Gaussian 09 GINC-KIMIK2072 CBGUSER 000042772 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6920.inp" -scrdir="/scratch/" chk=000042772.chk nprocshared=4 mem=3GB #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 000042772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 2 3 5 4 7 6 8 6 11 9 10 14 12 15 13 16 12 17 13 18 19 20 21 22 23 1.3702 1.3692 1.3948 1.464 1.3833 1.4562 1.3822 1.3476 1.4812 1.408 1.4085 1.0776 1.4068 1.0851 1.4063 1.0849 1.4107 1.0868 1.4113 1.0867 1.0947 1.0951 1.0948 1.0873 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 6 1 1 9 3 3 4 2 2 12 3 3 13 5 5 12 5 5 13 4 4 4 19 19 20 7 7 9 8 8 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 3 5 5 4 7 7 6 8 8 6 11 11 9 10 10 4 14 14 12 15 15 13 16 16 12 17 17 13 18 18 19 20 21 20 21 21 9 22 22 10 23 23 109.6635 125.2851 125.0514 107.2396 119.0291 133.7313 107.5364 119.3793 133.0843 107.688 123.5931 128.7189 115.756 115.7838 128.4602 107.8725 124.6557 127.4718 118.5151 121.4034 120.0815 118.3534 121.3671 120.2795 120.0188 120.4908 119.4904 120.0486 120.4731 119.4783 110.7191 111.295 110.7119 107.7529 108.4865 107.7513 121.396 119.3471 119.257 121.3835 119.3681 119.2484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 6 6 2 2 11 11 2 2 2 6 6 6 1 1 10 10 1 1 9 9 2 2 15 15 3 3 16 16 5 5 17 17 5 5 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4638 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.02D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01014 0.01511 0.01802 0.01882 0.01956 0.01963 0.01976 0.01977 0.01983 0.01987 0.02001 0.02063 0.02114 0.02167 0.02171 0.02199 0.02289 0.02360 0.07258 0.07363 0.12089 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16105 0.21376 0.22067 0.22315 0.23341 0.24152 0.24492 0.24930 0.25014 0.33704 0.34266 0.34274 0.34337 0.34547 0.34829 0.35123 0.35152 0.35189 0.35227 0.35396 0.35435 0.36340 0.37850 0.40753 0.41582 0.42025 0.42612 0.44280 0.45393 0.45898 0.47407 0.48626 0.48898 0.55292 RFO step: Lambda=-1.21309641D-06. 1 2 0.00063986 0.00000033 0.00000023 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 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.70224 2.70612 2.66676 2.82136 2.64623 2.79998 2.64566 2.62852 2.84405 2.72182 2.72451 2.06449 2.72213 2.07202 2.72483 2.07138 2.65570 2.07244 2.65365 2.07223 2.09339 2.08453 2.09339 2.07174 2.07184 1.91962 2.18109 2.18248 1.85964 2.05979 2.36375 1.85142 2.05613 2.37564 1.88325 2.17163 2.22830 2.02540 2.02700 2.23079 1.91084 2.18454 2.18780 2.06932 2.12960 2.08427 2.07102 2.12821 2.08395 2.09248 2.09702 2.09368 2.08920 2.09828 2.09571 1.94251 1.94706 1.94251 1.88244 1.86327 1.88245 2.13829 2.06788 2.07701 2.14055 2.06599 2.07665 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00001 0.00001 3.14158 3.14158 -0.00003 -0.00002 3.14159 -3.14159 0.00002 0.00000 -3.14158 3.14158 0.00000 -1.03813 3.14154 1.03801 2.10347 -0.00004 -2.10356 0.00001 3.14159 -3.14157 0.00001 0.00002 -3.14159 -3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00003 -3.14158 -3.14158 -0.00001 -0.00002 3.14158 3.14159 0.00000 -0.00003 3.14158 3.14158 0.00001 -0.00027 -0.00015 -0.00010 -0.00029 0.00002 -0.00025 -0.00007 0.00005 -0.00004 -0.00007 -0.00005 -0.00005 0.00003 -0.00004 0.00005 -0.00003 0.00010 -0.00003 0.00012 -0.00004 -0.00009 -0.00003 -0.00008 -0.00007 -0.00008 -0.00004 0.00001 0.00003 0.00007 -0.00004 -0.00003 0.00008 -0.00005 -0.00002 -0.00001 0.00020 -0.00019 0.00012 0.00010 -0.00022 -0.00010 0.00011 -0.00001 0.00011 -0.00002 -0.00009 0.00010 -0.00001 -0.00010 -0.00007 -0.00001 0.00009 -0.00008 -0.00003 0.00011 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00012 0.00002 0.00010 -0.00010 -0.00002 0.00012 0.00000 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 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00039 -0.00036 -0.00024 -0.00013 -0.00029 -0.00012 -0.00009 -0.00001 0.00014 0.00019 -0.00001 0.00013 -0.00001 0.00015 -0.00001 -0.00019 -0.00003 -0.00023 -0.00003 0.00002 -0.00007 0.00002 0.00001 0.00001 -0.00009 0.00001 0.00007 -0.00005 -0.00010 0.00015 -0.00011 -0.00023 0.00034 0.00008 0.00027 -0.00035 0.00008 0.00010 -0.00018 0.00017 0.00029 -0.00046 0.00005 0.00018 -0.00023 0.00013 0.00019 -0.00032 -0.00006 -0.00022 0.00027 -0.00011 -0.00017 0.00028 0.00004 -0.00006 0.00004 0.00008 -0.00018 0.00008 0.00001 -0.00030 0.00029 0.00003 -0.00035 0.00031 0.00000 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 0.00008 0.00000 -0.00009 0.00009 0.00000 -0.00008 0.00000 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 -0.00074 -0.00051 -0.00010 -0.00066 0.00010 -0.00049 -0.00010 0.00022 -0.00011 -0.00018 -0.00018 -0.00011 0.00008 -0.00010 0.00011 -0.00005 0.00035 -0.00004 0.00042 -0.00008 -0.00025 -0.00003 -0.00024 -0.00021 -0.00023 -0.00017 0.00003 0.00013 0.00024 -0.00025 0.00001 0.00036 -0.00027 -0.00009 0.00000 0.00067 -0.00067 0.00041 0.00029 -0.00071 -0.00043 0.00043 0.00000 0.00048 -0.00013 -0.00035 0.00041 -0.00004 -0.00037 -0.00026 -0.00007 0.00033 -0.00026 -0.00018 0.00044 0.00019 -0.00037 0.00019 -0.00024 0.00047 -0.00024 -0.00041 0.00010 0.00032 -0.00030 -0.00014 0.00044 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00041 0.00001 0.00044 -0.00042 0.00000 0.00042 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00046 -0.00012 -0.00047 -0.00090 -0.00004 -0.00077 -0.00022 0.00013 -0.00011 -0.00004 0.00001 -0.00012 0.00020 -0.00011 0.00026 -0.00006 0.00016 -0.00007 0.00019 -0.00010 -0.00023 -0.00010 -0.00022 -0.00020 -0.00022 -0.00025 0.00005 0.00021 0.00019 -0.00035 0.00017 0.00025 -0.00050 0.00025 0.00008 0.00094 -0.00102 0.00050 0.00039 -0.00089 -0.00026 0.00072 -0.00046 0.00053 0.00005 -0.00058 0.00054 0.00015 -0.00069 -0.00031 -0.00029 0.00060 -0.00037 -0.00035 0.00072 0.00023 -0.00043 0.00022 -0.00015 0.00030 -0.00015 -0.00041 -0.00020 0.00061 -0.00027 -0.00048 0.00075 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00032 0.00001 0.00035 -0.00033 0.00000 0.00034 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 2.70178 2.70600 2.66630 2.82046 2.64619 2.79920 2.64544 2.62865 2.84393 2.72178 2.72452 2.06437 2.72233 2.07191 2.72509 2.07132 2.65586 2.07237 2.65384 2.07213 2.09317 2.08443 2.09316 2.07154 2.07162 1.91937 2.18113 2.18269 1.85983 2.05944 2.36391 1.85166 2.05563 2.37589 1.88334 2.17257 2.22728 2.02590 2.02739 2.22990 1.91058 2.18526 2.18735 2.06985 2.12965 2.08369 2.07156 2.12837 2.08326 2.09217 2.09673 2.09428 2.08883 2.09792 2.09643 1.94274 1.94663 1.94274 1.88229 1.86357 1.88229 2.13789 2.06768 2.07762 2.14028 2.06550 2.07740 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -1.03846 3.14155 1.03836 2.10314 -0.00004 -2.10323 0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00002 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000071 0.002561 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207890e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 2 3 5 4 7 6 8 6 11 9 10 14 12 15 13 16 12 17 13 18 19 20 21 22 23 1.43 1.432 1.4112 1.493 1.4003 1.4817 1.4 1.391 1.505 1.4403 1.4417 1.0925 1.4405 1.0965 1.4419 1.0961 1.4053 1.0967 1.4043 1.0966 1.1078 1.1031 1.1078 1.0963 1.0964 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001 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 2 2 3 1 1 4 1 1 6 2 2 6 1 1 9 3 3 4 2 2 12 3 3 13 5 5 12 5 5 13 4 4 4 19 19 20 7 7 9 8 8 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 3 5 5 4 7 7 6 8 8 6 11 11 9 10 10 4 14 14 12 15 15 13 16 16 12 17 17 13 18 18 19 20 21 20 21 21 9 22 22 10 23 23 109.9863 124.967 125.0467 106.5498 118.0174 135.4328 106.0783 117.8073 136.1144 107.9024 124.4254 127.6722 116.0468 116.1385 127.8147 109.4832 125.165 125.3519 118.5631 122.0173 119.4196 118.6608 121.9377 119.4015 119.8905 120.1505 119.959 119.7022 120.2224 120.0754 111.2975 111.5583 111.2979 107.8561 106.7577 107.8564 122.5153 118.481 119.0038 122.6444 118.3723 118.9833 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 6 6 2 2 11 11 2 2 2 6 6 6 1 1 10 10 1 1 9 9 2 2 15 15 3 3 16 16 5 5 17 17 5 5 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 4 7 4 7 6 8 6 8 9 10 9 10 6 11 6 11 12 15 12 15 4 14 4 14 13 16 13 16 3 14 3 14 19 20 21 19 20 21 12 17 12 17 13 18 13 18 9 22 9 22 10 23 10 23 7 22 7 22 8 23 8 0.0004 179.9998 -179.9998 -0.0004 -0.0005 -179.9995 179.9998 0.0007 0.0001 179.9996 -180.0002 -0.0007 -0.0002 -179.9995 -179.9994 0.0012 0.0 180.0005 -180.0008 -0.0003 0.0003 179.9994 179.9992 -0.0018 -0.0011 179.9999 -179.9998 0.0012 -0.0001 -179.9992 179.9992 0.0001 -59.4807 179.9969 59.4738 120.5201 -0.0023 -120.5254 0.0007 -180.0001 180.0013 0.0005 0.0011 -179.9998 180.0005 -0.0004 0.0008 180.0003 180.0003 -0.0002 0.0016 180.0005 180.0006 -0.0004 -0.0012 -180.0006 -180.0004 0.0002 -0.0016 -180.0005 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370190 0.000000 1.369237 2.239383 0.000000 2.282492 1.464013 2.267433 0.000000 1.394768 2.455743 2.452304 3.639513 0.000000 2.279685 2.271201 1.456220 1.347636 3.634528 0.000000 2.372868 1.383319 3.536327 2.618559 2.848017 3.636168 0.000000 2.375315 3.537726 1.382175 3.629303 2.849036 2.603978 4.732814 0.000000 2.373720 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17410 0.81351 0.75104 0.38548 0.94953 0.94899 0.82361 0.09384 0.11556 0.22058 1.17426 0.81366 0.75877 0.38452 0.93788 0.93814 0.78036 -0.15719 -0.09162 0.20442 1.17427 0.81368 0.76239 0.33696 0.93558 0.94376 0.77551 -0.13350 -0.25242 0.20100 1.17434 0.81386 0.75691 0.33743 0.91999 0.91328 0.77446 -0.11838 -0.15169 0.21764 1.17426 0.81379 0.76094 0.35813 0.94233 0.93894 0.77664 -0.25046 -0.22090 0.19236 1.17430 0.81397 0.74541 0.56494 0.90082 0.95491 0.79610 0.20507 0.23928 0.25945 1.17435 0.81396 0.75419 0.55532 0.94776 0.93997 0.74466 0.20042 0.03923 0.24090 1.17435 0.81398 0.75411 0.55343 0.93321 0.95376 0.74618 0.06374 0.22416 0.24049 1.17437 0.81400 0.75423 0.55093 0.93555 0.93165 0.74915 0.19656 0.09186 0.24809 1.17437 0.81401 0.75353 0.54692 0.93625 0.92800 0.75434 0.12418 0.16429 0.25116 1.17413 0.81430 0.72388 0.70809 0.89210 0.94167 0.92927 0.16280 0.26952 0.21557 1.17439 0.81412 0.75536 0.50843 0.91434 0.94267 0.76029 -0.04126 0.15172 0.25056 1.17439 0.81413 0.75612 0.50655 0.93810 0.91958 0.75828 0.11881 -0.00640 0.24987 0.52130 0.21441 0.52122 0.23015 0.52108 0.22606 0.51966 0.23606 0.51971 0.23719 0.51229 0.25631 0.51409 0.24933 0.51224 0.25643 0.51970 0.25283 0.51979 0.25241 0.1851 -0.3370 0.0005 0.3845 -64.6906 -65.6255 -80.6826 -0.6634 0.0008 0.0003 5.6423 4.7074 -10.3497 -0.6634 0.0008 0.0003 -17.2912 -2.7604 -0.0048 -6.7844 -1.6947 0.0011 0.7296 -0.1153 0.0001 0.0025 -1498.0688 -1024.9246 -96.2923 -14.8309 0.0062 -12.7055 -0.0035 0.0059 -0.0048 -415.1771 -302.0152 -235.1791 0.0007 0.0007 -2.1472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.429966 0.000000 1.432016 2.344203 0.000000 2.343099 1.492998 2.346256 0.000000 1.411191 2.519774 2.522509 3.713833 0.000000 2.328373 2.332494 1.481684 1.390952 3.699797 0.000000 2.426302 1.400324 3.648104 2.677474 2.897612 3.719517 0.000000 2.425132 3.645903 1.400024 3.733183 2.896685 2.673124 4.837532 0.000000 2.418890 2.865772 3.781134 4.320705 1.440326 4.706206 2.495251 4.329083 0.000000 2.421309 3.780871 2.871259 4.724054 1.441749 4.312339 4.331654 2.497102 2.588345 0.000000 3.793699 2.652292 3.816505 1.505005 5.106851 2.599713 3.351459 5.176367 5.488207 6.203294 0.000000 2.760772 2.442297 4.183662 3.910111 2.463118 4.693307 1.440488 5.084623 1.405338 3.834780 4.768228 0.000000 2.759636 4.180767 2.444512 4.708556 2.461075 3.903507 5.084224 1.441917 3.831771 1.404252 6.209327 4.914551 0.000000 3.381754 3.391832 2.292038 2.210592 4.711918 1.092481 4.756271 3.120873 5.782603 5.155351 2.958102 5.780477 4.509443 0.000000 3.441719 2.188884 4.532520 3.047582 3.993367 4.310821 1.096466 5.805181 3.472388 5.428120 3.207560 2.197475 6.151899 5.251200 0.000000 3.440575 4.530981 2.187502 4.323331 3.992063 3.049300 5.805313 1.096128 5.425211 3.473098 5.648715 6.152105 2.198287 3.113108 6.718100 0.000000 3.424597 3.962129 4.707109 5.415474 2.205456 5.744408 3.482054 5.039735 1.096689 2.881430 6.577288 2.171867 4.265321 6.806299 4.363785 6.121322 0.000000 3.426942 4.706589 3.967508 5.761839 2.207426 5.406828 5.042183 3.484329 2.883087 1.096578 7.220032 4.268718 2.172047 6.249154 6.124207 4.364923 2.744923 0.000000 4.215917 2.976768 4.414761 2.168710 5.428927 3.321895 3.378656 5.776743 5.639928 6.602259 1.107776 4.783239 6.722640 3.723644 3.037166 6.302548 6.697336 7.572975 0.000000 4.499191 3.561262 4.186020 2.168381 5.881424 2.761422 4.416861 5.434054 6.427018 6.834237 1.103085 5.811356 6.630526 2.686042 4.310245 5.701141 7.523241 7.894781 1.786994 0.000000 4.215896 2.976728 4.414768 2.168712 5.428896 3.321924 3.378589 5.776759 5.639876 6.602243 1.107772 4.783177 6.722640 3.723690 3.037086 6.302579 6.697282 7.572955 1.778194 1.786994 0.000000 3.857085 3.426847 5.278895 4.836976 3.452630 5.730708 2.187025 6.165874 2.161238 4.739044 5.500695 1.096316 5.912730 6.808694 2.501885 7.239517 2.484585 5.004128 5.395683 6.584034 5.395614 0.000000 3.856000 5.275997 3.427825 5.745290 3.451388 4.831350 6.165792 2.187148 4.737358 2.160087 7.236026 5.913554 1.096371 5.297596 7.239586 2.501049 5.002296 2.485062 7.764977 7.588248 7.764981 6.870063 0.000000 1.2427178 0.8818105 0.5174878 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4621 LenP2D= 16498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.37D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -500.480433500336 -500.553403985092 -0.072970484755 -500.649405734264 -0.096001749173 -500.648186952428 0.001218781837 -500.680230616590 -0.032043664162 -500.681174321562 -0.000943704972 -500.681260565727 -0.000086244165 -500.681276539301 -0.000015973574 -500.681278236189 -0.000001696888 -500.681319786432 -0.000041550243 -500.681319916975 -0.000000130542 -500.681319951924 -0.000000034949 -500.681319986448 -0.000000034525 -500.681320001890 -0.000000015442 -500.681320002144 -0.000000000254 -500.681320002166 -0.000000000023 -500.681320002172 -0.000000000006 -500.681320002 17 4.991258534187e+02 -2.586849033821e+03 8.749148621242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28289380e-02 -1.32592814e-01 1.95777297e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028633729 -0.023040538 0.000019900 0.038198288 -0.018109774 -0.000025692 -0.008291494 0.049593496 -0.000011642 0.027367362 -0.016598780 0.000031401 0.001958780 0.001420240 -0.000009018 -0.013035550 0.027125532 -0.000003656 0.015682338 0.000034694 0.000021941 0.003400266 0.014115149 -0.000001883 0.007276576 -0.022046212 0.000006021 -0.020872025 0.013552066 -0.000021712 0.004699544 0.005391175 -0.000091606 -0.019899562 -0.008725701 -0.000011268 -0.014488209 -0.018799543 0.000019525 0.003882978 0.009070729 0.000001620 0.007177803 -0.003311836 -0.000004735 -0.001247022 0.007576365 -0.000000696 -0.005042396 -0.004666428 0.000002164 -0.005822189 -0.003704015 0.000005709 0.004903964 -0.004822543 0.004962133 0.002960922 0.004696386 -0.000000086 0.004886640 -0.004779804 -0.004887496 0.000434821 -0.005742331 0.000000387 -0.005498106 0.001771671 -0.000001312 0.049593496 0.012544021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.696530934390 -500.696571045265 -0.000040110875 -500.696567725288 0.000003319976 -500.696572695857 -0.000004970569 -500.696572769807 -0.000000073950 -500.696572803221 -0.000000033415 -500.696572806722 -0.000000003500 -500.696572807055 -0.000000000334 -500.696572807076 -0.000000000021 -500.696572807076 0.000000000000 -500.696572807 10 4.980447338950e+02 -2.557550600482e+03 8.609042473044e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -9.915007 -9.914282 -9.912642 -9.912466 -9.912085 -9.910730 -9.910186 -9.909387 -9.907505 -9.907073 -9.896647 -9.893002 -9.889073 -0.810815 -0.750288 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1.527794 1.427376 1.810561 2.140974 1.999082 1.693361 1.418904 1.819065 1.489206 2.274525 2.128298 1.497715 2.535621 2.000946 1.542441 2.183000 1.511414 2.072404 1.516888 2.338924 1.542972 1.987175 1.985515 2.615636 2.837954 2.671429 3.152913 2.226753 2.564459 2.455866 2.820679 2.587241 2.201218 2.373788 2.658940 2.725725 2.985247 2.954331 2.901206 2.953022 2.938866 2.918176 3.003528 2.521218 2.794658 2.671510 2.625040 2.549732 2.942210 2.763441 2.975952 3.019049 2.666035 2.548085 2.852283 2.863004 2.916815 57.413587 57.408281 57.408734 57.406056 57.406775 57.404884 57.392027 57.407600 57.405327 57.392296 57.393120 57.385822 57.388462 4.980447338950D+02 PT518.799S 2017-05-12T08:30:29.000+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 C C C C C C C C C C C C C H H H H H H H H H H -0.276230 0.256803 0.442778 0.362156 0.513966 -0.654246 -0.410763 -0.457404 -0.446390 -0.447033 -0.831325 -0.230616 -0.229435 0.264293 0.248631 0.252861 0.244273 0.243100 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17423 0.81363 0.74445 0.49495 0.92482 0.92106 0.80444 0.06819 0.10726 0.23176 1.17436 0.81375 0.75499 0.44737 0.91284 0.92395 0.77014 -0.15382 -0.10393 0.21301 1.17436 0.81378 0.75924 0.39500 0.92168 0.91816 0.76578 -0.13715 -0.22972 0.20956 1.17443 0.81395 0.75543 0.38960 0.90478 0.89271 0.76309 -0.11553 -0.14439 0.22442 1.17433 0.81384 0.75696 0.41935 0.92610 0.92270 0.76972 -0.26194 -0.23249 0.20152 1.17438 0.81404 0.74577 0.58447 0.88179 0.93968 0.78588 0.19211 0.23059 0.27002 1.17440 0.81401 0.75260 0.58015 0.93515 0.92495 0.74108 0.19868 0.04163 0.24762 1.17440 0.81404 0.75252 0.57630 0.91542 0.94245 0.74308 0.05434 0.21884 0.24739 1.17441 0.81402 0.75407 0.55851 0.93273 0.91861 0.74787 0.18222 0.09467 0.25111 1.17440 0.81403 0.75354 0.55506 0.92400 0.92498 0.75237 0.12473 0.15115 0.25358 1.17417 0.81432 0.72170 0.72583 0.87811 0.93651 0.92286 0.16242 0.26855 0.21884 1.17442 0.81415 0.75520 0.51458 0.90774 0.93341 0.75850 -0.04411 0.14931 0.25337 1.17442 0.81416 0.75577 0.51385 0.92587 0.91575 0.75682 0.11743 -0.01025 0.25265 0.51463 0.22968 0.51563 0.24226 0.51566 0.23712 0.51490 0.24716 0.51488 0.24758 0.50697 0.26295 0.51056 0.25371 0.50697 0.26295 0.51581 0.26385 0.51585 0.26389 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 C C C C C C C C C C C C C H H H H H H H H H H -0.284794 0.247331 0.409295 0.341502 0.509917 -0.618721 -0.410264 -0.438795 -0.428224 -0.427835 -0.823314 -0.216577 -0.216495 0.255689 0.242103 0.247214 0.237940 0.237541 0.230079 0.235736 0.230080 0.220341 0.220253 0.00000 1.01426885e-01 -1.32073730e-01 2.09845664e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2578 -0.3357 0.0000 0.4233 -63.7005 -65.3827 -81.7018 -0.5045 0.0003 0.0001 6.5612 4.8790 -11.4402 -0.5045 0.0003 0.0001 -14.8788 -3.4391 -0.0146 -6.6495 -1.4257 -0.0041 0.8724 -0.3424 -0.0041 -0.0003 -1546.1922 -1061.1657 -98.6572 -16.9060 -0.0117 -16.0607 -0.0064 -0.0147 -0.0097 -429.4743 -316.9520 -245.4198 -0.0021 -0.0041 -3.5483 0 -500.6965728 8.794E-9 1.312E-4 4.8780836,3.6273918,-8.5054754,-0.3751182,0.0002515,0.0001074 C01 [X(C13H10)] 0.1014269 -0.1320737 0.0000021 @ 0.000067831 -0.000042315 -0.000001406 -0.000114209 0.000470314 0.000000882 0.000315297 -0.000084890 0.000002630 -0.000082891 -0.000507567 -0.000001597 0.000259144 0.000152907 0.000000949 -0.000267176 0.000190610 -0.000001087 -0.000055878 0.000100635 0.000000881 0.000177348 -0.000099874 -0.000002405 -0.000232327 0.000035586 0.000001597 -0.000061466 -0.000237153 -0.000002370 0.000031432 -0.000032122 0.000002571 0.000122657 -0.000248106 -0.000001590 -0.000220050 0.000146654 0.000002337 0.000037412 -0.000066488 0.000000365 -0.000048056 -0.000012654 -0.000000056 -0.000041764 -0.000031326 0.000000156 -0.000012003 0.000053328 0.000000009 0.000066144 -0.000034573 -0.000000050 -0.000024058 0.000082057 -0.000050121 -0.000024341 -0.000022507 -0.000000034 -0.000023784 0.000081363 0.000048407 0.000028588 0.000081352 -0.000000147 0.000102150 0.000024768 0.000000079 156.13909999999998 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000042772 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9819.inp" -scrdir="/scratch/" chk=000042772-Freq.chk nprocshared=8 mem=31GB #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 000042772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000492 0.000129 0.002734 0.001067 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.564311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.9050380498 150 352 150 44 44 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 23 23 23 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 0 156.13909999999998 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.429967 0.000000 1.432016 2.344203 0.000000 2.343100 1.492998 2.346256 0.000000 1.411191 2.519775 2.522508 3.713834 0.000000 2.328374 2.332494 1.481685 1.390952 3.699797 0.000000 2.426302 1.400324 3.648104 2.677474 2.897613 3.719517 0.000000 2.425132 3.645904 1.400024 3.733184 2.896684 2.673124 4.837533 0.000000 2.418889 2.865772 3.781133 4.320705 1.440326 4.706206 2.495250 4.329083 0.000000 2.421308 3.780872 2.871258 4.724054 1.441748 4.312339 4.331654 2.497101 2.588345 0.000000 3.793700 2.652292 3.816505 1.505005 5.106851 2.599713 3.351460 5.176367 5.488206 6.203294 0.000000 2.760772 2.442297 4.183662 3.910111 2.463119 4.693307 1.440488 5.084623 1.405337 3.834780 4.768229 0.000000 2.759636 4.180767 2.444512 4.708556 2.461075 3.903507 5.084224 1.441916 3.831771 1.404252 6.209327 4.914552 0.000000 3.381755 3.391832 2.292039 2.210593 4.711918 1.092481 4.756271 3.120873 5.782603 5.155351 2.958103 5.780477 4.509443 0.000000 3.441719 2.188884 4.532520 3.047582 3.993367 4.310821 1.096466 5.805181 3.472388 5.428120 3.207560 2.197475 6.151899 5.251201 0.000000 3.440575 4.530982 2.187502 4.323331 3.992063 3.049300 5.805313 1.096129 5.425211 3.473098 5.648716 6.152105 2.198287 3.113108 6.718100 0.000000 3.424598 3.962129 4.707110 5.415475 2.205457 5.744409 3.482054 5.039736 1.096690 2.881430 6.577288 2.171868 4.265322 6.806299 4.363785 6.121323 0.000000 3.426942 4.706590 3.967508 5.761840 2.207426 5.406828 5.042184 3.484329 2.883088 1.096579 7.220032 4.268718 2.172047 6.249154 6.124208 4.364924 2.744923 0.000000 4.215917 2.976768 4.414761 2.168710 5.428928 3.321895 3.378657 5.776743 5.639928 6.602259 1.107776 4.783240 6.722640 3.723644 3.037167 6.302549 6.697337 7.572976 0.000000 4.499192 3.561262 4.186020 2.168381 5.881424 2.761422 4.416862 5.434054 6.427017 6.834237 1.103086 5.811356 6.630526 2.686041 4.310246 5.701141 7.523242 7.894782 1.786993 0.000000 4.215895 2.976727 4.414768 2.168711 5.428896 3.321923 3.378589 5.776759 5.639875 6.602242 1.107772 4.783177 6.722639 3.723690 3.037086 6.302578 6.697282 7.572954 1.778193 1.786993 0.000000 3.857085 3.426846 5.278895 4.836976 3.452630 5.730708 2.187024 6.165874 2.161238 4.739044 5.500695 1.096316 5.912730 6.808694 2.501885 7.239517 2.484585 5.004128 5.395683 6.584033 5.395614 0.000000 3.855999 5.275997 3.427825 5.745290 3.451387 4.831350 6.165792 2.187147 4.737357 2.160087 7.236026 5.913553 1.096371 5.297597 7.239586 2.501049 5.002296 2.485062 7.764977 7.588248 7.764981 6.870062 0.000000 C13H10 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 0 156.13909999999998 AuxInfo=1/0/N:11,13,12,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s3;s5;s5;s4;s7s9;s8s10;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2427178 0.8818105 0.5174878 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= 4851 NPrTT= 25056 LenC2= 4621 LenP2D= 16498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.37D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -500.523586280207 -500.587382932165 -0.063796651958 -500.684747482810 -0.097364550645 -500.681625569350 0.003121913460 -500.695781524373 -0.014155955023 -500.696415850060 -0.000634325686 -500.696461471989 -0.000045621930 -500.696468272835 -0.000006800845 -500.696574379285 -0.000106106450 -500.696573231752 0.000001147533 -500.696574751809 -0.000001520057 -500.696574738803 0.000000013006 -500.696574758235 -0.000000019432 -500.696574758934 -0.000000000699 -500.696574758966 -0.000000000031 -500.696574758981 -0.000000000015 -500.696574758986 -0.000000000005 -500.696574759 17 4.980447444113e+02 -2.557550658086e+03 8.609043008655e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 4160749568 MDV= 4096527650 LenX= 4096527650 LenY= 4096504709 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861765. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.48D-15 1.39D-09 XBig12= 6.08D+02 1.36D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.48D-15 1.39D-09 XBig12= 1.71D+02 2.13D+00. 69 vectors produced by pass 2 Test12= 6.48D-15 1.39D-09 XBig12= 1.20D+00 1.18D-01. 69 vectors produced by pass 3 Test12= 6.48D-15 1.39D-09 XBig12= 2.83D-04 1.82D-03. 52 vectors produced by pass 4 Test12= 6.48D-15 1.39D-09 XBig12= 3.01D-08 2.12D-05. 8 vectors produced by pass 5 Test12= 6.48D-15 1.39D-09 XBig12= 4.05D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 6.48D-15 1.39D-09 XBig12= 1.97D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.715 -10.479 175.040 -0.002 -0.001 58.092 414.865 -46.899 423.057 -0.006 -0.004 88.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT686.300S 2017-05-12T08:31:58.000+02:00 -9.91500 -9.91428 -9.91265 -9.91247 -9.91208 -9.91073 -9.91019 -9.90939 -9.90751 -9.90707 -9.89664 -9.89300 -9.88907 -0.81082 -0.75029 -0.74509 -0.67770 -0.67255 -0.65361 -0.61668 -0.57227 -0.54967 -0.51961 -0.49724 -0.46011 -0.44779 -0.42100 -0.40587 -0.39992 -0.37575 -0.37000 -0.36634 -0.35461 -0.34979 -0.34780 -0.32581 -0.31472 -0.29326 -0.28979 -0.28557 -0.28271 -0.22331 -0.20585 -0.18545 -0.09701 -0.03886 0.00408 0.00703 0.07519 0.08507 0.10522 0.11004 0.11917 0.12693 0.13204 0.13899 0.14244 0.14577 0.15720 0.17806 0.18295 0.18464 0.19866 0.20557 0.21486 0.23739 0.24732 0.24814 0.25468 0.26821 0.27372 0.27590 0.29688 0.31238 0.31884 0.32186 0.33089 0.34084 0.34280 0.34870 0.35264 0.35822 0.36447 0.38090 0.38379 0.39322 0.39969 0.40482 0.41112 0.42113 0.42974 0.43054 0.43994 0.44684 0.46748 0.49026 0.51095 0.51364 0.52173 0.54967 0.58048 0.58390 0.59338 0.61557 0.63057 0.63771 0.64079 0.66589 0.68556 0.71519 0.75178 0.78551 0.80337 0.83299 0.88601 0.91359 0.91668 0.95203 0.96528 0.99192 1.00000 1.00702 1.02046 1.06531 1.07783 1.10373 1.13195 1.15900 1.17590 1.19404 1.23560 1.24210 1.25725 1.29310 1.35098 1.42429 1.44761 22.25862 22.48720 22.51527 22.58766 22.60130 22.61217 22.63116 22.66649 22.70432 22.72753 22.74459 22.78156 22.83157 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 C C C C C C C C C C C C C H H H H H H H H H H -0.285043 0.247320 0.409403 0.341507 0.509958 -0.618753 -0.410232 -0.438748 -0.428217 -0.427796 -0.823311 -0.216597 -0.216499 0.255694 0.242098 0.247208 0.237935 0.237547 0.230089 0.235742 0.230089 0.220345 0.220259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C -0.285043 0.247320 0.409403 0.341507 0.509958 -0.363059 -0.168135 -0.191540 -0.190282 -0.190249 -0.127390 0.003748 0.003760 0.00000 -9.49450800e-02 1.36769652e-01 2.92055352e-06 1.85715424e+02 -1.04788166e+01 1.75040298e+02 -2.34844994e-03 -1.44159079e-03 5.80924138e+01 -7.7847 -0.0009 -0.0006 0.0003 5.1463 6.1779 123.0945 141.7211 169.5586 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 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 123.0922 141.7176 169.5574 215.6485 223.4655 296.6214 397.8787 403.9448 455.5757 486.2585 517.4337 533.6764 576.9859 585.0558 628.0823 662.2827 675.7095 768.0998 776.5142 780.7474 797.6019 822.8591 863.0363 916.8860 926.9370 951.0850 976.8304 984.9878 998.0175 1020.8090 1039.5574 1041.2415 1072.6003 1150.9444 1169.9248 1191.5647 1204.2098 1233.2350 1265.4714 1312.6690 1366.5034 1396.2732 1404.0058 1412.0050 1463.1407 1464.1002 1470.1498 1472.5870 1482.5683 1558.2455 1600.4523 1627.4988 1628.0628 2964.4314 3034.2860 3083.2231 3120.2924 3121.1740 3132.1684 3134.6396 3152.8952 3154.4265 3179.9934 2.1445 1.3187 3.5395 3.6201 2.8353 3.4567 4.4614 3.7647 3.1719 6.2125 3.7721 5.6246 5.8557 3.0747 3.5453 5.7889 2.7064 1.3015 1.9235 4.3316 5.1908 1.5555 2.0359 1.4023 1.4688 4.0775 1.3572 1.3748 1.6798 2.7624 1.9131 1.5402 2.8590 1.6077 1.2361 1.3249 1.5795 1.7623 2.4187 3.1709 2.9230 1.3715 2.7680 1.8647 1.7279 1.0454 7.4419 1.7360 3.9282 5.1514 6.9649 7.8642 7.6141 1.0380 1.0967 1.0975 1.0859 1.0858 1.0920 1.0922 1.0985 1.0980 1.0962 0.0191 0.0156 0.0600 0.0992 0.0834 0.1792 0.4161 0.3619 0.3879 0.8655 0.5950 0.9438 1.1486 0.6201 0.8240 1.4960 0.7281 0.4524 0.6833 1.5557 1.9456 0.6206 0.8934 0.6946 0.7436 2.1731 0.7630 0.7859 0.9858 1.6960 1.2181 0.9838 1.9379 1.2547 0.9968 1.1083 1.3495 1.5792 2.2821 3.2191 3.2159 1.5754 3.2148 2.1904 2.1794 1.3203 9.4767 2.2180 5.0872 7.3697 10.5111 12.2729 11.8907 5.3745 5.9492 6.1468 6.2290 6.2320 6.3120 6.3232 6.4339 6.4374 6.5310 4.1658 1.9145 4.3975 1.7461 0.5922 1.0091 1.2127 0.3516 0.0520 1.5545 0.5854 3.5258 0.4270 0.3754 6.2753 0.5429 1.6867 0.7431 74.8223 1.3558 0.0119 12.5547 75.1690 0.8712 1.6858 0.6254 0.0951 3.2418 7.7909 1.8648 6.8027 5.6180 5.4446 0.1412 1.4661 2.1996 1.5393 8.3553 1.4009 17.9074 1.5710 8.3783 0.3366 0.8479 7.7526 14.9994 40.0974 22.0796 27.0791 10.6926 0.3330 2.8301 1.8792 37.1816 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