151 -0.515688 -0.512221 -0.474521 -0.471601 -0.467653 -0.463962 -0.449978 -0.442900 -0.407245 -0.397948 -0.366151 -0.355963 -0.259111 -0.215375 -0.186447 -0.158637 -0.138713 -0.085588 -0.062992 -0.061817 -0.050861 -0.031376 -0.021450 -0.011736 -0.009190 -0.007233 0.005556 0.009787 0.014196 0.017000 0.035046 0.045788 0.050971 0.069190 0.071418 0.071764 0.076347 0.095470 0.100298 0.114500 0.118780 0.125474 0.126580 0.132709 0.140558 0.147079 0.148255 0.173203 0.174917 0.182084 0.186598 0.195950 0.202862 0.206564 0.206634 0.219309 0.232802 0.236961 0.240479 0.242616 0.249541 0.261394 0.269559 0.271200 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0.81404 0.76388 0.55633 0.93766 0.94459 0.70092 0.04119 0.06536 0.21014 1.17442 0.81411 0.75937 0.55408 0.96366 0.90867 0.73092 0.13641 -0.03268 0.21438 0.51000 0.20638 0.51466 0.23966 0.51434 0.21422 0.51437 0.23552 0.51092 0.23192 0.50880 0.23977 0.50526 0.21462 0.50526 0.21462 0.51080 0.22360 0.51065 0.22382 0.51074 0.22447 0.51041 0.22022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.123940 0.276693 0.297405 0.226405 0.364135 -0.364273 -0.344506 -0.304944 -0.343503 -0.354882 -0.617590 -0.236190 -0.227848 -0.208576 -0.223345 0.283623 0.245674 0.271444 0.250110 0.257163 0.251427 0.280119 0.280118 0.265596 0.265527 0.264792 0.269363 1.00000 -2.73248803e-01 1.23511304e+00 -3.07204506e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6945 3.1393 -0.0008 3.2153 -43.0083 -49.0857 -90.4862 -3.5596 0.0008 -0.0018 17.8517 11.7744 -29.6262 -3.5596 0.0008 -0.0018 18.4126 20.6232 0.0326 -12.8724 -10.3225 0.0036 -1.1871 2.8321 0.0054 0.0015 -1950.5969 -1020.5351 -102.8839 14.9590 -0.0043 -5.7311 0.0058 -0.0115 0.0193 -495.0458 -506.5309 -254.6894 0.0023 -0.0010 -4.4382 0 -594.4379588 3.786E-9 1.712E-4 13.2723358,8.7539875,-22.0263233,-2.6464555,0.0005781,-0.0013043 C01 [X(C14H12N1)] -0.2092734 1.1268115 -0.0000723 @ -0.000547856 0.000154675 -0.000000781 0.000014124 0.000385527 -0.000000689 -0.000035624 0.000384802 0.000000503 0.000179811 -0.000808330 -0.000000221 0.000213216 -0.000513754 0.000000251 0.000338718 0.000074395 -0.000001035 0.000020020 -0.000160718 -0.000000068 0.000331241 0.000469193 -0.000000421 -0.000059813 -0.000086693 -0.000000555 -0.000186643 0.000118793 0.000000745 -0.000333874 0.000120154 -0.000000254 -0.000056295 -0.000032805 -0.000000195 -0.000049733 -0.000061769 0.000000089 0.000103272 -0.000054775 0.000000455 0.000036171 0.000011187 -0.000000699 0.000017637 -0.000059339 0.000000482 -0.000086893 0.000031153 0.000000056 -0.000075011 0.000063268 0.000000644 0.000071967 0.000013462 0.000000417 0.000039741 -0.000025537 -0.000000050 -0.000072979 -0.000064800 -0.000000199 0.000084319 -0.000019229 0.000016919 0.000083426 -0.000018618 -0.000015756 -0.000016869 0.000053663 0.000000107 0.000042294 -0.000007487 0.000000135 -0.000019211 0.000070585 0.000000074 -0.000035155 -0.000037000 0.000000047 182.15649999999994 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000149258 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.15649999999994 1 1 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10772.inp" -scrdir="/scratch/" chk=000149258-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 000149258 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000785 0.000167 0.003973 0.001482 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.688264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.2149185019 174 408 174 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467350 0.000000 2.856721 1.459865 0.000000 1.423536 1.442016 2.511679 0.000000 2.431942 2.490849 1.445088 2.858309 0.000000 1.350174 2.822966 2.469825 2.417799 1.419669 0.000000 3.753107 1.426542 2.531472 2.452960 3.819906 4.247706 0.000000 2.468275 2.490887 3.819120 1.422256 4.280263 3.708329 2.830989 0.000000 4.277839 2.547443 1.423292 3.841911 2.456039 3.752868 3.026759 5.036351 0.000000 3.723051 3.816901 2.504809 4.290487 1.433032 2.469300 5.032877 5.711916 2.846654 0.000000 1.491739 3.835620 4.348278 2.519669 3.785123 2.451302 4.972479 2.878534 5.768614 4.915722 0.000000 4.247612 2.464754 3.812333 2.824098 4.954561 5.077196 1.399573 2.447844 4.425952 6.267930 5.154992 0.000000 3.744746 2.857658 4.317233 2.442442 5.139804 4.859905 2.445732 1.400800 5.265531 6.553542 4.279223 1.422206 0.000000 5.089643 3.818532 2.455127 4.964514 2.811866 4.231533 4.428829 6.263448 1.403483 2.440427 6.533781 5.827306 6.618815 0.000000 4.877381 4.327665 2.869568 5.156432 2.446681 3.740725 5.274635 6.557767 2.468211 1.395722 6.184528 6.629747 7.181741 1.428002 0.000000 2.085393 3.915804 3.468154 3.387505 2.187243 1.093472 5.339570 4.553508 4.639693 2.704660 2.589560 6.129233 5.801497 4.878494 4.094431 0.000000 4.644951 2.184704 2.767723 3.450290 4.197395 4.915305 1.092829 3.923632 2.705864 5.200085 5.956068 2.152210 3.429654 4.064262 5.147177 6.001361 0.000000 2.720687 3.485618 4.704540 2.195317 4.920023 4.067106 3.922509 1.091684 6.000996 6.320169 2.517777 3.431427 2.154167 7.158913 7.305295 4.713872 5.015017 0.000000 4.961386 2.812219 2.191917 4.240510 3.459057 4.653897 2.736496 5.225750 1.092692 3.938752 6.441318 4.082744 5.159688 2.154332 3.446908 5.611623 2.052052 6.269802 0.000000 4.044265 4.681495 3.491176 4.900239 2.191422 2.695345 5.982186 6.291293 3.942176 1.095604 4.982105 7.145787 7.277690 3.441855 2.170316 2.467105 6.236368 6.751955 5.034350 0.000000 2.123580 4.590908 4.810200 3.422092 3.933215 2.513573 5.846917 3.960820 6.186576 4.805761 1.099157 6.167162 5.360731 6.745074 6.165009 2.166211 6.766060 3.604688 6.985064 4.628886 0.000000 2.137185 4.175418 4.844139 2.821697 4.419392 3.170032 5.165190 2.847241 6.247644 5.581767 1.101903 5.173302 4.174850 7.084757 6.810320 3.347309 6.182817 2.305429 6.842752 5.680660 1.790791 0.000000 2.137178 4.175386 4.844147 2.821653 4.419427 3.170067 5.165137 2.847168 6.247664 5.581826 1.101901 5.173229 4.174771 7.084798 6.810377 3.347370 6.182768 2.305363 6.842762 5.680732 1.790787 1.802168 0.000000 5.341523 3.452734 4.693753 3.918002 5.933143 6.147871 2.164516 3.435519 5.077786 7.190059 6.219406 1.093913 2.183777 6.473044 7.417218 7.209106 2.474420 4.328109 4.526115 8.115532 7.246038 6.189717 6.189639 0.000000 4.627740 3.951666 5.411253 3.433993 6.204526 5.827969 3.435102 2.162654 6.337545 7.625970 4.905240 2.186016 1.094022 7.701183 8.275247 6.711219 4.328222 2.473178 6.171097 8.318987 6.004386 4.669039 4.668956 2.515114 0.000000 6.162465 4.705820 3.442544 5.946661 3.906656 5.326325 5.087756 7.189250 2.162737 3.426280 7.617143 6.476726 7.409842 1.094798 2.183319 5.955743 4.517305 8.129702 2.467442 4.340954 7.839853 8.150128 8.150172 6.988912 8.470322 0.000000 5.848500 5.421353 3.963051 6.222462 3.444834 4.632256 6.345194 7.631580 3.451666 2.166650 7.081417 7.710354 8.275177 2.189088 1.093690 4.803499 6.156309 8.350200 4.336151 2.510579 6.945529 7.723103 7.723170 8.474912 9.368572 2.508494 0.000000 C14H12N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:11,15,14,12,13,10,9,7,8,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s1s2;s3;s1s5;s2;s4;s3;s5;s1;s7;s8s12;s9;s10s14;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0716229 0.5193896 0.3506282 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= 6555 NPrTT= 33762 LenC2= 6161 LenP2D= 21245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.02D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.245380298622 -594.292967602155 -0.047587303533 -594.363444111539 -0.070476509384 -593.932311044061 0.431133067478 -594.404685776490 -0.472374732429 -594.436462204113 -0.031776427623 -594.437810681696 -0.001348477583 -594.437857479554 -0.000046797858 -594.437868575006 -0.000011095453 -594.437870774283 -0.000002199277 -594.437954248904 -0.000083474621 -594.437954400783 -0.000000151880 -594.437954414448 -0.000000013664 -594.437954507820 -0.000000093373 -594.437954517379 -0.000000009559 -594.437954517519 -0.000000000140 -594.437954517565 -0.000000000045 -594.437954517574 -0.000000000009 -594.437954518 18 5.913793573482e+02 -3.159902417989e+03 1.075870187622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.47D-15 1.19D-09 XBig12= 9.00D+02 1.99D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.47D-15 1.19D-09 XBig12= 1.12D+02 1.68D+00. 81 vectors produced by pass 2 Test12= 7.47D-15 1.19D-09 XBig12= 8.66D-01 1.29D-01. 81 vectors produced by pass 3 Test12= 7.47D-15 1.19D-09 XBig12= 1.74D-04 1.44D-03. 58 vectors produced by pass 4 Test12= 7.47D-15 1.19D-09 XBig12= 2.91D-08 2.10D-05. 11 vectors produced by pass 5 Test12= 7.47D-15 1.19D-09 XBig12= 2.20D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.19D-09 XBig12= 1.45D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.235 -4.623 173.966 0.002 0.004 61.325 558.209 -10.237 391.739 0.005 0.009 93.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1438.400S 2017-07-30T21:21:54.000+02:00 -14.25257 -10.12952 -10.11573 -10.09144 -10.08451 -10.08273 -10.08210 -10.06147 -10.05971 -10.05767 -10.05414 -10.05379 -10.05342 -10.05191 -10.05030 -1.08640 -0.94718 -0.93050 -0.87502 -0.85941 -0.84243 -0.81294 -0.81051 -0.75233 -0.73215 -0.71544 -0.67896 -0.65412 -0.64133 -0.62484 -0.59438 -0.58633 -0.58538 -0.55473 -0.55105 -0.54861 -0.53267 -0.52769 -0.51815 -0.51569 -0.51222 -0.47453 -0.47160 -0.46766 -0.46396 -0.44998 -0.44290 -0.40725 -0.39795 -0.36615 -0.35596 -0.25911 -0.21538 -0.18645 -0.15864 -0.13872 -0.08559 -0.06300 -0.06182 -0.05087 -0.03138 -0.02145 -0.01174 -0.00920 -0.00724 0.00555 0.00979 0.01418 0.01700 0.03504 0.04578 0.05096 0.06917 0.07140 0.07175 0.07633 0.09545 0.10029 0.11449 0.11878 0.12547 0.12652 0.13270 0.14056 0.14707 0.14823 0.17318 0.17488 0.18208 0.18658 0.19595 0.20284 0.20655 0.20664 0.21931 0.23280 0.23695 0.24047 0.24262 0.24953 0.26137 0.26956 0.27120 0.27214 0.27443 0.28859 0.29096 0.30034 0.32414 0.33401 0.34118 0.34167 0.34979 0.37430 0.40531 0.41172 0.41397 0.42865 0.46534 0.47462 0.48762 0.49190 0.49979 0.51297 0.53869 0.55161 0.56337 0.58047 0.64573 0.67858 0.69973 0.73301 0.75840 0.79096 0.80436 0.81565 0.84075 0.84159 0.85466 0.86862 0.87366 0.88835 0.91651 0.92532 0.93340 0.99115 1.01105 1.01917 1.02568 1.05330 1.08156 1.10491 1.12673 1.16511 1.18513 1.26592 1.31602 1.37139 1.38037 22.10507 22.30661 22.35812 22.39141 22.41829 22.43023 22.45457 22.48512 22.52236 22.52948 22.55584 22.60108 22.61981 22.64597 31.32949 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.123824 0.276619 0.297410 0.226236 0.364275 -0.364486 -0.344363 -0.304906 -0.343512 -0.354917 -0.617628 -0.236183 -0.227846 -0.208564 -0.223329 0.283646 0.245649 0.271444 0.250129 0.257173 0.251445 0.280131 0.280130 0.265593 0.265526 0.264793 0.269359 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.123824 0.276619 0.297410 0.226236 0.364275 -0.080840 -0.098714 -0.033461 -0.093383 -0.097745 0.194078 0.029409 0.037679 0.056229 0.046031 1.00000 2.54200778e-01 1.11753072e+00 7.21364868e-05 2.51235416e+02 -4.62309962e+00 1.73966045e+02 2.14518187e-03 3.58672123e-03 6.13251812e+01 -10.3976 -6.1160 -0.0006 0.0004 0.0005 7.0241 85.7048 99.2728 140.1506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.6993 99.2721 140.1462 228.0537 240.4180 246.1347 292.4345 316.0203 407.6605 410.0358 427.4147 430.5857 494.9452 498.2886 536.8539 555.7153 591.2647 610.3653 648.4385 705.1167 729.1819 770.8258 772.8937 776.3382 792.2433 875.6601 879.1027 885.2413 936.5905 970.9227 984.8547 991.1176 1010.8012 1018.2256 1020.8324 1037.8053 1048.9543 1113.0586 1116.4757 1121.3913 1163.8716 1193.2485 1196.0859 1219.0333 1260.8284 1279.3106 1300.8972 1327.5905 1390.8093 1400.7504 1419.9788 1428.8673 1439.9132 1451.3692 1461.8916 1472.9874 1489.0841 1511.0632 1536.4792 1570.9212 1599.4872 1617.0927 1624.4443 3020.2475 3120.0127 3143.3134 3146.5383 3156.9074 3159.3898 3169.2501 3172.8859 3176.7661 3182.9380 3187.4647 3193.3699 3.6204 3.7866 3.4720 1.2119 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