Gaussian 09 GINC-KIMIK2029 CBGUSER 000231737 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:12,11,10,9,8,14,15,6,5,13,7,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s1s5;s6s7;s5;s6s9;s5;s6;s2;s3s13;s4s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31254.inp" -scrdir="/scratch/" chk=000231737.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231737 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 2 7 13 14 15 7 9 11 8 10 12 8 16 10 17 18 19 20 21 22 23 24 14 15 25 1.2481 1.4322 1.5152 1.1532 1.1532 1.4136 1.4093 1.4865 1.3935 1.4104 1.4931 1.416 1.0926 1.3892 1.0907 1.0906 1.1039 1.1039 1.0972 1.0983 1.1 1.1 1.4684 1.4684 1.14 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 7 9 8 8 10 1 1 5 6 6 7 5 5 10 6 6 9 5 5 5 19 19 20 6 6 6 22 22 23 2 2 2 14 14 15 1 2 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 12 12 12 13 13 13 13 13 13 7 13 9 11 11 10 12 12 5 8 8 7 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 15 25 15 25 25 121.5537 113.0233 118.0638 122.4639 119.4723 119.0966 121.0419 119.8615 127.5838 111.9407 120.4755 120.4604 120.4733 119.0663 121.32 119.1308 119.5492 120.5837 119.5357 119.8806 111.5876 111.5875 113.2719 105.6937 107.1339 107.1345 112.8449 111.3336 111.3336 106.8785 106.878 107.2575 107.3016 107.3007 113.6705 110.867 108.8521 108.8521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 3 4 3 4 14 15 14 15 13 13 13 13 20 19 20 19 -1 -1 -2 -2 180.2787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2784 179.1195 180.8802 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 7 2 2 1 1 1 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 5 5 5 5 17 17 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 2 7 7 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 5 8 14 15 25 1 8 1 8 10 17 10 17 19 20 21 19 20 21 7 16 7 16 9 18 9 18 22 23 24 22 23 24 6 16 6 16 6 18 6 18 179.9999 -0.0007 179.9996 120.3959 -120.409 -0.0068 -179.9998 -0.0001 0.0005 -179.9999 -0.0004 179.9996 179.9993 -0.0006 -58.9978 58.9978 -179.9996 121.0024 -121.0019 0.0006 0.0002 -179.9997 179.9998 0.0 -0.0008 179.999 179.9996 -0.0007 0.0155 120.1989 -120.1672 -179.9849 -59.8015 59.8324 179.9999 -0.0002 0.0002 -179.9999 0.0009 -179.9989 -179.9992 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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= 5510 LenP2D= 18629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00851 0.00941 0.01184 0.01264 0.01499 0.01578 0.01793 0.01912 0.02009 0.02033 0.02077 0.02102 0.02129 0.03305 0.06801 0.07104 0.07145 0.07187 0.07252 0.07268 0.07298 0.10912 0.12441 0.13920 0.14914 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16024 0.16062 0.19210 0.21971 0.22916 0.24191 0.24367 0.24858 0.24927 0.25063 0.25265 0.26693 0.29518 0.33110 0.33251 0.33306 0.33581 0.33685 0.33843 0.33940 0.34313 0.34583 0.34719 0.34742 0.35243 0.35934 0.37385 0.40046 0.41007 0.43254 0.44125 0.45532 0.46272 0.47042 0.69584 1.20854 1.32323 RFO step: Lambda=-4.91935813D-07. 1 2 0.00129654 0.00000078 0.00000051 0.00000002 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 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 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 2.45654 2.70049 2.92369 2.25161 2.25161 2.71754 2.67790 2.85831 2.66019 2.68526 2.86768 2.69511 2.07006 2.66722 2.07131 2.07316 2.08776 2.08772 2.08540 2.08419 2.08993 2.08990 2.79266 2.79260 2.09994 2.06131 1.89205 2.02850 2.16929 2.08540 2.04384 2.12525 2.11410 2.22680 1.94729 2.10910 2.13014 2.11090 2.04214 2.13784 2.06518 2.08016 2.11695 2.08405 2.08219 1.94711 1.94732 1.92646 1.83386 1.90309 1.90326 1.94673 1.94192 1.94122 1.88066 1.88048 1.86943 1.89485 1.89539 1.90510 1.95120 1.90819 1.90858 3.12575 3.12447 3.10839 3.17508 -3.13961 -0.00230 3.13833 2.07548 -2.08268 -0.00321 3.13997 -0.00059 -0.00207 3.14056 -0.00001 -3.14143 -3.14118 0.00058 -1.02092 1.02438 -3.13969 2.12021 -2.11767 0.00145 -0.00068 -3.14141 3.13981 -0.00093 0.00007 3.14158 -3.14042 0.00109 0.00228 2.10289 -2.09763 -3.14047 -1.03986 1.04281 -3.13974 0.00102 0.00096 -3.14146 0.00027 -3.14124 -3.14149 0.00018 0.00005 -0.00002 0.00015 0.00015 0.00016 -0.00011 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00018 0.00022 0.00000 -0.00011 0.00011 -0.00002 0.00002 0.00000 -0.00020 0.00017 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 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 0.00000 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 0.00011 0.00018 -0.00060 0.00006 0.00006 -0.00012 0.00002 0.00014 -0.00003 -0.00006 0.00002 -0.00009 0.00002 -0.00008 0.00000 0.00000 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 -0.00005 0.00016 0.00016 0.00013 -0.00027 0.00048 -0.00019 0.00010 0.00009 -0.00012 0.00006 0.00006 -0.00040 0.00027 0.00013 0.00004 0.00010 -0.00013 0.00009 -0.00006 -0.00003 0.00005 -0.00003 -0.00002 -0.00012 -0.00010 -0.00012 0.00003 0.00016 0.00017 -0.00007 -0.00007 -0.00007 0.00009 0.00010 0.00003 0.00032 0.00032 0.00018 -0.00043 -0.00017 -0.00019 -0.00037 0.00043 0.00009 -0.00028 -0.00023 0.00017 0.00014 0.00003 -0.00011 -0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00013 -0.00023 -0.00017 -0.00011 -0.00022 -0.00016 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00022 -0.00020 -0.00026 -0.00022 -0.00020 -0.00026 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00021 0.00094 0.00004 0.00004 -0.00001 -0.00006 -0.00010 0.00004 0.00002 -0.00003 0.00007 -0.00001 0.00008 0.00000 0.00001 0.00004 0.00005 0.00006 0.00005 0.00004 0.00005 -0.00014 -0.00015 -0.00019 -0.00018 -0.00001 0.00015 -0.00032 0.00017 0.00007 -0.00003 -0.00004 -0.00005 0.00013 -0.00008 -0.00003 -0.00004 0.00007 -0.00008 0.00003 0.00005 -0.00003 0.00001 0.00001 0.00006 0.00003 0.00007 -0.00001 -0.00008 -0.00009 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00025 -0.00024 -0.00046 0.00049 0.00022 0.00021 -0.00079 0.00069 -0.00160 -0.00076 -0.00038 -0.00022 -0.00022 -0.00030 0.00000 -0.00014 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00021 0.00027 0.00022 0.00022 0.00028 0.00023 -0.00004 -0.00001 -0.00005 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00038 0.00037 0.00041 0.00036 0.00036 0.00039 0.00005 0.00003 0.00005 0.00002 0.00001 0.00000 0.00002 0.00001 0.00013 -0.00003 0.00034 0.00010 0.00010 -0.00013 -0.00004 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00045 0.00047 -0.00003 -0.00022 0.00025 -0.00006 0.00004 0.00002 -0.00045 0.00040 0.00005 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00006 -0.00007 -0.00005 0.00002 0.00008 0.00007 -0.00007 -0.00003 -0.00004 0.00007 0.00006 0.00002 0.00007 0.00008 -0.00028 0.00006 0.00004 0.00002 -0.00116 0.00112 -0.00151 -0.00104 -0.00061 -0.00005 -0.00008 -0.00026 -0.00010 -0.00019 -0.00007 -0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00009 0.00004 0.00005 0.00011 0.00006 0.00007 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00015 0.00017 0.00015 0.00014 0.00016 0.00014 0.00006 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 2.45667 2.70046 2.92403 2.25170 2.25170 2.71741 2.67786 2.85835 2.66020 2.68522 2.86767 2.69509 2.07007 2.66723 2.07131 2.07316 2.08776 2.08772 2.08539 2.08419 2.08993 2.08989 2.79268 2.79262 2.09988 2.06086 1.89252 2.02846 2.16907 2.08566 2.04378 2.12528 2.11412 2.22634 1.94769 2.10916 2.13015 2.11096 2.04208 2.13786 2.06515 2.08018 2.11697 2.08403 2.08219 1.94705 1.94726 1.92641 1.83388 1.90317 1.90333 1.94666 1.94189 1.94118 1.88073 1.88054 1.86945 1.89492 1.89547 1.90482 1.95126 1.90823 1.90860 3.12459 3.12559 3.10688 3.17403 -3.14022 -0.00235 3.13825 2.07522 -2.08279 -0.00341 3.13990 -0.00062 -0.00212 3.14054 0.00001 -3.14142 -3.14117 0.00058 -1.02083 1.02442 -3.13963 2.12032 -2.11761 0.00152 -0.00069 -3.14141 3.13978 -0.00094 0.00007 3.14158 -3.14041 0.00111 0.00243 2.10306 -2.09748 -3.14033 -1.03970 1.04295 -3.13968 0.00107 0.00099 -3.14144 0.00027 -3.14125 -3.14149 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000050 0.005680 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.638673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 2 7 13 14 15 7 9 11 8 10 12 8 16 10 17 18 19 20 21 22 23 24 14 15 25 1.2999 1.429 1.5471 1.1915 1.1915 1.4381 1.4171 1.5126 1.4077 1.421 1.5175 1.4262 1.0954 1.4114 1.0961 1.0971 1.1048 1.1048 1.1035 1.1029 1.1059 1.1059 1.4778 1.4778 1.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 7 7 9 8 8 10 1 1 5 6 6 7 5 5 10 6 6 9 5 5 5 19 19 20 6 6 6 22 22 23 2 2 2 14 14 15 1 2 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 12 12 12 13 13 13 13 13 13 7 13 9 11 11 10 12 12 5 8 8 7 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 15 25 15 25 25 118.1043 108.4068 116.2243 124.2909 119.4848 117.1032 121.7676 121.1291 127.586 111.5714 120.8426 122.0483 120.9458 117.0059 122.4895 118.3263 119.1842 121.2921 119.4073 119.3006 111.561 111.5733 110.3779 105.0724 109.0391 109.0487 111.5395 111.2639 111.224 107.7537 107.7435 107.1106 108.5669 108.5976 109.1539 111.7955 109.3314 109.3535 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 3 4 3 14 15 14 13 13 13 20 19 20 -1 -1 -2 179.0924 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.0192 178.0977 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 7 2 2 1 1 1 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 5 5 5 5 17 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 2 7 7 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 13 5 8 14 15 25 1 8 1 8 10 17 10 17 19 20 21 19 20 21 7 16 7 16 9 18 9 18 22 23 24 22 23 24 6 16 6 16 6 18 6 -179.8863 -0.132 179.8132 118.9162 -119.329 -0.1841 179.9068 -0.0338 -0.1187 179.9407 -0.0005 -179.9907 -179.9764 0.0335 -58.4947 58.6927 -179.8907 121.4791 -121.3336 0.083 -0.0387 -179.9894 179.8976 -0.0531 0.0037 179.999 -179.933 0.0623 0.1305 120.4865 -120.1852 -179.9357 -59.5797 59.7486 -179.8941 0.0584 0.0552 -179.9922 0.0158 -179.9795 -179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.14449999999994 AuxInfo=1/0/N:12,11,10,9,8,14,15,6,5,13,7,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s1s5;s6s7;s5;s6s9;s5;s6;s2;s3s13;s4s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.248103 0.000000 4.267527 3.396763 0.000000 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2.170550 1.097067 4.701535 2.765544 7.577164 8.361004 8.369147 4.342122 2.482804 0.000000 3.166481 2.604229 5.426467 4.639893 2.176373 4.950456 2.938969 4.281000 3.277916 4.513590 1.104797 6.445872 3.945675 4.640000 4.146876 5.020511 3.489422 5.396020 0.000000 3.167783 2.602542 4.643744 5.414181 2.176508 4.951057 2.940375 4.282493 3.277190 4.513284 1.104772 6.446084 3.943753 4.147636 4.631851 5.022408 3.487814 5.395247 1.753819 0.000000 4.235630 3.930755 6.407782 6.401377 2.160573 4.888209 3.502546 4.650589 2.601924 4.013091 1.103546 6.372264 5.389726 5.833893 5.830693 5.608055 2.304587 4.662331 1.798283 1.798370 0.000000 4.849509 6.129468 8.716198 8.734267 4.946447 2.179032 4.093601 2.669039 4.647370 3.476704 6.444325 1.102903 6.976764 7.893143 7.904470 2.445679 5.606443 3.834967 6.862789 6.863851 7.020397 0.000000 5.599355 6.773739 9.731304 9.333482 4.935730 2.177901 4.524232 3.289431 4.219182 2.882999 6.415193 1.105945 7.854139 8.859297 8.622060 3.563115 4.966327 2.824312 6.837959 7.062054 6.755845 1.784202 0.000000 5.595427 6.768719 9.306365 9.742604 4.933926 2.177386 4.521577 3.287271 4.218673 2.883476 6.413418 1.105925 7.848018 8.602892 8.864044 3.560415 4.966349 2.826433 7.060240 6.835265 6.755158 1.784070 1.779296 0.000000 2.329485 2.180992 3.207081 3.207534 4.819034 5.821653 3.754912 4.416758 6.109995 6.528875 5.003804 6.805119 1.111241 2.122741 2.122996 4.043171 6.982884 7.620773 4.711535 4.712405 6.104371 6.454498 7.511882 7.506777 0.000000 1.1522186 0.2759367 0.2642352 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= 165 165 165 165 165 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 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 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= 5497 LenP2D= 18537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.26D-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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -642.937285427505 -642.679492524428 0.257792903077 -643.113551367639 -0.434058843211 -643.183695001567 -0.070143633928 -643.192512129803 -0.008817128236 -643.195868072206 -0.003355942403 -643.196289578713 -0.000421506508 -643.196320911667 -0.000031332954 -643.196326085099 -0.000005173432 -643.196329185536 -0.000003100438 -643.196328576739 0.000000608797 -643.196329380761 -0.000000804022 -643.196329383180 -0.000000002419 -643.196329410128 -0.000000026948 -643.196329411175 -0.000000001046 -643.196329411333 -0.000000000158 -643.196329411338 -0.000000000005 -643.196329411344 -0.000000000006 -643.196329411 18 6.407311901465e+02 -3.184753919603e+03 1.056252427505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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. -2.50727186e+00 -6.70179596e-01 7.30232857e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034128379 -0.043770317 -0.010216333 0.023524758 0.043096930 0.011238169 0.032581667 0.047300750 -0.065321326 0.048478029 0.002799520 0.072153164 -0.001196356 0.009356755 0.003143454 -0.004884759 -0.004486175 -0.000859676 0.008961212 -0.008129367 -0.003664112 0.003666984 -0.000833947 -0.000687377 0.003300278 0.007562370 0.002050818 -0.006787025 -0.003922822 -0.000482566 0.012753947 0.012435326 0.002570177 -0.007783550 -0.009892879 -0.002330273 0.003112511 -0.017858251 -0.006151072 -0.028407409 -0.045065754 0.058977410 -0.042920032 -0.004379863 -0.066723254 0.002439823 -0.000206333 -0.000343075 0.000264103 0.003365270 0.001053338 -0.004144679 0.000067902 0.000505030 0.002209424 -0.000511322 -0.001048681 0.002353906 -0.000861312 0.000077552 -0.006311361 0.001404629 0.001186749 0.002935338 -0.002057174 -0.001010352 -0.002991102 -0.000618143 0.003060538 -0.003554855 0.001081257 -0.002149148 -0.003472473 0.014122948 0.004970846 0.072153164 0.021653832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -643.210111687715 -643.210155464840 -0.000043777124 -643.210155718997 -0.000000254157 -643.210155930159 -0.000000211162 -643.210156453400 -0.000000523240 -643.210156456818 -0.000000003418 -643.210156457200 -0.000000000382 -643.210156457306 -0.000000000106 -643.210156457330 -0.000000000024 -643.210156457345 -0.000000000015 -643.210156457 10 6.399588867406e+02 -3.164597491893e+03 1.046667502144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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. (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 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 -14.079498 -14.077503 -14.043755 -14.043748 -10.026145 -9.976483 -9.976444 -9.964121 -9.948579 -9.940414 -9.933727 -9.930972 -9.929097 -9.910515 -9.902356 -0.979670 -0.869189 -0.859244 -0.816297 -0.779890 -0.736197 -0.716697 -0.671627 -0.634645 -0.606383 -0.564329 -0.551147 -0.532519 -0.495697 -0.472328 -0.454804 -0.437844 -0.408023 -0.406266 -0.388138 -0.379931 -0.376944 -0.368405 -0.358287 -0.347658 -0.337560 -0.331858 -0.331591 -0.328986 -0.326172 -0.320357 -0.318425 -0.313305 -0.310701 -0.251617 -0.235965 -0.214573 -0.135875 -0.068834 -0.056743 -0.048974 -0.043726 -0.023915 -0.008971 0.049578 0.073050 0.076734 0.081042 0.104349 0.114767 0.118351 0.118759 0.128760 0.131167 0.141384 0.145215 0.151168 0.160457 0.163981 0.170510 0.189853 0.189959 0.201682 0.210448 0.227680 0.234264 0.239383 0.246338 0.253307 0.255225 0.285392 0.290430 0.292466 0.304252 0.310348 0.312263 0.323802 0.339550 0.342019 0.349431 0.355811 0.367352 0.376551 0.389358 0.389664 0.395261 0.396743 0.405579 0.407331 0.422951 0.426120 0.432737 0.452464 0.452947 0.475161 0.493814 0.497674 0.527908 0.559091 0.564114 0.586749 0.604775 0.613593 0.620513 0.622029 0.624745 0.645431 0.645614 0.683368 0.685396 0.740534 0.756526 0.775696 0.783931 0.844640 0.863538 0.877868 0.891236 0.934857 0.942227 0.952803 0.987709 0.988797 1.011186 1.025856 1.049847 1.075349 1.093255 1.094868 1.136797 1.166757 1.228730 1.253180 1.276754 1.281748 1.305889 1.352556 1.357608 1.415982 1.496624 22.275213 22.358020 22.518858 22.539669 22.560402 22.585709 22.602604 22.632059 22.652449 22.673766 22.762948 31.372957 31.449717 31.458974 31.531006 22.047269 22.044716 22.047870 22.047885 15.956728 15.947577 15.951461 15.954218 15.955963 15.956084 15.954743 15.953472 15.954554 15.956004 15.955434 2.095422 2.154151 2.270742 1.590467 1.699712 1.547358 1.711924 1.431217 1.715639 1.553811 1.402011 1.578126 1.607962 1.177240 1.500186 1.163490 1.465785 1.301606 1.111829 1.009980 1.299812 1.338502 1.236015 1.583814 1.191949 1.672431 1.514227 1.552793 1.620005 1.515257 1.669979 1.265622 1.663603 1.575236 1.289299 1.248472 1.969789 1.911951 1.916672 1.431659 1.784634 1.634884 1.904360 2.046988 1.845878 1.696024 1.208078 1.101008 1.284435 1.251682 1.299248 1.559178 1.235696 1.360060 1.485793 1.286225 1.739520 1.644017 0.912307 0.931436 1.300027 1.549910 1.324470 1.685483 1.367142 1.620840 1.520475 1.471413 1.536376 1.166623 1.355196 1.622982 1.347456 1.480680 1.505362 1.470253 1.419478 2.082352 1.377091 2.247630 1.937235 2.126785 1.806576 1.890228 1.499831 2.474679 1.988322 1.422239 1.384682 1.523610 2.310869 1.855572 1.573975 1.470535 2.115933 2.163251 1.572730 2.306617 2.058623 2.426634 2.386552 3.053123 2.749779 2.162315 2.177579 1.761957 1.923188 1.911266 2.027769 2.377573 2.483940 2.011379 2.618629 3.667785 3.536820 3.148367 3.090885 2.987237 2.950189 2.984862 2.997190 3.551263 3.027728 2.746554 2.807539 2.532343 2.767612 2.585446 2.737576 2.972932 2.630697 3.192670 2.599840 3.702163 3.916840 2.966047 3.235148 2.860761 3.206163 3.968822 57.412227 57.420595 57.415542 57.410997 57.409092 57.384194 57.401748 57.393294 57.389624 57.391380 57.382464 80.093982 80.060917 80.062337 80.044199 6.399588867406D+02 PT1473.300S 2017-12-21T02:54:51.000+01:00 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 N N C C C C C C C C C C C H H H H H H H H H H -0.048648 -0.085336 0.052786 0.052830 0.405533 0.494796 -0.003179 -0.545273 -0.392553 -0.352295 -0.787959 -0.813612 -0.146355 -0.147435 -0.147492 0.263721 0.244629 0.243148 0.248754 0.248747 0.223940 0.231630 0.235230 0.235244 0.289151 0.00000 -9.97648 -9.97644 -9.96412 -9.94858 -9.94041 -9.93373 -9.93097 -9.92910 -9.91051 -9.90236 -0.97967 -0.86919 -0.85924 -0.81630 -0.77989 -0.73620 -0.71670 -0.67163 -0.63465 -0.60638 -0.56433 -0.55115 -0.53252 -0.49570 -0.47233 -0.45480 -0.43784 -0.40802 -0.40627 -0.38814 -0.37993 -0.37694 -0.36840 -0.35829 -0.34766 -0.33756 -0.33186 -0.33159 -0.32899 -0.32617 -0.32036 -0.31842 -0.31330 -0.31070 -0.25162 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-1.00535 -0.24126 1.10024 0.30603 -0.95586 -0.04011 -0.13563 -0.01855 -0.00033 0.00116 -0.11045 0.01695 0.01534 0.00003 -0.00369 0.00636 0.00500 -0.00033 -0.04465 -0.08219 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15999 0.82993 0.91107 0.81360 0.92108 1.10965 0.80821 0.02984 0.21033 0.27398 1.16022 0.82981 0.91814 0.94011 0.84639 1.05893 0.85256 0.01173 0.20525 0.27363 1.16050 0.82954 0.96097 0.75897 0.84421 0.87683 0.96861 0.20365 0.19622 0.17894 1.16050 0.82954 0.96097 0.75898 0.89086 0.81728 0.98150 0.19302 0.21079 0.17499 1.17445 0.81394 0.76190 0.39398 0.92001 0.88759 0.75069 -0.10068 -0.14066 0.14706 1.17441 0.81405 0.75829 0.38621 0.91171 0.89364 0.77169 -0.17711 -0.16342 0.16372 1.17438 0.81390 0.76358 0.40083 0.83145 0.92166 0.82942 0.05453 0.00020 0.20094 1.17442 0.81391 0.75664 0.57625 0.92355 0.91789 0.76076 0.13561 0.23136 0.23156 1.17440 0.81403 0.75463 0.54201 0.90873 0.92256 0.77985 0.04459 0.19221 0.24352 1.17443 0.81401 0.75681 0.56419 0.94153 0.90090 0.75538 0.19217 0.03596 0.21082 1.17419 0.81428 0.72682 0.72281 0.92716 0.87817 0.92946 0.17685 0.17799 0.23904 1.17419 0.81433 0.72322 0.73248 0.91197 0.89518 0.92732 0.20734 0.18808 0.22452 1.17434 0.81395 0.74118 0.62520 0.84132 0.94815 0.84430 -0.01466 0.11993 0.04278 1.17461 0.81391 0.78531 0.30933 0.81505 0.82624 0.87641 0.20254 0.17851 0.14553 1.17461 0.81391 0.78528 0.30952 0.84037 0.78928 0.88805 0.17836 0.22372 0.12456 0.51178 0.22819 0.51518 0.24699 0.51472 0.24717 0.50365 0.24581 0.50363 0.24556 0.51219 0.27241 0.51062 0.25834 0.50706 0.25767 0.50705 0.25758 0.49327 0.20584 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 N N C C C C C C C C C C C H H H H H H H H H H -0.067678 -0.096763 0.021566 0.021568 0.391718 0.466819 0.009127 -0.521968 -0.376521 -0.346203 -0.766767 -0.798629 -0.136476 -0.127432 -0.127657 0.260035 0.237821 0.238116 0.250543 0.250812 0.215401 0.231040 0.235273 0.235361 0.300892 0.00000 -2.66994457e+00 -6.02415347e-01 1.18903762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7863 -1.5312 0.3022 6.9635 -94.0819 -81.3021 -99.7337 -5.0414 -1.6081 7.5394 -2.3760 10.4038 -8.0278 -5.0414 -1.6081 7.5394 -161.7084 -29.6117 40.3792 -16.9152 -39.9714 7.1484 -43.2861 -19.8077 14.7304 13.2241 -4586.1613 -815.8376 -699.1980 -249.8460 93.1908 -220.3552 1.3435 222.4269 10.1689 -847.8110 -1053.4937 -254.7961 88.7557 61.1986 -110.8235 0 -643.2101565 5.382E-9 4.829E-5 -1.7665024,7.7349793,-5.9684769,-3.7481523,-1.1956176,5.6053526 C01 [X(C11H10N4)] -2.6699446 -0.6024153 0.1189038 @ -0.000043314 0.000052564 0.000004474 -0.000132822 -0.000005527 0.000004718 0.000031968 0.000088948 -0.000120530 0.000099744 -0.000011146 0.000123046 -0.000003689 -0.000007646 -0.000000808 -0.000027617 0.000002975 0.000003003 -0.000055215 -0.000034087 0.000011893 -0.000036730 0.000049398 0.000017348 0.000003926 -0.000046566 -0.000020803 0.000032163 -0.000013751 -0.000005759 0.000070957 -0.000008195 -0.000003833 -0.000017901 -0.000005271 0.000001005 0.000186275 0.000018710 -0.000013860 -0.000005970 -0.000110186 0.000112484 -0.000103220 0.000007260 -0.000109783 0.000009990 0.000002588 0.000001090 0.000009860 0.000002214 -0.000000853 -0.000002979 -0.000003440 -0.000000699 0.000000053 -0.000012150 -0.000002381 -0.000001277 -0.000008596 -0.000008847 -0.000005436 -0.000007314 -0.000002122 0.000012762 0.000005604 0.000001888 0.000001101 0.000013162 -0.000001292 0.000005257 0.000009405 0.000002597 -0.000027883 0.000021045 0.000008026 188.14449999999994 AuxInfo=1/0/N:12,11,10,9,8,14,15,6,5,13,7,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s1s5;s6s7;s5;s6s9;s5;s6;s2;s3s13;s4s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000231737 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:12,11,10,9,8,14,15,6,5,13,7,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s1s5;s6s7;s5;s6s9;s5;s6;s2;s3s13;s4s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31838.inp" -scrdir="/scratch/" chk=000231737-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 000231737 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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| 0.000223 0.000059 0.019039 0.006618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.075769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.7609500503 170 400 170 52 52 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 0 188.14449999999994 AuxInfo=1/0/N:12,11,10,9,8,14,15,6,5,13,7,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s1s5;s6s7;s5;s6s9;s5;s6;s2;s3s13;s4s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.299944 0.000000 4.320144 3.474389 0.000000 4.324657 3.474364 4.466633 0.000000 2.572375 2.918569 5.951404 5.954594 0.000000 3.693697 4.801008 7.707217 7.720916 2.910731 0.000000 1.429038 2.341414 5.450325 5.456660 1.438059 2.479180 0.000000 2.361104 3.563526 6.452928 6.464477 2.490983 1.407712 1.426190 0.000000 3.794336 4.317371 7.281094 7.287810 1.417083 2.468756 2.424279 2.795819 0.000000 4.228918 5.076301 8.047591 8.058982 2.479713 1.420976 2.812446 2.413194 1.411433 0.000000 3.164043 2.835344 5.507156 5.501924 1.512554 4.422236 2.608978 3.905165 2.530986 3.848456 0.000000 4.909057 6.117399 8.874273 8.892117 4.428197 1.517510 3.876463 2.556134 3.861453 2.559596 5.939391 0.000000 2.313795 1.547149 2.668898 2.668848 4.450828 6.005726 3.674873 4.650719 5.832966 6.482138 4.318016 7.168350 0.000000 3.324289 2.456345 1.191499 3.514563 5.179339 6.888917 4.565915 5.579354 6.554509 7.285753 4.841340 8.065884 1.477812 0.000000 3.327930 2.456794 3.514253 1.191498 5.181969 6.897834 4.570592 5.587145 6.559233 7.293244 4.838718 8.077111 1.477782 2.447346 0.000000 2.474311 3.773891 6.386364 6.399488 3.459377 2.183469 2.157034 1.095427 3.890253 3.422798 4.763634 2.792051 4.531451 5.492167 5.500893 0.000000 4.714166 5.038748 7.874117 7.879059 2.164152 3.452225 3.420954 3.891754 1.096092 2.168482 2.704618 4.727346 6.583875 7.218116 7.221733 4.986331 0.000000 5.325465 6.159001 9.092391 9.105033 3.460141 2.180280 3.909351 3.412355 2.170550 1.097067 4.701536 2.765545 7.577165 8.361004 8.369147 4.342122 2.482804 0.000000 3.166481 2.604228 5.426466 4.639892 2.176373 4.950456 2.938969 4.281001 3.277916 4.513591 1.104797 6.445872 3.945676 4.640000 4.146876 5.020511 3.489422 5.396021 0.000000 3.167782 2.602541 4.643743 5.414180 2.176508 4.951057 2.940375 4.282494 3.277191 4.513284 1.104773 6.446084 3.943753 4.147636 4.631851 5.022408 3.487815 5.395247 1.753819 0.000000 4.235630 3.930755 6.407782 6.401377 2.160574 4.888209 3.502546 4.650589 2.601924 4.013090 1.103546 6.372264 5.389727 5.833894 5.830693 5.608055 2.304587 4.662331 1.798283 1.798371 0.000000 4.849509 6.129468 8.716197 8.734267 4.946447 2.179032 4.093601 2.669039 4.647370 3.476705 6.444325 1.102903 6.976764 7.893143 7.904469 2.445679 5.606443 3.834968 6.862789 6.863851 7.020397 0.000000 5.599354 6.773739 9.731303 9.333481 4.935730 2.177901 4.524231 3.289430 4.219182 2.882999 6.415192 1.105944 7.854139 8.859297 8.622059 3.563115 4.966326 2.824312 6.837958 7.062053 6.755845 1.784202 0.000000 5.595427 6.768719 9.306364 9.742604 4.933926 2.177386 4.521576 3.287271 4.218673 2.883476 6.413418 1.105926 7.848018 8.602892 8.864043 3.560415 4.966349 2.826433 7.060240 6.835264 6.755158 1.784070 1.779296 0.000000 2.329485 2.180993 3.207081 3.207534 4.819034 5.821653 3.754913 4.416758 6.109995 6.528876 5.003805 6.805120 1.111241 2.122741 2.122996 4.043171 6.982884 7.620773 4.711535 4.712405 6.104372 6.454498 7.511881 7.506776 0.000000 C11H10N4 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 0 188.14449999999994 AuxInfo=1/0/N:12,11,10,9,8,14,15,6,5,13,7,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s1s5;s6s7;s5;s6s9;s5;s6;s2;s3s13;s4s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1522186 0.2759367 0.2642352 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= 5497 LenP2D= 18537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.26D-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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -642.961176353812 -642.629444178856 0.331732174956 -643.022608721184 -0.393164542328 -643.177243681445 -0.154634960262 -643.192966876895 -0.015723195450 -643.209354253166 -0.016387376271 -643.210183917012 -0.000829663845 -643.210217279372 -0.000033362360 -643.210249377883 -0.000032098511 -643.210252798993 -0.000003421110 -643.210178267313 0.000074531680 -643.210177803347 0.000000463966 -643.210178530559 -0.000000727211 -643.210178546236 -0.000000015677 -643.210178619118 -0.000000072882 -643.210178625658 -0.000000006540 -643.210178626037 -0.000000000379 -643.210178626053 -0.000000000017 -643.210178626074 -0.000000000021 -643.210178626 19 6.399587720755e+02 -3.164597366541e+03 1.046667465789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 7.87D-15 1.28D-09 XBig12= 6.34D+02 1.87D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 2.46D+02 2.92D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 1.19D+00 1.61D-01. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 1.75D-03 6.53D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 4.58D-07 9.30D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 2.58D-11 7.80D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 2.92D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.031 -4.515 128.893 0.055 0.108 99.419 441.819 -13.892 248.317 0.156 0.250 188.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.500S 2017-12-21T02:59:45.000+01:00 -14.07949 -14.07749 -14.04376 -14.04375 -10.02614 -9.97648 -9.97644 -9.96412 -9.94858 -9.94042 -9.93374 -9.93098 -9.92910 -9.91052 -9.90236 -0.97967 -0.86919 -0.85924 -0.81630 -0.77989 -0.73620 -0.71670 -0.67163 -0.63465 -0.60638 -0.56433 -0.55115 -0.53252 -0.49570 -0.47233 -0.45481 -0.43784 -0.40802 -0.40627 -0.38814 -0.37993 -0.37694 -0.36840 -0.35829 -0.34766 -0.33756 -0.33186 -0.33159 -0.32899 -0.32617 -0.32036 -0.31843 -0.31331 -0.31070 -0.25161 -0.23596 -0.21457 -0.13587 -0.06883 -0.05674 -0.04897 -0.04372 -0.02392 -0.00897 0.04957 0.07305 0.07671 0.08104 0.10435 0.11476 0.11835 0.11875 0.12875 0.13117 0.14139 0.14522 0.15116 0.16045 0.16398 0.17052 0.18984 0.18993 0.20168 0.21046 0.22766 0.23426 0.23939 0.24636 0.25328 0.25522 0.28541 0.29043 0.29236 0.30425 0.31033 0.31226 0.32380 0.33956 0.34202 0.34942 0.35583 0.36731 0.37652 0.38933 0.38967 0.39526 0.39660 0.40560 0.40735 0.42293 0.42611 0.43275 0.45247 0.45293 0.47513 0.49384 0.49764 0.52794 0.55914 0.56410 0.58677 0.60479 0.61360 0.62053 0.62205 0.62478 0.64550 0.64568 0.68342 0.68542 0.74057 0.75655 0.77569 0.78394 0.84465 0.86353 0.87785 0.89123 0.93483 0.94223 0.95278 0.98775 0.98878 1.01120 1.02589 1.04985 1.07536 1.09326 1.09487 1.13682 1.16673 1.22871 1.25318 1.27674 1.28174 1.30589 1.35254 1.35760 1.41599 1.49665 22.27521 22.35802 22.51885 22.53967 22.56040 22.58571 22.60260 22.63206 22.65244 22.67376 22.76294 31.37296 31.44972 31.45897 31.53101 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 N N C C C C C C C C C C C H H H H H H H H H H -0.067672 -0.096751 0.021580 0.021556 0.391593 0.466863 0.009318 -0.522027 -0.376597 -0.346218 -0.766798 -0.798624 -0.136505 -0.127458 -0.127659 0.260061 0.237845 0.238127 0.250556 0.250832 0.215405 0.231035 0.235271 0.235356 0.300909 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 N N C C C C C C C C C C C -0.067672 -0.096751 0.021580 0.021556 0.391593 0.466863 0.009318 -0.261965 -0.138751 -0.108090 -0.050005 -0.096962 0.164404 -0.127458 -0.127659 0.00000 2.72307342e+00 -3.00608684e-01 -7.30105297e-03 2.36030907e+02 -4.51498455e+00 1.28893417e+02 5.47589893e-02 1.07867036e-01 9.94193602e+01 -3.5535 -0.0001 0.0003 0.0005 9.7298 10.6114 16.9346 42.4013 46.2298 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 16.7174 42.3983 46.1182 81.7992 93.2292 112.7314 128.6873 197.3948 208.4963 268.3535 268.8115 300.4482 315.8105 332.2633 341.6758 364.0730 449.2154 453.8580 465.8756 505.9890 564.2326 570.7660 589.2327 661.8544 728.8505 730.4047 747.8006 834.6584 878.9191 908.2588 916.7863 949.1618 974.8049 1000.8377 1011.1593 1011.4844 1039.5726 1052.0406 1122.9115 1167.2862 1207.0379 1214.7865 1242.6058 1282.2703 1284.2049 1357.9430 1378.8032 1397.3884 1400.5913 1406.6793 1451.9821 1459.1700 1470.9515 1474.8220 1494.1726 1559.9943 1626.2115 2208.2540 2208.7141 2967.2876 2981.5670 2986.9371 3060.7194 3066.8513 3090.7474 3092.1627 3122.5094 3145.3747 3152.0031 6.2879 1.0368 8.2685 6.1672 4.8547 11.4910 3.0769 6.7703 1.3836 4.3178 3.2899 3.7686 4.0544 4.3247 3.7461 8.2369 4.6017 3.3127 3.8805 6.7012 12.0976 9.9731 3.8435 6.0859 6.4599 2.9628 4.5123 1.2890 9.3568 4.2631 1.3679 3.1249 1.3659 1.8392 1.3639 3.6462 1.6100 1.5568 2.3813 1.4017 1.3581 2.5552 3.2220 1.4381 1.3600 4.5881 6.4145 2.7211 1.3530 1.3279 1.0454 1.1216 1.0449 1.1839 2.8865 5.1767 6.5207 12.6209 12.5761 1.0807 1.0375 1.0364 1.0977 1.0951 1.0990 1.1013 1.0876 1.0957 1.0929 0.0010 0.0011 0.0104 0.0243 0.0249 0.0860 0.0300 0.1554 0.0354 0.1832 0.1401 0.2004 0.2382 0.2813 0.2577 0.6433 0.5471 0.4020 0.4962 1.0108 2.2692 1.9142 0.7862 1.5707 2.0219 0.9313 1.4867 0.5291 4.2587 2.0720 0.6774 1.6587 0.7647 1.0855 0.8216 2.1979 1.0252 1.0152 1.7691 1.1253 1.1658 2.2217 2.9312 1.3932 1.3215 4.9848 7.1848 3.1306 1.5638 1.5481 1.2986 1.4070 1.3321 1.5173 3.7969 7.4226 10.1601 36.2608 36.1471 5.6061 5.4339 5.4479 6.0589 6.0687 6.1854 6.2043 6.2481 6.3871 6.3973 0.6558 0.5276 0.0262 4.1724 0.1997 3.7072 2.5431 5.3827 0.2221 0.6192 3.6259 0.1014 9.1851 0.0418 4.2129 0.0177 0.1499 5.9344 9.1568 0.7847 4.0488 8.8221 8.3650 2.9323 2.0944 2.0010 1.9803 28.7801 9.4927 2.7321 6.2352 2.6303 0.2904 3.8793 8.1236 19.6004 4.1559 14.7046 16.3402 11.3930 0.8440 13.7504 27.6274 3.1066 2.3176 18.0211 119.0144 2.3452 8.5138 11.5555 13.7328 8.7463 14.4157 11.6592 42.8337 24.5114 3.1165 8.2592 0.1867 8.7488 31.3522 11.0990 17.4843 7.9081 12.0736 34.5604 7.6405 27.1718 5.5087 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.08 -0.17 0.26 -0.08 0.17 -0.26 -0.09 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 0.08 -0.09 0.14 -0.01 0.09 -0.14 -0.02 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 -0.07 -0.01 0.08 0.24 0.01 -0.08 0.24 0.00 0.00 0.31 0.00 0.00 -0.23 -0.08 0.03 -0.30 0.09 -0.02 -0.30 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 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