Gaussian 09 GINC-KIMIK2153 CBGUSER 000011384 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,11,12,13,9,7,8,4,3,10,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s1s4;s3s4;s3;s5;s2s8;s4;s6;s9s10;s11;s12s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20320.inp" -scrdir="/scratch/" chk=000011384.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011384 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 5 6 10 24 25 5 7 8 6 7 11 9 12 16 10 17 13 18 13 14 19 15 20 21 15 22 23 1.3469 1.3471 1.4092 1.0114 1.0112 1.4052 1.3985 1.4057 1.405 1.3985 1.4059 1.3924 1.3924 1.0894 1.3918 1.0887 1.397 1.0885 1.3889 1.3917 1.0877 1.3971 1.0886 1.087 1.389 1.0856 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 10 10 24 5 5 7 6 6 7 1 1 3 1 1 4 3 3 4 3 3 10 5 5 13 2 2 8 4 4 14 6 6 15 9 9 10 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 24 25 25 7 8 8 7 11 11 3 9 9 4 12 12 4 16 16 10 17 17 13 18 18 8 13 13 14 19 19 15 20 20 10 21 21 15 22 22 14 23 23 120.0929 120.0377 120.066 119.896 117.7672 120.4485 121.7843 117.7771 120.4494 121.7734 121.8953 120.0645 118.0402 121.8913 120.0649 118.0439 120.5762 119.7147 119.7092 120.3795 119.9189 119.7016 121.6601 119.7574 118.5825 120.2343 120.2618 119.5039 120.3747 120.616 119.0094 121.6642 119.773 118.5628 119.9678 119.2347 120.7975 119.5095 120.221 120.2695 119.9583 119.938 120.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 24 24 25 25 7 7 8 8 5 5 8 8 5 5 7 7 7 7 11 11 6 6 11 11 6 6 7 7 1 1 3 3 1 1 4 4 3 3 17 17 5 5 18 18 2 2 8 8 4 4 19 19 6 6 20 20 11 11 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 6 6 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 9 4 12 8 13 8 13 1 9 1 9 4 16 4 16 10 17 10 17 1 12 1 12 3 16 3 16 14 19 14 19 13 18 13 18 15 20 15 20 2 13 2 13 10 21 10 21 9 21 9 21 15 22 15 22 14 23 14 23 12 23 12 23 -0.0103 179.9998 0.0101 -179.9949 179.9234 -0.1003 0.1021 -179.9216 0.0007 179.9907 -179.9901 -0.0001 0.0092 -179.9956 179.9999 -0.0049 0.0 179.9831 -179.9904 -0.0073 -0.0003 -179.9954 179.9904 -0.0046 -0.0094 179.9954 -180.0 0.0048 0.0047 -179.9953 179.9951 -0.0049 179.9951 -0.0085 0.0049 -179.9987 -179.9952 0.0097 -0.0001 -179.9952 179.9718 -0.0047 -0.0114 -179.9879 -0.0097 -179.993 179.9939 0.0106 -179.967 0.016 0.0095 179.9925 0.0 179.9953 -180.0 -0.0047 0.0048 179.9987 180.0 -0.0061 -0.0047 -179.9986 180.0 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 3.00e-01 1.00e-07 1.00e-06 144 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5607 LenP2D= 19481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01570 0.01570 0.02003 0.02059 0.02061 0.02067 0.02071 0.02106 0.02107 0.02109 0.02131 0.02136 0.02154 0.02155 0.02159 0.02167 0.02183 0.02183 0.02199 0.02209 0.02217 0.02308 0.11530 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16021 0.16036 0.21981 0.22410 0.22641 0.23227 0.23748 0.23976 0.24601 0.24848 0.25002 0.25060 0.34885 0.34956 0.34978 0.34990 0.35076 0.35163 0.35285 0.35347 0.38292 0.39552 0.41608 0.42058 0.42749 0.43975 0.44568 0.44971 0.45467 0.45647 0.45759 0.45785 0.45857 0.46707 0.46971 0.47098 0.48776 0.53915 0.54766 RFO step: Lambda=-2.97199221D-06. 1 2 0.00065611 0.00000035 0.00000030 0.00000004 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 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 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 2.58517 2.59411 2.63438 1.91903 1.91969 2.76951 2.68093 2.70613 2.76567 2.67579 2.72114 2.72249 2.71841 2.07426 2.65249 2.07438 2.61806 2.06792 2.74001 2.63064 2.07343 2.63166 2.06845 2.07409 2.71957 2.07087 2.07082 2.06159 2.10938 2.11038 2.06342 2.04333 2.08739 2.15247 2.06157 2.07268 2.14893 2.15757 2.06528 2.06033 2.13928 2.06836 2.07554 2.10303 2.09182 2.08834 2.11089 2.07650 2.09579 2.11390 2.04768 2.12161 2.13295 2.06966 2.08057 2.10666 2.07344 2.10308 2.10569 2.04849 2.12901 2.11329 2.09591 2.07399 2.10283 2.09647 2.08389 2.10296 2.09607 2.08416 -0.00001 -3.14159 0.00000 -3.14159 3.14111 -0.00058 0.00037 -3.14132 0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00002 -3.14159 -3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14158 3.14159 -0.00001 0.00000 3.14159 3.14149 -0.00001 -0.00009 -3.14159 0.00001 -3.14157 -3.14159 0.00002 -3.14151 0.00007 -0.00001 3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00032 0.00003 0.00013 0.00003 -0.00004 -0.00070 -0.00013 0.00004 -0.00084 -0.00001 -0.00002 0.00005 -0.00021 -0.00005 -0.00026 -0.00003 -0.00009 -0.00001 0.00012 -0.00008 -0.00004 -0.00002 -0.00001 -0.00007 -0.00001 -0.00004 -0.00009 0.00007 -0.00003 0.00004 -0.00001 0.00006 0.00005 -0.00011 0.00003 0.00008 -0.00011 -0.00003 -0.00007 0.00010 -0.00005 -0.00012 0.00017 -0.00008 0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00008 0.00010 0.00006 -0.00011 0.00004 -0.00008 0.00006 0.00002 -0.00004 -0.00007 0.00010 -0.00015 0.00018 -0.00003 -0.00002 0.00008 -0.00005 -0.00011 0.00017 -0.00006 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00022 -0.00029 -0.00001 0.00005 -0.00019 -0.00018 -0.00006 -0.00032 -0.00027 0.00016 0.00045 0.00026 0.00004 -0.00042 0.00004 -0.00051 0.00002 0.00067 -0.00038 0.00004 -0.00039 0.00001 0.00002 0.00027 -0.00007 -0.00004 -0.00024 0.00008 0.00045 -0.00053 -0.00012 -0.00011 0.00023 0.00007 -0.00033 0.00026 0.00019 -0.00022 0.00003 0.00001 -0.00026 0.00025 0.00008 -0.00001 -0.00007 0.00026 -0.00039 0.00013 0.00000 -0.00096 0.00096 0.00052 -0.00038 -0.00014 0.00017 -0.00057 0.00040 0.00000 -0.00098 0.00098 -0.00003 0.00080 -0.00077 0.00011 0.00034 -0.00046 -0.00020 0.00064 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00057 -0.00004 0.00045 0.00008 -0.00012 -0.00148 -0.00013 0.00018 -0.00173 0.00021 -0.00009 -0.00010 -0.00060 -0.00016 -0.00029 -0.00011 0.00012 -0.00004 -0.00001 0.00008 -0.00014 0.00022 -0.00001 -0.00019 -0.00005 -0.00004 -0.00021 0.00027 -0.00023 0.00000 0.00023 0.00034 0.00013 -0.00047 0.00018 0.00036 -0.00054 -0.00022 -0.00014 0.00036 -0.00014 -0.00028 0.00042 -0.00044 0.00016 0.00028 -0.00034 0.00013 0.00021 -0.00006 -0.00005 0.00011 -0.00008 -0.00032 0.00040 -0.00042 0.00062 -0.00020 -0.00021 0.00008 0.00014 -0.00049 0.00048 0.00001 0.00005 0.00015 -0.00020 -0.00019 0.00052 -0.00033 0.00001 -0.00001 0.00000 0.00000 0.00011 0.00019 -0.00015 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00062 0.00018 0.00016 0.00007 -0.00007 -0.00167 -0.00031 0.00011 -0.00205 -0.00006 0.00008 0.00035 -0.00034 -0.00011 -0.00071 -0.00007 -0.00039 -0.00002 0.00066 -0.00030 -0.00010 -0.00017 0.00000 -0.00017 0.00022 -0.00011 -0.00025 0.00004 -0.00014 0.00044 -0.00030 0.00022 0.00002 -0.00024 0.00025 0.00003 -0.00028 -0.00003 -0.00036 0.00039 -0.00013 -0.00054 0.00067 -0.00036 0.00015 0.00021 -0.00008 -0.00026 0.00034 -0.00006 -0.00101 0.00107 0.00045 -0.00070 0.00026 -0.00026 0.00005 0.00020 -0.00022 -0.00090 0.00111 -0.00052 0.00128 -0.00076 0.00016 0.00049 -0.00065 -0.00038 0.00116 -0.00077 0.00001 0.00000 0.00000 0.00000 0.00017 0.00024 -0.00020 -0.00013 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00000 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.58455 2.59429 2.63454 1.91910 1.91962 2.76784 2.68062 2.70624 2.76362 2.67573 2.72122 2.72283 2.71807 2.07414 2.65179 2.07431 2.61767 2.06790 2.74067 2.63035 2.07333 2.63149 2.06845 2.07391 2.71979 2.07076 2.07056 2.06163 2.10924 2.11083 2.06312 2.04355 2.08741 2.15223 2.06182 2.07271 2.14865 2.15754 2.06492 2.06072 2.13915 2.06782 2.07621 2.10267 2.09197 2.08855 2.11081 2.07624 2.09614 2.11383 2.04667 2.12268 2.13339 2.06896 2.08083 2.10641 2.07350 2.10328 2.10548 2.04759 2.13012 2.11277 2.09719 2.07323 2.10299 2.09696 2.08324 2.10258 2.09722 2.08339 0.00000 3.14159 0.00000 3.14159 3.14128 -0.00034 0.00017 -3.14145 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 -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 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14155 -0.00001 -0.00004 3.14158 0.00000 -3.14158 -3.14159 0.00001 -3.14156 0.00002 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000838 0.000116 0.004211 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.630755e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 5 6 10 24 25 5 7 8 6 7 11 9 12 16 10 17 13 18 13 14 19 15 20 21 15 22 23 1.368 1.3727 1.3941 1.0155 1.0159 1.4656 1.4187 1.432 1.4635 1.416 1.44 1.4407 1.4385 1.0976 1.4036 1.0977 1.3854 1.0943 1.45 1.3921 1.0972 1.3926 1.0946 1.0976 1.4391 1.0959 1.0958 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 10 10 24 5 5 7 6 6 7 1 1 3 1 1 4 3 3 4 3 3 10 5 5 13 2 2 8 4 4 14 6 6 15 9 9 10 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 24 25 25 7 8 8 7 11 11 3 9 9 4 12 12 4 16 16 10 17 17 13 18 18 8 13 13 14 19 19 15 20 20 10 21 21 15 22 22 14 23 23 118.1205 120.8587 120.9161 118.2252 117.074 119.5986 123.3274 118.1194 118.756 123.1246 123.6199 118.3318 118.0483 122.5716 118.5086 118.9199 120.4946 119.8522 119.6531 120.9452 118.9746 120.0802 121.1174 117.3232 121.5593 122.209 118.5829 119.2081 120.7029 118.7996 120.4975 120.6473 117.3697 121.983 121.0824 120.0869 118.8307 120.4832 120.1187 119.3981 120.4907 120.0959 119.4135 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = -0.0001 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 6 6 5 5 24 24 25 25 7 7 8 8 5 5 8 8 5 5 7 7 7 7 11 11 6 6 11 11 6 6 7 7 1 1 3 3 1 1 4 4 3 3 17 17 5 5 18 18 2 2 8 8 4 4 19 19 6 6 20 20 11 11 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 6 6 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 9 4 12 8 13 8 13 1 9 1 9 4 16 4 16 10 17 10 17 1 12 1 12 3 16 3 16 14 19 14 19 13 18 13 18 15 20 15 20 2 13 2 13 10 21 10 21 9 21 9 21 15 22 15 22 14 23 14 23 12 23 12 -0.0003 180.0001 -0.0001 180.0 179.9723 -0.0331 0.021 -179.9844 0.0005 -179.9999 179.9994 -0.0011 -0.0003 -180.0004 -179.9991 0.0007 0.0014 -179.9996 -179.9998 -0.0008 0.0003 180.0002 -179.9998 0.0001 -0.0001 180.0001 -180.0 0.0001 0.0 -180.0 -180.0 -0.0001 -180.0004 0.0002 0.0 180.0006 179.9996 -0.0004 -0.0002 179.9997 179.9939 -0.0006 -0.0052 180.0003 0.0007 -179.9984 -179.9998 0.001 -179.9951 0.004 -0.0004 -180.0013 0.0 -179.9999 180.0 0.0001 0.0003 -179.9999 -179.9997 0.0002 -0.0001 -180.0 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:14,15,11,12,13,9,7,8,4,3,10,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s1s4;s3s4;s3;s5;s2s8;s4;s6;s9s10;s11;s12s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577589 0.000000 2.406001 3.716852 0.000000 2.405945 6.125021 2.429277 0.000000 1.346911 4.230922 1.405205 2.764852 0.000000 1.347078 6.377566 2.764944 1.405030 2.334154 0.000000 2.770016 4.878665 1.398538 1.398465 2.400341 2.400253 0.000000 3.681365 2.428620 1.405714 3.725485 2.439810 4.170081 2.450093 0.000000 2.373194 3.703406 2.398531 4.157212 1.392402 3.607978 3.665324 2.772178 0.000000 4.168411 1.409213 2.427345 4.856381 2.821710 4.996171 3.716278 1.391797 2.412305 0.000000 3.681565 7.328337 3.725616 1.405924 4.170201 2.439851 2.450084 4.899976 5.562599 6.133877 0.000000 2.373330 7.747353 4.157291 2.398415 3.607935 1.392388 3.665224 5.562465 4.746296 6.355044 2.772200 0.000000 3.658918 2.426452 2.786717 5.026769 2.435674 4.769725 4.185007 2.402117 1.397034 1.388904 6.409015 6.012400 0.000000 4.168567 8.546441 4.856423 2.427383 4.996180 2.821697 3.716153 6.133759 6.355079 7.283049 1.391698 2.412340 7.375906 0.000000 3.659137 8.728370 5.026954 2.786805 4.769796 2.435747 4.185025 6.409011 6.012494 7.375999 2.402214 1.397075 7.205147 1.389037 0.000000 3.859391 5.013215 2.157086 2.156961 3.393902 3.393739 1.089375 2.690469 4.550584 4.075978 2.690215 4.550367 4.831359 4.075625 4.831205 0.000000 4.566220 2.654774 2.165160 4.089214 3.424048 4.825564 2.696537 1.088693 3.860867 2.150326 5.045561 6.198130 3.388382 6.379673 6.868255 2.477038 0.000000 2.616746 4.567200 3.391160 4.796719 2.151296 3.960690 4.547540 3.860445 1.088488 3.388479 6.174062 4.865373 2.142790 6.781434 6.223226 5.506801 4.949132 0.000000 4.572372 7.454380 4.100585 2.171948 4.834713 3.427845 2.708078 5.058115 6.207689 6.392017 1.087709 3.859877 6.879245 2.141995 3.382835 2.489934 4.966743 6.933822 0.000000 2.617154 8.190693 4.797092 3.391237 3.960926 2.151550 4.547699 6.174215 4.865651 6.781682 3.860583 1.088610 6.223436 3.388528 2.142712 5.506844 6.925756 4.738067 4.948187 0.000000 4.520554 2.670721 3.873505 6.079913 3.409081 5.720481 5.271585 3.394524 2.148634 2.157928 7.471403 6.893878 1.087012 8.396393 8.143735 5.906507 4.295649 2.448689 7.963051 6.987997 0.000000 5.254170 9.473538 5.827954 3.412383 6.059212 3.907328 4.599338 7.046832 7.427094 8.252081 2.153224 3.398764 8.416040 1.085631 2.151341 4.777028 7.186975 7.866900 2.465659 4.284356 9.448825 0.000000 4.527154 9.766872 6.082073 3.872793 5.725472 3.413180 5.270903 7.472974 6.900325 8.399769 3.389118 2.155399 8.149100 2.149928 1.086042 5.903556 7.952038 6.995886 4.280908 2.459612 9.046815 2.480991 0.000000 6.141662 1.011385 4.528754 6.957632 4.816777 7.071628 5.772678 3.341144 4.024936 2.106101 8.212049 8.408862 2.635427 9.384991 9.470698 5.983317 3.662044 4.712472 8.397181 8.753500 2.447894 10.343016 10.483233 0.000000 6.151697 1.011249 4.035962 6.333348 4.818361 6.790108 4.993457 2.637058 4.514177 2.106280 7.416516 8.180510 3.338748 8.709496 9.044532 4.905404 2.429368 5.451869 7.394068 8.728547 3.677553 9.568501 10.109951 1.750734 0.000000 2.0518656 0.3526464 0.3009272 -9.90878 -9.90795 -9.90661 -9.90416 -9.90042 -9.89977 -9.89925 -9.89833 -9.89280 -9.89187 -0.87298 -0.84491 -0.78347 -0.76484 -0.72865 -0.68508 -0.68262 -0.64955 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3.685930 2.445376 2.847807 5.093231 2.461283 4.811420 4.265078 2.461474 1.385418 1.449952 6.518003 6.083915 0.000000 4.228248 8.662982 4.921599 2.461377 5.044957 2.856120 3.772331 6.240793 6.448117 7.386354 1.392077 2.458515 7.457200 0.000000 3.693414 8.836179 5.110316 2.857357 4.810277 2.459899 4.272447 6.526676 6.086246 7.480591 2.457957 1.392616 7.269873 1.439133 0.000000 3.969024 5.122396 2.183522 2.178921 3.467251 3.471998 1.097649 2.762686 4.668069 4.158440 2.757455 4.672719 4.934549 4.141255 4.932689 0.000000 4.674679 2.706629 2.186009 4.160364 3.495288 4.923225 2.752455 1.097714 3.948128 2.172488 5.174373 6.344494 3.462839 6.499682 7.003474 2.550405 0.000000 2.602552 4.612164 3.472905 4.854373 2.172630 3.971417 4.629429 3.944522 1.094296 3.471827 6.253269 4.888296 2.168829 6.827042 6.239828 5.605247 5.042210 0.000000 4.668700 7.600136 4.162556 2.190809 4.908655 3.490111 2.751477 5.171255 6.331551 6.509414 1.097210 3.949133 6.994062 2.166116 3.457427 2.541559 5.090914 7.020210 0.000000 2.607470 8.242848 4.871997 3.477936 3.971286 2.171449 4.638346 6.263698 4.889259 6.849554 3.946233 1.094575 6.236168 3.465050 2.179964 5.609703 7.032351 4.702235 5.043418 0.000000 4.566683 2.659181 3.945212 6.163651 3.456742 5.781981 5.362636 3.446651 2.156059 2.200415 7.595032 6.983042 1.097559 8.494281 8.225132 6.015685 4.359561 2.508431 8.089753 7.018727 0.000000 5.323666 9.613481 5.906482 3.456313 6.121675 3.951819 4.667708 7.171388 7.533571 8.372976 2.160965 3.441680 8.514124 1.095857 2.195520 4.856415 7.327050 7.922883 2.498806 4.363379 9.562050 0.000000 4.575554 9.885012 6.180127 3.953037 5.781986 3.454712 5.368265 7.603044 6.987526 8.517814 3.441195 2.161183 8.225966 2.195665 1.095829 6.011246 8.097736 7.025658 4.351501 2.521956 9.141415 2.515233 0.000000 6.182886 1.015508 4.569353 7.030224 4.846833 7.128443 5.850139 3.366461 4.019363 2.104021 8.342124 8.500312 2.639348 9.489957 9.560660 6.092399 3.717790 4.741403 8.537689 8.782148 2.414414 10.471172 10.582846 0.000000 6.256748 1.015854 4.105679 6.456554 4.895753 6.909389 5.111899 2.682823 4.562140 2.104885 7.606447 8.343347 3.377936 8.881450 9.209417 5.056793 2.509405 5.520406 7.593609 8.832305 3.673790 9.767385 10.284398 1.743269 0.000000 1.9522042 0.3427796 0.2915819 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= 166 166 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5584 LenP2D= 19321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.14D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.869526362544 -609.943399434527 -0.073873071983 -610.061582164937 -0.118182730410 -610.055989972154 0.005592192784 -610.066968998249 -0.010979026096 -610.069326480683 -0.002357482434 -610.069462472281 -0.000135991598 -610.069470306335 -0.000007834054 -610.069471671687 -0.000001365351 -610.069511271363 -0.000039599676 -610.069511366615 -0.000000095252 -610.069511414681 -0.000000048066 -610.069511500490 -0.000000085809 -610.069511509783 -0.000000009293 -610.069511510293 -0.000000000510 -610.069511510387 -0.000000000094 -610.069511510403 -0.000000000016 -610.069511510409 -0.000000000006 -610.069511510 18 6.080785995718e+02 -3.171610678543e+03 1.077089690601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248760. IVT= 108360 IEndB= 108360 NGot= 2818572288 MDV= 2712823549 LenX= 2712823549 LenY= 2712794208 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19814395e+00 -1.03187807e+00 -1.57792263e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000021098 0.033961059 -0.000012564 -0.011238963 0.008927062 -0.000030824 0.001997003 -0.035266113 0.000000472 0.011920640 -0.032405450 0.000010870 -0.019533982 0.012142030 0.000012782 0.009908659 0.013548310 0.000005798 -0.000502576 -0.012961487 -0.000015023 0.009143072 -0.008403422 -0.000000038 0.039029426 0.023315836 -0.000013099 0.024182944 -0.046516825 0.000029956 -0.023256817 -0.011103217 -0.000001775 -0.037858238 0.021780634 -0.000004973 -0.016247712 0.041596992 0.000013709 0.003744828 -0.032667901 -0.000008088 0.004511398 0.033095508 0.000008542 0.000268122 -0.005196428 0.000001181 -0.000428143 -0.005675100 -0.000004401 -0.004095438 0.003538563 0.000001298 0.002920273 -0.005955932 -0.000001202 0.003980722 0.004409812 0.000003519 0.005487318 0.003196312 -0.000003371 -0.005407976 -0.004218174 0.000003482 -0.005113325 0.003881098 -0.000002480 0.004197790 0.000037572 0.000001467 0.002412072 -0.003060741 0.000004762 0.046516825 0.014984636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.087932839106 -610.087968163031 -0.000035323925 -610.087941009861 0.000027153170 -610.087971316442 -0.000030306581 -610.088009725477 -0.000038409035 -610.088009768820 -0.000000043344 -610.088009856901 -0.000000088081 -610.088009978938 -0.000000122037 -610.088009989274 -0.000000010335 -610.088009990196 -0.000000000923 -610.088009990249 -0.000000000052 -610.088009990262 -0.000000000013 -610.088009990 12 6.069699223154e+02 -3.139964785500e+03 1.061958362038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248760. IVT= 108360 IEndB= 108360 NGot= 2818572288 MDV= 2712823549 LenX= 2712823549 LenY= 2712794208 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -14.017631 -13.986784 -9.958944 -9.934250 -9.932222 -9.918865 -9.916186 -9.913538 -9.909618 -9.905992 -9.905818 -9.904757 -9.903824 -9.898368 -9.898252 -0.857670 -0.848108 -0.768235 -0.754942 -0.720170 -0.680540 -0.669725 -0.648596 -0.595340 -0.566972 -0.546411 -0.535347 -0.504667 -0.485702 -0.475323 -0.450647 -0.436836 -0.413939 -0.398655 -0.386389 -0.379229 -0.369040 -0.366602 -0.360302 -0.353724 -0.337831 -0.317368 -0.307532 -0.300770 -0.299390 -0.275166 -0.250533 -0.226407 -0.201091 -0.195714 -0.168176 -0.092524 -0.038789 -0.026836 -0.004330 0.025250 0.049928 0.096550 0.098623 0.100241 0.110467 0.113889 0.137316 0.141202 0.141508 0.150033 0.158088 0.165667 0.171461 0.201553 0.208399 0.218133 0.227696 0.234287 0.246612 0.252906 0.261669 0.264445 0.283774 0.285761 0.294159 0.302860 0.308030 0.316487 0.321462 0.328526 0.339231 0.347553 0.359677 0.361516 0.368779 0.371088 0.374495 0.383810 0.386438 0.392482 0.393728 0.399107 0.404283 0.419499 0.425064 0.432941 0.438206 0.446138 0.458618 0.464685 0.477460 0.484712 0.485556 0.492963 0.524389 0.539057 0.561251 0.567495 0.569026 0.602047 0.610421 0.623349 0.647164 0.656873 0.675220 0.695759 0.697416 0.709853 0.732829 0.760492 0.777053 0.808127 0.832551 0.851124 0.900094 0.926441 0.932857 0.954343 0.965547 0.972891 0.994778 1.002202 1.017481 1.025375 1.070541 1.097098 1.123105 1.139556 1.146427 1.195685 1.203097 1.214465 1.299387 1.318483 1.372249 1.393591 1.452880 1.477459 1.543527 22.261762 22.421976 22.512531 22.564120 22.573414 22.576631 22.645226 22.677984 22.690571 22.716567 22.757530 22.776023 22.792307 31.483356 31.588600 22.046985 22.045522 15.957390 15.953674 15.953774 15.953699 15.953534 15.954801 15.953120 15.954074 15.955651 15.954916 15.955958 15.953855 15.954298 1.785108 1.867704 1.531730 1.671301 1.578011 1.629526 1.709171 1.717865 1.563793 1.625285 1.419660 1.430499 1.598803 1.249912 1.312939 1.458799 1.371594 1.381226 1.373276 1.258818 1.281290 0.984777 1.504254 1.417510 1.446769 1.063789 1.432568 1.436138 1.139622 1.516820 1.153667 1.232357 1.159946 1.350281 1.886165 1.442738 1.509435 1.517306 1.480208 1.471128 1.686978 1.270932 1.176894 1.164325 1.788815 1.199959 1.257976 1.173578 1.799413 1.172761 1.175220 1.481182 1.515422 1.436714 1.523076 1.341356 1.391872 1.040360 1.159984 1.526469 1.217707 1.354755 1.661716 1.297497 1.294314 1.369094 1.554276 1.444105 1.634531 1.952360 1.413277 1.350369 1.966968 2.050810 1.642801 1.471256 1.533392 1.471900 2.186251 1.798352 2.082435 1.516329 2.178969 1.950987 2.368429 1.516172 2.335252 2.233107 2.047729 1.701668 2.126025 1.540023 2.277518 1.446088 2.207042 2.765996 1.845556 2.532700 1.514837 2.172405 1.818200 2.088070 2.969100 2.472972 2.947847 3.088235 2.763998 2.040940 2.540295 2.426822 2.025584 2.430304 2.379537 2.241779 2.544671 3.154882 2.847843 2.845962 2.805666 2.921527 2.912259 2.876937 2.940212 2.779735 2.743505 2.982505 2.842749 2.999953 2.625261 2.617839 2.668017 2.762690 2.729624 2.712694 2.724695 3.070023 3.150393 3.122325 2.924480 4.122101 57.413184 57.410366 57.410886 57.408209 57.397488 57.407687 57.405009 57.400378 57.400277 57.401335 57.394851 57.381888 57.382303 80.071226 80.066109 6.069699223154D+02 PT730.900S 2017-04-17T03:00:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H 0.019091 -0.707453 0.489313 0.410405 -0.129841 -0.075464 -0.483584 -0.632633 -0.308122 0.556750 -0.416664 -0.327778 -0.451353 -0.261240 -0.237134 0.247743 0.228262 0.263359 0.236621 0.263144 0.233874 0.234974 0.235675 0.305402 0.306655 0.00000 -9.91887 -9.91619 -9.91354 -9.90962 -9.90599 -9.90582 -9.90476 -9.90382 -9.89837 -9.89825 -0.85767 -0.84811 -0.76824 -0.75494 -0.72017 -0.68054 -0.66973 -0.64860 -0.59534 -0.56697 -0.54641 -0.53535 -0.50467 -0.48570 -0.47532 -0.45065 -0.43684 -0.41394 -0.39865 -0.38639 -0.37923 -0.36904 -0.36660 -0.36030 -0.35372 -0.33783 -0.31737 -0.30753 -0.30077 -0.29939 -0.27517 -0.25053 -0.22641 -0.20109 -0.19571 -0.16818 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5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15977 0.83024 0.88530 0.78107 0.92596 1.15549 0.83472 -0.11762 0.28095 0.28735 1.15903 0.83141 0.81073 0.75869 0.95361 0.97840 1.22311 0.19605 0.22149 0.56774 1.17436 0.81386 0.75756 0.39990 0.93100 0.91025 0.76653 -0.18700 -0.27902 0.20822 1.17435 0.81387 0.75754 0.40774 0.92989 0.91019 0.76916 -0.13195 -0.25841 0.21109 1.17436 0.81384 0.76325 0.41159 0.89219 0.90530 0.78568 0.04161 0.13889 0.22165 1.17437 0.81384 0.76441 0.40878 0.90114 0.89741 0.78196 0.00214 0.11729 0.22089 1.17434 0.81391 0.74833 0.59543 0.92267 0.93766 0.75858 0.04757 0.22752 0.25257 1.17423 0.81411 0.73567 0.56991 0.89847 0.91650 0.84120 0.18917 0.19647 0.28297 1.17441 0.81399 0.75680 0.54101 0.91584 0.94918 0.74184 0.00266 0.17166 0.22716 1.17443 0.81406 0.76749 0.32207 0.85389 0.92644 0.77609 -0.08941 -0.25258 0.18601 1.17438 0.81405 0.75225 0.54909 0.91470 0.93498 0.76446 0.05991 0.18377 0.25380 1.17441 0.81401 0.75666 0.53874 0.91241 0.94808 0.74599 0.02273 0.16904 0.23296 1.17436 0.81409 0.74825 0.56942 0.94121 0.89402 0.78529 0.17644 0.04759 0.26584 1.17442 0.81413 0.75428 0.53857 0.93792 0.91312 0.75126 0.11068 0.00788 0.24835 1.17441 0.81415 0.75462 0.54270 0.94019 0.90889 0.75437 0.10830 -0.01840 0.25317 0.51543 0.23843 0.51460 0.26053 0.51231 0.22620 0.51573 0.25260 0.51274 0.22623 0.51460 0.26452 0.51606 0.25808 0.51567 0.25597 0.49520 0.19486 0.49496 0.19578 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.023236 -0.700266 0.504340 0.416529 -0.148353 -0.082245 -0.478588 -0.618704 -0.294555 0.521493 -0.401378 -0.315025 -0.416519 -0.250609 -0.232399 0.246144 0.224870 0.261487 0.231678 0.261030 0.220875 0.225862 0.228367 0.309948 0.309253 0.00000 1.33657292e+00 -1.00663029e+00 -5.34328531e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3972 -2.5586 -0.0014 4.2530 -54.1344 -78.1872 -94.3047 -1.8842 -0.0077 0.0019 21.4077 -2.6451 -18.7626 -1.8842 -0.0077 0.0019 99.2595 -14.3083 0.0025 12.3143 -11.6749 -0.0387 -3.3624 3.9895 -0.0017 0.0070 -2873.2462 -729.2814 -104.3230 -79.3834 -0.1886 -14.0912 -0.0047 0.0471 -0.0148 -655.1321 -777.7096 -169.2204 0.0378 0.0027 3.3411 0 -610.08801 9.562E-9 2.234E-4 15.9161017,-1.9665601,-13.9495417,-1.4008292,-0.0057599,0.0013978 C01 [X(C13H10N2)] 1.3365729 -1.0066303 -0.0005343 @ 0.000311622 -0.000139983 -0.000000050 0.000095732 -0.000083586 -0.000010189 -0.000307638 0.000781340 -0.000001785 0.000009876 0.001020908 0.000000181 -0.000169662 -0.000591937 0.000000681 -0.000292364 -0.000842584 -0.000000041 0.000108335 -0.000151441 -0.000000134 0.000272875 0.000026156 -0.000000250 0.000156798 -0.000022689 -0.000000159 -0.000438690 -0.000251964 0.000006951 0.000021510 -0.000094442 -0.000000058 0.000160005 -0.000064269 -0.000000060 0.000026749 0.000362999 -0.000001106 0.000097650 -0.000104844 -0.000000059 -0.000065675 0.000184007 0.000000278 0.000002633 0.000047786 0.000000118 -0.000031914 0.000031586 0.000000250 -0.000088395 -0.000024735 -0.000000055 -0.000021662 0.000043826 0.000000087 0.000084607 -0.000004009 -0.000000196 0.000003458 -0.000124704 -0.000000045 0.000002305 0.000074710 -0.000000108 0.000027109 -0.000138418 0.000000055 0.000014388 0.000022843 0.000003193 0.000020350 0.000043445 0.000002500 184.15249999999997 AuxInfo=1/0/N:14,15,11,12,13,9,7,8,4,3,10,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s1s4;s3s4;s3;s5;s2s8;s4;s6;s9s10;s11;s12s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000011384 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,11,12,13,9,7,8,4,3,10,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s1s4;s3s4;s3;s5;s2s8;s4;s6;s9s10;s11;s12s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-149022.inp" -scrdir="/scratch/" chk=000011384-Freq.chk nprocshared=24 mem=100GB #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 000011384 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001056 0.000225 0.004392 0.000972 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.535212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.9484787041 170 400 170 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 25 25 25 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,11,12,13,9,7,8,4,3,10,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s1s4;s3s4;s3;s5;s2s8;s4;s6;s9s10;s11;s12s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.637661 0.000000 2.497895 3.756205 0.000000 2.487873 6.203541 2.460976 0.000000 1.368013 4.271569 1.465560 2.805550 0.000000 1.372744 6.448606 2.826494 1.463533 2.350771 0.000000 2.871386 4.957716 1.418688 1.415965 2.460320 2.469876 0.000000 3.777799 2.449392 1.432022 3.793406 2.504346 4.255940 2.509137 0.000000 2.411982 3.719198 2.491796 4.246144 1.440677 3.664377 3.768488 2.850416 0.000000 4.245574 1.394056 2.467405 4.927430 2.878530 5.071390 3.783170 1.403638 2.468988 0.000000 3.772978 7.466212 3.799966 1.439967 4.242759 2.498626 2.511348 5.019451 5.683351 6.253915 0.000000 2.416361 7.857871 4.264965 2.499496 3.662818 1.438521 3.778787 5.694348 4.827992 6.471823 2.851923 0.000000 3.685931 2.445376 2.847808 5.093232 2.461283 4.811421 4.265078 2.461474 1.385419 1.449951 6.518003 6.083916 0.000000 4.228247 8.662982 4.921599 2.461376 5.044957 2.856119 3.772331 6.240793 6.448116 7.386353 1.392077 2.458514 7.457200 0.000000 3.693414 8.836179 5.110316 2.857358 4.810278 2.459899 4.272447 6.526677 6.086246 7.480591 2.457958 1.392616 7.269874 1.439132 0.000000 3.969024 5.122396 2.183522 2.178921 3.467251 3.471998 1.097650 2.762687 4.668069 4.158440 2.757454 4.672719 4.934549 4.141255 4.932689 0.000000 4.674680 2.706630 2.186009 4.160364 3.495288 4.923226 2.752455 1.097714 3.948129 2.172488 5.174373 6.344495 3.462839 6.499682 7.003474 2.550405 0.000000 2.602552 4.612165 3.472905 4.854372 2.172629 3.971417 4.629428 3.944522 1.094296 3.471826 6.253268 4.888296 2.168829 6.827041 6.239828 5.605246 5.042211 0.000000 4.668700 7.600137 4.162556 2.190809 4.908656 3.490111 2.751477 5.171256 6.331551 6.509414 1.097210 3.949134 6.994063 2.166117 3.457427 2.541559 5.090914 7.020210 0.000000 2.607470 8.242848 4.871997 3.477937 3.971286 2.171449 4.638346 6.263698 4.889258 6.849553 3.946233 1.094575 6.236168 3.465050 2.179965 5.609703 7.032351 4.702235 5.043419 0.000000 4.566683 2.659181 3.945212 6.163652 3.456742 5.781981 5.362636 3.446651 2.156059 2.200415 7.595033 6.983043 1.097559 8.494281 8.225132 6.015686 4.359561 2.508432 8.089754 7.018727 0.000000 5.323665 9.613481 5.906482 3.456312 6.121675 3.951818 4.667707 7.171388 7.533570 8.372975 2.160964 3.441680 8.514123 1.095857 2.195520 4.856414 7.327050 7.922883 2.498806 4.363379 9.562050 0.000000 4.575554 9.885012 6.180126 3.953037 5.781986 3.454712 5.368264 7.603044 6.987525 8.517813 3.441194 2.161182 8.225966 2.195664 1.095829 6.011245 8.097735 7.025657 4.351501 2.521956 9.141415 2.515232 0.000000 6.182887 1.015507 4.569354 7.030225 4.846834 7.128443 5.850139 3.366461 4.019364 2.104022 8.342125 8.500313 2.639348 9.489957 9.560660 6.092399 3.717791 4.741404 8.537690 8.782148 2.414414 10.471172 10.582846 0.000000 6.256748 1.015854 4.105679 6.456553 4.895753 6.909389 5.111899 2.682823 4.562141 2.104885 7.606447 8.343347 3.377936 8.881450 9.209417 5.056793 2.509405 5.520406 7.593609 8.832304 3.673790 9.767384 10.284398 1.743269 0.000000 C13H10N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,11,12,13,9,7,8,4,3,10,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s1s4;s3s4;s3;s5;s2s8;s4;s6;s9s10;s11;s12s14;s7;s8;s9;s11;s12;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9522042 0.3427796 0.2915819 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= 6105 NPrTT= 31720 LenC2= 5584 LenP2D= 19321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.14D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.902579194891 -609.971147813975 -0.068568619084 -610.072376199532 -0.101228385557 -610.066440278233 0.005935921298 -610.083863375182 -0.017423096949 -610.087743500240 -0.003880125058 -610.087938519556 -0.000195019316 -610.087950130564 -0.000011611008 -610.087951717587 -0.000001587024 -610.088008445497 -0.000056727909 -610.088008334255 0.000000111241 -610.088008632580 -0.000000298325 -610.088008708577 -0.000000075997 -610.088008725401 -0.000000016824 -610.088008726298 -0.000000000897 -610.088008726387 -0.000000000090 -610.088008726390 -0.000000000002 -610.088008726392 -0.000000000002 -610.088008726 18 6.069699453231e+02 -3.139964781018e+03 1.061958348264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108251080. IVT= 110680 IEndB= 110680 NGot= 13421772800 MDV= 13316021741 LenX= 13316021741 LenY= 13315992400 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 13421772376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147905. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 1.37D+03 2.17D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.81D+02 1.77D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 1.29D+00 1.03D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 5.59D-04 3.32D-03. 59 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 6.99D-08 2.98D-05. 12 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 1.71D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 3.03D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.663 -4.008 152.051 -0.005 -0.003 59.133 735.759 -23.502 370.748 -0.009 -0.011 88.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.400S 2017-04-17T03:01:44.000+02:00 -14.01763 -13.98678 -9.95894 -9.93425 -9.93222 -9.91887 -9.91619 -9.91354 -9.90962 -9.90599 -9.90582 -9.90476 -9.90382 -9.89837 -9.89825 -0.85767 -0.84811 -0.76824 -0.75494 -0.72017 -0.68054 -0.66973 -0.64860 -0.59534 -0.56697 -0.54641 -0.53535 -0.50467 -0.48570 -0.47532 -0.45065 -0.43684 -0.41394 -0.39865 -0.38639 -0.37923 -0.36904 -0.36660 -0.36030 -0.35372 -0.33783 -0.31737 -0.30753 -0.30077 -0.29939 -0.27517 -0.25053 -0.22641 -0.20109 -0.19571 -0.16818 -0.09252 -0.03879 -0.02684 -0.00433 0.02525 0.04993 0.09655 0.09862 0.10024 0.11047 0.11389 0.13732 0.14120 0.14151 0.15003 0.15809 0.16567 0.17146 0.20155 0.20840 0.21813 0.22769 0.23429 0.24661 0.25291 0.26166 0.26445 0.28377 0.28576 0.29416 0.30286 0.30803 0.31649 0.32146 0.32853 0.33923 0.34755 0.35968 0.36152 0.36878 0.37109 0.37449 0.38382 0.38644 0.39248 0.39373 0.39911 0.40429 0.41950 0.42507 0.43294 0.43820 0.44614 0.45861 0.46468 0.47746 0.48471 0.48556 0.49296 0.52439 0.53906 0.56125 0.56750 0.56903 0.60205 0.61042 0.62335 0.64717 0.65687 0.67522 0.69576 0.69742 0.70986 0.73283 0.76049 0.77705 0.80813 0.83255 0.85113 0.90009 0.92644 0.93286 0.95434 0.96555 0.97289 0.99477 1.00219 1.01748 1.02537 1.07054 1.09710 1.12310 1.13955 1.14642 1.19568 1.20309 1.21446 1.29938 1.31848 1.37225 1.39359 1.45288 1.47746 1.54353 22.26176 22.42198 22.51253 22.56412 22.57341 22.57663 22.64523 22.67798 22.69057 22.71657 22.75753 22.77602 22.79231 31.48336 31.58860 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.023242 -0.700251 0.504326 0.416557 -0.148329 -0.082249 -0.478600 -0.618702 -0.294550 0.521465 -0.401386 -0.315028 -0.416508 -0.250613 -0.232396 0.246143 0.224871 0.261488 0.231678 0.261030 0.220875 0.225862 0.228366 0.309944 0.309250 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 N N C C C C C C C C C C C C C -0.023242 -0.081057 0.504326 0.416557 -0.148329 -0.082249 -0.232456 -0.393831 -0.033063 0.521465 -0.169708 -0.053998 -0.195633 -0.024751 -0.004030 0.00000 -1.34796748e+00 -9.91294520e-01 5.33219704e-04 3.24662789e+02 -4.00783428e+00 1.52051160e+02 -5.48598981e-03 -3.38745084e-03 5.91328481e+01 -4.9123 -0.0004 -0.0001 0.0007 5.2851 6.0999 74.2643 109.0620 183.6563 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 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 74.2603 109.0617 183.6563 197.8810 257.0788 327.2549 328.4845 356.2809 371.8632 400.6239 418.9243 445.4050 471.7022 478.1510 500.5869 549.0702 577.3994 612.2029 630.6685 650.1978 728.8456 752.3422 762.1072 768.9675 795.8723 832.6000 835.2067 846.0761 870.5307 893.7216 923.8531 942.5860 967.5876 974.1224 990.3918 1008.5541 1044.5160 1118.0857 1141.5223 1162.7107 1190.7059 1221.2802 1246.6087 1250.8591 1279.2625 1333.9214 1339.9584 1365.9769 1401.5634 1418.6874 1452.8874 1468.5408 1498.4247 1525.3795 1550.6901 1580.5409 1618.8659 1641.6161 1653.1838 3111.3055 3114.5988 3116.6178 3120.2723 3132.2706 3151.0190 3165.0136 3166.6945 3565.9426 3706.2192 4.9634 3.8717 4.8998 4.4889 4.2752 3.8334 4.0033 1.1083 5.8623 1.9131 1.6926 3.6362 2.9643 2.7351 7.1810 3.7833 6.7762 7.7491 2.8402 6.0059 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