Gaussian 09 GINC-KIMIK2020 CBGUSER 000138391 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30719.inp" -scrdir="/scratch/" chk=000138391.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 2 3 6 10 4 7 11 5 8 12 5 9 13 14 15 7 16 17 9 18 19 1.5641 1.5496 1.5174 1.0972 1.5496 1.5173 1.0973 1.5336 1.5149 1.0903 1.5336 1.5148 1.0904 1.0942 1.0981 1.3476 1.0851 1.085 1.3436 1.0781 1.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 8 2 2 2 5 5 9 3 3 3 4 4 14 1 1 7 2 2 6 3 3 9 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 10 6 10 10 4 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 4 14 15 14 15 15 7 16 16 6 17 17 9 18 18 8 19 19 102.4971 85.9076 115.5975 119.4932 114.132 115.0658 102.4964 85.9104 115.5924 119.4839 114.1409 115.0665 103.765 105.1785 116.113 98.3492 115.7016 115.5417 103.7683 105.1763 116.1143 98.359 115.6949 115.5381 93.5353 113.9072 113.4165 113.9115 113.4126 108.2609 94.0867 132.5394 133.3738 94.0953 132.5392 133.3655 107.1113 126.2567 126.5868 107.0988 126.2641 126.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 3 6 6 6 10 10 10 2 2 2 6 6 6 10 10 10 2 2 3 3 10 10 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 1 1 1 8 8 8 12 12 12 1 1 5 5 12 12 2 2 2 9 9 9 13 13 13 2 2 5 5 13 13 1 1 16 16 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 9 9 9 9 4 7 11 4 7 11 4 7 11 5 8 12 5 8 12 5 8 12 7 16 7 16 7 16 5 9 13 5 9 13 5 9 13 6 17 6 17 6 17 4 14 15 4 14 15 4 14 15 9 18 9 18 9 18 3 14 15 3 14 15 3 14 15 8 19 8 19 8 19 2 17 2 17 4 19 4 19 -0.0097 -119.3216 124.7842 119.3111 -0.0007 -115.895 -124.796 115.8922 -0.0021 34.6589 -68.1302 162.7815 -57.7129 -160.502 70.4097 160.4057 57.6165 -71.4718 0.0008 -179.9627 102.0512 -77.9122 -116.4048 63.6318 -34.642 68.1581 -162.7594 57.7304 160.5305 -70.3869 -160.3872 -57.5871 71.4955 0.0008 179.9582 -102.05 77.9074 116.4022 -63.6404 -54.139 63.9989 -171.5644 53.8244 171.9624 -63.601 177.485 -64.3771 60.0596 71.4514 -106.2251 -35.3465 146.977 -159.1219 23.2016 54.1332 -64.0012 171.5619 -53.8316 -171.966 63.597 -177.491 64.3746 -60.0623 -71.4573 106.2253 35.3468 -146.9706 159.1189 -23.1986 -0.0008 -179.9577 179.9621 0.0053 0.0 -177.6727 177.6666 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2754 LenP2D= 10500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.01113 0.01156 0.01530 0.01666 0.01849 0.01851 0.02587 0.02587 0.03151 0.04066 0.04075 0.04467 0.04717 0.05474 0.05567 0.05642 0.06361 0.06715 0.07867 0.07949 0.08925 0.10092 0.11843 0.12157 0.15123 0.15771 0.15988 0.15994 0.17384 0.18364 0.22689 0.24113 0.25142 0.27081 0.27773 0.28417 0.30565 0.31267 0.33981 0.33995 0.34056 0.34661 0.34773 0.34832 0.35384 0.35394 0.36166 0.36221 0.48668 0.51632 RFO step: Lambda=-1.79746864D-06. 1 2 0.00061615 0.00000048 0.00000068 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.02906 2.97743 2.91726 2.08610 2.97743 2.91725 2.08609 2.95434 2.91378 2.08014 2.95435 2.91378 2.08014 2.08341 2.08444 2.58525 2.06750 2.06750 2.58004 2.06697 2.06698 1.79129 1.49466 2.03556 2.08256 1.96676 2.02851 1.79130 1.49466 2.03557 2.08258 1.96674 2.02851 1.78174 1.80848 2.01153 1.74414 2.04482 2.03256 1.78173 1.80849 2.01153 1.74413 2.04482 2.03255 1.64565 1.98591 1.95784 1.98592 1.95784 1.91857 1.64693 2.30351 2.33267 1.64694 2.30351 2.33266 1.87607 2.17863 2.22376 1.87606 2.17864 2.22376 -0.00002 -2.07860 2.15859 2.07855 -0.00003 -2.04603 -2.15863 2.04597 -0.00003 0.61586 -1.19046 2.85176 -0.99143 -2.79776 1.24447 2.81965 1.01332 -1.22764 0.00003 -3.12917 1.78111 -1.34810 -2.05273 1.10125 -0.61583 1.19049 -2.85173 0.99147 2.79779 -1.24443 -2.81962 -1.01329 1.22767 0.00003 3.12918 -1.78105 1.34810 2.05280 -1.10124 -0.97685 1.08894 -3.00248 0.87977 2.94556 -1.14586 3.09180 -1.12560 1.06617 1.25321 -1.79052 -0.58178 2.65768 -2.80205 0.43741 0.97683 -1.08895 3.00246 -0.87979 -2.94557 1.14584 -3.09181 1.12559 -1.06618 -1.25317 1.79054 0.58182 -2.65765 2.80208 -0.43739 -0.00003 -3.12884 3.12883 0.00002 -0.00003 -3.04045 3.04041 -0.00001 -0.00007 0.00023 -0.00018 -0.00012 0.00023 -0.00018 -0.00011 -0.00017 -0.00009 -0.00001 -0.00017 -0.00009 -0.00001 -0.00006 -0.00029 0.00006 -0.00009 -0.00009 0.00032 -0.00011 -0.00011 0.00001 0.00002 0.00006 -0.00006 -0.00005 0.00006 0.00000 0.00002 0.00006 -0.00006 -0.00005 0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00015 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00004 -0.00009 0.00013 -0.00004 -0.00009 0.00013 0.00000 0.00006 -0.00002 -0.00006 0.00000 -0.00008 0.00002 0.00008 0.00000 -0.00006 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00008 -0.00007 0.00006 0.00005 0.00005 0.00007 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00008 0.00007 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00005 0.00002 0.00006 0.00000 0.00002 -0.00004 0.00008 0.00002 0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00006 0.00000 -0.00002 0.00004 -0.00008 -0.00002 -0.00001 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00004 -0.00004 -0.00002 0.00004 -0.00004 -0.00002 -0.00012 -0.00009 -0.00003 -0.00012 -0.00009 -0.00003 -0.00002 -0.00002 -0.00010 -0.00002 -0.00002 -0.00015 -0.00002 -0.00002 -0.00003 -0.00002 0.00013 -0.00012 -0.00007 0.00013 -0.00002 -0.00002 0.00013 -0.00012 -0.00007 0.00013 -0.00018 -0.00007 -0.00007 0.00022 0.00004 0.00006 -0.00018 -0.00007 -0.00007 0.00022 0.00005 0.00006 0.00001 -0.00012 -0.00003 -0.00012 -0.00003 0.00023 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00011 0.00007 0.00001 -0.00011 0.00007 0.00000 0.00013 -0.00003 -0.00013 0.00000 -0.00016 0.00003 0.00016 0.00000 0.00014 -0.00002 0.00001 0.00020 0.00004 0.00007 0.00024 0.00008 0.00011 0.00000 0.00005 -0.00004 0.00001 -0.00016 -0.00011 -0.00014 0.00002 -0.00001 -0.00020 -0.00004 -0.00007 -0.00024 -0.00008 -0.00011 0.00000 -0.00005 0.00004 -0.00001 0.00016 0.00011 -0.00031 -0.00047 -0.00028 -0.00036 -0.00052 -0.00033 -0.00009 -0.00026 -0.00006 0.00005 0.00039 0.00020 0.00054 -0.00006 0.00029 0.00030 0.00047 0.00027 0.00036 0.00052 0.00033 0.00009 0.00026 0.00006 -0.00005 -0.00039 -0.00020 -0.00054 0.00006 -0.00029 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00037 -0.00037 0.00000 -0.00057 0.00111 -0.00051 -0.00033 0.00109 -0.00051 -0.00032 -0.00081 -0.00025 -0.00003 -0.00082 -0.00024 -0.00003 -0.00022 -0.00083 0.00023 -0.00023 -0.00023 0.00074 -0.00027 -0.00028 0.00015 0.00012 0.00108 -0.00055 -0.00105 0.00076 0.00013 0.00013 0.00109 -0.00057 -0.00104 0.00077 -0.00010 -0.00071 -0.00028 -0.00021 0.00020 0.00094 -0.00011 -0.00071 -0.00029 -0.00020 0.00020 0.00095 0.00096 0.00007 -0.00022 0.00007 -0.00022 -0.00048 -0.00012 -0.00036 0.00047 -0.00013 -0.00036 0.00048 0.00002 -0.00074 0.00094 0.00003 -0.00075 0.00093 0.00006 0.00061 -0.00051 -0.00048 0.00008 -0.00105 0.00063 0.00118 0.00005 -0.00066 -0.00021 -0.00067 -0.00076 -0.00030 -0.00076 0.00015 0.00061 0.00015 -0.00009 0.00015 0.00013 0.00037 -0.00149 -0.00125 0.00057 0.00012 0.00058 0.00065 0.00020 0.00067 -0.00025 -0.00070 -0.00023 -0.00009 -0.00020 -0.00028 -0.00040 0.00134 0.00122 0.00059 0.00121 0.00043 -0.00024 0.00038 -0.00040 0.00091 0.00153 0.00075 0.00007 -0.00214 0.00042 -0.00180 -0.00023 -0.00245 -0.00055 -0.00117 -0.00038 0.00028 -0.00034 0.00045 -0.00089 -0.00151 -0.00072 -0.00018 0.00211 -0.00053 0.00176 0.00013 0.00242 0.00009 0.00022 -0.00017 -0.00004 0.00007 -0.00218 0.00223 -0.00001 -0.00059 0.00115 -0.00055 -0.00034 0.00113 -0.00055 -0.00034 -0.00093 -0.00034 -0.00005 -0.00094 -0.00033 -0.00005 -0.00024 -0.00085 0.00012 -0.00024 -0.00024 0.00059 -0.00029 -0.00030 0.00012 0.00011 0.00121 -0.00068 -0.00112 0.00089 0.00011 0.00011 0.00121 -0.00069 -0.00112 0.00090 -0.00029 -0.00078 -0.00036 0.00001 0.00024 0.00099 -0.00029 -0.00078 -0.00037 0.00001 0.00024 0.00100 0.00097 -0.00005 -0.00024 -0.00005 -0.00025 -0.00025 -0.00010 -0.00040 0.00050 -0.00011 -0.00040 0.00051 0.00003 -0.00086 0.00100 0.00004 -0.00086 0.00100 0.00006 0.00074 -0.00055 -0.00061 0.00007 -0.00121 0.00066 0.00134 0.00005 -0.00053 -0.00023 -0.00066 -0.00056 -0.00026 -0.00069 0.00039 0.00068 0.00025 -0.00008 0.00021 0.00009 0.00038 -0.00165 -0.00136 0.00043 0.00014 0.00058 0.00045 0.00016 0.00060 -0.00049 -0.00077 -0.00034 -0.00008 -0.00025 -0.00024 -0.00041 0.00150 0.00133 0.00029 0.00074 0.00015 -0.00060 -0.00015 -0.00073 0.00082 0.00127 0.00069 0.00013 -0.00175 0.00062 -0.00125 -0.00029 -0.00216 -0.00024 -0.00070 -0.00011 0.00064 0.00018 0.00077 -0.00079 -0.00125 -0.00066 -0.00023 0.00172 -0.00073 0.00122 0.00019 0.00214 0.00009 0.00027 -0.00022 -0.00004 0.00007 -0.00181 0.00187 -0.00001 3.02847 2.97857 2.91671 2.08575 2.97856 2.91670 2.08576 2.95341 2.91344 2.08009 2.95342 2.91345 2.08009 2.08317 2.08359 2.58538 2.06725 2.06725 2.58063 2.06668 2.06668 1.79142 1.49476 2.03677 2.08189 1.96563 2.02940 1.79141 1.49477 2.03678 2.08189 1.96562 2.02941 1.78145 1.80770 2.01117 1.74414 2.04507 2.03355 1.78144 1.80771 2.01117 1.74415 2.04506 2.03355 1.64662 1.98587 1.95759 1.98587 1.95759 1.91832 1.64683 2.30311 2.33317 1.64683 2.30311 2.33317 1.87609 2.17777 2.22477 1.87610 2.17777 2.22477 0.00004 -2.07786 2.15804 2.07794 0.00004 -2.04724 -2.15797 2.04731 0.00003 0.61534 -1.19069 2.85110 -0.99198 -2.79802 1.24378 2.82004 1.01400 -1.22739 -0.00005 -3.12897 1.78120 -1.34772 -2.05438 1.09989 -0.61540 1.19063 -2.85115 0.99192 2.79795 -1.24383 -2.82010 -1.01407 1.22733 -0.00005 3.12893 -1.78129 1.34769 2.05430 -1.09991 -0.97656 1.08968 -3.00232 0.87917 2.94541 -1.14659 3.09262 -1.12432 1.06686 1.25334 -1.79226 -0.58116 2.65642 -2.80234 0.43525 0.97659 -1.08965 3.00235 -0.87915 -2.94539 1.14661 -3.09261 1.12434 -1.06684 -1.25340 1.79226 0.58110 -2.65643 2.80227 -0.43526 0.00005 -3.12857 3.12861 -0.00001 0.00004 -3.04226 3.04228 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000074 0.001976 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528479e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 2 3 6 10 4 7 11 5 8 12 5 9 13 14 15 7 16 17 9 18 19 1.6029 1.5756 1.5437 1.1039 1.5756 1.5437 1.1039 1.5634 1.5419 1.1008 1.5634 1.5419 1.1008 1.1025 1.103 1.3681 1.0941 1.0941 1.3653 1.0938 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 8 2 2 2 5 5 9 3 3 3 4 4 14 1 1 7 2 2 6 3 3 9 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 10 6 10 10 4 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 4 14 15 14 15 15 7 16 16 6 17 17 9 18 18 8 19 19 102.6334 85.6376 116.6292 119.3222 112.6868 116.2251 102.634 85.6375 116.6295 119.3229 112.6859 116.2249 102.0859 103.6183 115.252 99.9317 117.1597 116.4569 102.0858 103.6186 115.2523 99.9315 117.1596 116.4566 94.2889 113.7845 112.1757 113.7847 112.1758 109.926 94.3622 131.9814 133.6519 94.3627 131.9814 133.6514 107.4907 124.8263 127.4123 107.4901 124.8267 127.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 3 6 6 6 10 10 10 2 2 2 6 6 6 10 10 10 2 2 3 3 10 10 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 1 1 1 8 8 8 12 12 12 1 1 5 5 12 12 2 2 2 9 9 9 13 13 13 2 2 5 5 13 13 1 1 16 16 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 9 9 9 4 7 11 4 7 11 4 7 11 5 8 12 5 8 12 5 8 12 7 16 7 16 7 16 5 9 13 5 9 13 5 9 13 6 17 6 17 6 17 4 14 15 4 14 15 4 14 15 9 18 9 18 9 18 3 14 15 3 14 15 3 14 15 8 19 8 19 8 19 2 17 2 17 4 19 4 -0.0009 -119.0948 123.6781 119.0922 -0.0017 -117.2288 -123.6805 117.2256 -0.0015 35.2864 -68.2086 163.3938 -56.8047 -160.2996 71.3028 161.5538 58.0589 -70.3387 0.0019 -179.2885 102.05 -77.2404 -117.6125 63.0971 -35.2847 68.2102 -163.3921 56.8068 160.3017 -71.3006 -161.5522 -58.0574 70.3403 0.0019 179.289 -102.0468 77.2404 117.6166 -63.0963 -55.9693 62.3916 -172.0293 50.4071 168.7679 -65.6529 177.1472 -64.492 61.0872 71.8037 -102.5891 -33.3336 152.2736 -160.5454 25.0618 55.9685 -62.3922 172.0284 -50.4081 -168.7688 65.6518 -177.1477 64.4916 -61.0878 -71.8012 102.5905 33.336 -152.2723 160.5475 -25.0608 -0.002 -179.2696 179.2689 0.0013 -0.0016 -174.2048 174.2028 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.564100 0.000000 1.549556 2.428259 0.000000 2.428254 1.549564 2.234700 0.000000 2.425670 2.425749 1.533585 1.533607 0.000000 1.517429 2.100057 2.649329 3.166951 2.990837 0.000000 2.100019 1.517290 3.167018 2.649090 2.990845 1.347600 0.000000 2.434178 2.832976 1.514885 2.301445 2.306826 3.843993 4.072497 0.000000 2.833234 2.434069 2.301713 1.514784 2.306936 4.072698 3.843768 1.343600 0.000000 1.097162 2.265616 2.234958 3.257203 3.408122 2.217436 2.881311 2.703126 3.268476 0.000000 2.265625 1.097250 3.257162 2.235141 3.408285 2.881405 2.217389 3.268103 2.702967 2.512100 0.000000 2.253265 3.428326 1.090328 3.275247 2.234062 3.089485 3.911091 2.215407 3.262425 2.734709 4.266337 0.000000 3.428304 2.253307 3.275238 1.090353 2.234023 3.910859 3.089112 3.262195 2.215294 4.266424 2.735066 4.268300 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-0.81748 -0.46046 -0.23543 0.18962 -0.41160 1.06085 -0.96387 2.70725 -1.50284 -0.35889 -0.31259 2.54454 -0.46148 0.78969 -2.22765 1.01716 -0.02356 0.03514 -0.03595 -0.00101 -0.01187 0.05572 0.01651 -0.01072 0.03517 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17436 0.81404 0.73293 0.57536 0.85005 0.86286 0.90424 0.04602 0.06840 0.18803 1.17436 0.81404 0.73293 0.57534 0.85009 0.86288 0.90420 0.04600 0.06846 0.18801 1.17431 0.81409 0.72900 0.59482 0.85382 0.92177 0.86154 0.02992 0.21872 0.05426 1.17431 0.81409 0.72900 0.59479 0.85385 0.92174 0.86156 0.02992 0.21864 0.05433 1.17430 0.81411 0.72804 0.64319 0.94108 0.83124 0.89498 0.33850 0.06041 0.11207 1.17448 0.81403 0.76103 0.49831 0.87202 0.93244 0.77504 0.14703 0.09444 0.20894 1.17448 0.81403 0.76104 0.49822 0.87207 0.93246 0.77506 0.14699 0.09446 0.20894 1.17443 0.81405 0.75557 0.49560 0.84824 0.93277 0.81640 0.14517 0.04612 0.20486 1.17443 0.81405 0.75557 0.49558 0.84827 0.93280 0.81640 0.14515 0.04621 0.20481 0.51811 0.22795 0.51808 0.22800 0.52290 0.22227 0.52289 0.22229 0.51932 0.24435 0.51579 0.23528 0.51821 0.23312 0.51824 0.23305 0.52046 0.23111 0.52045 0.23109 0.0179 0.0000 0.0010 0.0179 -53.3427 -50.4418 -53.8688 -0.0012 1.7437 0.0005 -0.7916 2.1093 -1.3177 -0.0012 1.7437 0.0005 -2.6276 -0.0008 2.3429 -0.6225 -0.0012 0.5387 1.7656 -0.0001 1.0539 -0.0005 -692.4540 -295.2842 -226.4920 -0.0155 25.6138 -0.0016 -0.0005 -8.6049 -0.0003 -147.6306 -154.8042 -86.0246 0.0005 4.8048 0.0032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.602908 0.000000 1.575587 2.481233 0.000000 2.481244 1.575589 2.292125 0.000000 2.440921 2.440925 1.563370 1.563375 0.000000 1.543747 2.139165 2.692198 3.222367 2.994234 0.000000 2.139161 1.543742 3.222385 2.692205 2.994268 1.368057 0.000000 2.450301 2.862224 1.541908 2.346673 2.377630 3.887961 4.121168 0.000000 2.862260 2.450304 2.346686 1.541904 2.377628 4.121181 3.887969 1.365297 0.000000 1.103915 2.318222 2.245615 3.314388 3.427996 2.260070 2.941852 2.694157 3.286057 0.000000 2.318224 1.103914 3.314363 2.245604 3.427989 2.941882 2.260063 3.285989 2.694136 2.592495 0.000000 2.274622 3.487359 1.100765 3.347246 2.286241 3.128938 3.969173 2.258654 3.324673 2.729790 4.330528 0.000000 3.487364 2.274627 3.347244 1.100764 2.286244 3.969141 3.128937 3.324665 2.258646 4.330550 2.729791 4.359434 0.000000 2.723341 2.723353 2.247192 2.247200 1.102494 2.659809 2.659860 3.391338 3.391339 3.808560 3.808570 2.725523 2.725527 0.000000 3.445035 3.445038 2.227689 2.227695 1.103036 4.066232 4.066267 2.667188 2.667178 4.343268 4.343257 2.682616 2.682623 1.805847 0.000000 2.416529 3.233194 3.367523 4.235322 3.742182 1.094072 2.266035 4.712222 5.112247 2.923956 4.001506 3.480312 4.965971 3.222900 4.733520 0.000000 3.233190 2.416525 4.235347 3.367532 3.742230 2.266032 1.094072 5.112236 4.712224 4.001471 2.923945 4.966014 3.480313 3.222975 4.733574 2.878472 0.000000 3.192099 3.808960 2.345248 3.417009 3.400080 4.693478 5.070965 1.093794 2.207937 3.100300 4.073894 2.689578 4.356566 4.394450 3.547203 5.425930 6.098869 0.000000 3.809010 3.192117 3.417024 2.345250 3.400078 5.070994 4.693491 2.207939 1.093796 4.073984 3.100300 4.356575 2.689574 4.394451 3.547186 6.098897 5.425933 2.694361 0.000000 3.4340680 1.7504644 1.5702600 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2754 LenP2D= 10484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.195507453191 -348.240472819808 -0.044965366617 -348.355435546287 -0.114962726479 -348.356823517341 -0.001387971054 -348.358016059014 -0.001192541672 -348.358023226183 -0.000007167170 -348.358025535922 -0.000002309739 -348.358356812469 -0.000331276547 -348.358357045435 -0.000000232966 -348.358356947708 0.000000097727 -348.358357269907 -0.000000322199 -348.358357272083 -0.000000002176 -348.358357272407 -0.000000000324 -348.358357272478 -0.000000000071 -348.358357272475 0.000000000003 -348.358357272 15 3.471267660629e+02 -1.690247466653e+03 5.539716870115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19668630. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04171837e-03 -1.49032303e-05 3.93189383e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002234941 0.012882224 0.007734169 0.002260669 -0.012893130 0.007774967 0.005557615 0.021006151 -0.006164612 0.005518728 -0.021079302 -0.006197291 -0.013526763 0.000002703 -0.016011180 -0.009898489 0.018021514 -0.005252074 -0.009949432 -0.017983864 -0.005275151 0.007298381 0.013482653 0.007419947 0.007291789 -0.013417602 0.007381925 0.002964637 0.003775162 0.002789337 0.002973733 -0.003761201 0.002730280 -0.001494859 0.007593103 -0.000779618 -0.001506814 -0.007582155 -0.000775827 -0.006242578 -0.000004811 -0.003445986 0.002949674 0.000000581 0.000815941 -0.003302186 0.004646128 -0.001792892 -0.003334132 -0.004686937 -0.001804519 0.005103383 0.007771199 0.005426724 0.005101701 -0.007772415 0.005425860 0.021079302 0.008324300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -348.365288764710 -348.365355631969 -0.000066867259 -348.365355245276 0.000000386693 -348.365358129637 -0.000002884361 -348.365575011659 -0.000216882022 -348.365575312076 -0.000000300417 -348.365575302111 0.000000009965 -348.365575317102 -0.000000014991 -348.365575318789 -0.000000001687 -348.365575318883 -0.000000000094 -348.365575318893 -0.000000000010 -348.365575318896 -0.000000000003 -348.365575319 12 3.464873543287e+02 -1.676724548746e+03 5.476227718692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19667874. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -9.903368 -9.903367 -9.902323 -9.902279 -9.899542 -9.899071 -9.894199 -9.893715 -9.884373 -0.812488 -0.743493 -0.644694 -0.631695 -0.587469 -0.543159 -0.493522 -0.464704 -0.455854 -0.443673 -0.434888 -0.419787 -0.351161 -0.337139 -0.322580 -0.309289 -0.305952 -0.291492 -0.288909 -0.261909 -0.253209 -0.229174 -0.193889 -0.030569 -0.014998 0.092268 0.100672 0.117613 0.121446 0.126258 0.130069 0.134441 0.143828 0.150661 0.161927 0.175441 0.181394 0.185646 0.201251 0.204447 0.224717 0.226385 0.251152 0.270711 0.281714 0.283142 0.289561 0.300910 0.328170 0.340283 0.341491 0.360700 0.369036 0.372249 0.377087 0.394331 0.416794 0.425095 0.438877 0.445458 0.449314 0.468448 0.472932 0.505754 0.507833 0.529456 0.556657 0.569336 0.601661 0.646957 0.657695 0.668147 0.700000 0.762096 0.874872 0.888636 0.936293 0.980717 1.006256 1.046551 1.069062 1.096628 1.136951 1.164396 1.184426 1.196958 1.221323 1.239118 1.279190 1.360169 1.398562 1.469589 22.390582 22.492589 22.566796 22.571640 22.631282 22.642133 22.664094 22.706439 22.733278 15.958798 15.958982 15.959067 15.957468 15.955308 15.957269 15.955150 15.957436 15.956984 1.305079 1.478293 1.467425 1.556316 1.457856 1.461701 1.327275 1.363153 0.941779 1.270130 1.006905 1.015972 1.244983 1.222130 1.251945 1.216935 1.212831 1.321184 1.305440 1.350209 1.425639 1.159642 1.264393 1.369947 1.347599 1.170914 1.256442 1.069096 1.207345 1.073177 1.116225 1.330221 1.262229 1.367105 1.166481 1.443125 1.270659 1.394753 1.435515 1.351026 1.226559 1.398310 1.469110 1.081916 1.437302 1.428826 1.306174 1.478358 1.386638 1.171494 1.322425 1.741419 1.298476 1.256707 1.496187 1.670594 1.641241 1.647222 2.126113 2.749431 2.573396 1.443507 2.315152 1.707610 2.290439 2.014671 1.486633 2.011311 1.415157 2.463888 2.182659 2.696508 3.010824 2.447094 2.698957 2.911462 2.914162 2.987570 3.089085 3.190161 3.154894 3.215668 2.828737 2.797990 2.699477 2.663640 2.699455 2.634699 2.677766 2.934811 2.818644 2.855457 57.407162 57.392102 57.408662 57.421248 57.415679 57.401950 57.368170 57.379042 57.382580 3.464873543287D+02 PT305.400S 2017-07-12T15:29:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.216293 -0.216307 -0.252258 -0.252225 -0.537932 -0.277770 -0.277753 -0.233213 -0.233265 0.253935 0.253923 0.254831 0.254811 0.236325 0.248930 0.248673 0.248708 0.248427 0.248453 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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 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 -9.90337 -9.90337 -9.90232 -9.90228 -9.89954 -9.89907 -9.89420 -9.89371 -9.88437 -0.81249 -0.74349 -0.64469 -0.63169 -0.58747 -0.54316 -0.49352 -0.46470 -0.45585 -0.44367 -0.43489 -0.41979 -0.35116 -0.33714 -0.32258 -0.30929 -0.30595 -0.29149 -0.28891 -0.26191 -0.25321 -0.22917 -0.19389 -0.03057 -0.01500 0.09227 0.10067 0.11761 0.12145 0.12626 0.13007 0.13444 0.14383 0.15066 0.16193 0.17544 0.18139 0.18565 0.20125 0.20445 0.22472 0.22639 0.25115 0.27071 0.28171 0.28314 0.28956 0.30091 0.32817 0.34028 0.34149 0.36070 0.36904 0.37225 0.37709 0.39433 0.41679 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100 101 102 103 104 105 106 107 108 109 110 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17445 0.81405 0.73198 0.59474 0.83604 0.84899 0.89444 0.04908 0.08264 0.18012 1.17445 0.81405 0.73198 0.59474 0.83604 0.84902 0.89441 0.04908 0.08269 0.18006 1.17439 0.81412 0.72752 0.61478 0.83992 0.91091 0.84981 0.03896 0.21166 0.06103 1.17439 0.81412 0.72752 0.61478 0.83992 0.91090 0.84983 0.03896 0.21159 0.06110 1.17436 0.81414 0.72696 0.65583 0.93719 0.81787 0.88518 0.31501 0.07202 0.11686 1.17453 0.81406 0.76114 0.51211 0.86185 0.92251 0.76880 0.14812 0.09366 0.21626 1.17453 0.81406 0.76114 0.51211 0.86185 0.92251 0.76880 0.14811 0.09363 0.21629 1.17449 0.81409 0.75514 0.51668 0.83036 0.92148 0.81542 0.14860 0.04216 0.20287 1.17449 0.81409 0.75514 0.51668 0.83037 0.92149 0.81540 0.14860 0.04219 0.20283 0.51533 0.24155 0.51533 0.24155 0.51758 0.24071 0.51758 0.24071 0.51429 0.25435 0.51383 0.24676 0.51396 0.24193 0.51396 0.24194 0.51348 0.24917 0.51348 0.24917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.206526 -0.206528 -0.243099 -0.243099 -0.515413 -0.273048 -0.273045 -0.221281 -0.221283 0.243114 0.243115 0.241708 0.241708 0.231364 0.239407 0.244105 0.244104 0.237347 0.237348 0.00000 -2.40223501e-02 -2.86116738e-06 2.44438873e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0611 0.0000 0.0621 0.0871 -54.0385 -50.1281 -54.0364 -0.0006 2.3594 0.0009 -1.3042 2.6062 -1.3020 -0.0006 2.3594 0.0009 -5.4790 -0.0023 3.3517 -0.8481 -0.0010 0.9550 2.0431 -0.0002 1.5838 -0.0004 -712.0814 -304.7994 -234.9369 -0.0096 25.4813 -0.0053 -0.0072 -9.4558 -0.0058 -150.9600 -157.5399 -88.6964 0.0013 5.1754 0.0032 0 -348.3655753 5.342E-9 1.998E-4 -0.9696264,1.937655,-0.9680287,-0.0004751,1.7541236,0.0006393 C01 [X(C9H10)] -0.0240224 -0.0000029 0.0244439 @ -0.000445634 -0.000356443 0.000301309 -0.000447700 0.000355511 0.000305971 0.000377797 0.000127837 -0.000408221 0.000375065 -0.000126682 -0.000411390 0.000126717 -0.000000961 0.000371533 0.000099341 0.000173852 -0.000051014 0.000098651 -0.000174725 -0.000059177 -0.000051226 0.000323660 0.000185015 -0.000053156 -0.000321402 0.000188497 0.000104004 0.000046344 -0.000160728 0.000104070 -0.000046536 -0.000159533 -0.000080894 -0.000012430 -0.000000557 -0.000081864 0.000011927 -0.000000893 0.000098173 -0.000000155 -0.000035255 -0.000248334 -0.000000460 0.000154926 0.000094168 -0.000018470 0.000033001 0.000094309 0.000018357 0.000033283 -0.000081029 0.000020583 -0.000143361 -0.000082458 -0.000019808 -0.000143407 108.0963 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138391 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18970.inp" -scrdir="/scratch/" chk=000138391-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 000138391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 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 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 (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| 0.000419 0.000177 0.003140 0.001280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.947649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 434.2488479254 110 256 110 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.602908 0.000000 1.575588 2.481233 0.000000 2.481243 1.575589 2.292124 0.000000 2.440921 2.440924 1.563370 1.563375 0.000000 1.543747 2.139165 2.692198 3.222367 2.994234 0.000000 2.139161 1.543741 3.222386 2.692205 2.994268 1.368058 0.000000 2.450301 2.862224 1.541907 2.346673 2.377630 3.887961 4.121168 0.000000 2.862260 2.450304 2.346685 1.541904 2.377629 4.121182 3.887970 1.365297 0.000000 1.103914 2.318221 2.245614 3.314387 3.427996 2.260070 2.941852 2.694156 3.286057 0.000000 2.318224 1.103914 3.314363 2.245604 3.427989 2.941882 2.260062 3.285990 2.694136 2.592494 0.000000 2.274623 3.487359 1.100765 3.347246 2.286242 3.128938 3.969174 2.258654 3.324673 2.729790 4.330528 0.000000 3.487364 2.274627 3.347243 1.100764 2.286243 3.969141 3.128937 3.324665 2.258647 4.330549 2.729791 4.359434 0.000000 2.723342 2.723353 2.247193 2.247200 1.102494 2.659809 2.659861 3.391338 3.391339 3.808560 3.808570 2.725524 2.725527 0.000000 3.445035 3.445038 2.227689 2.227695 1.103036 4.066232 4.066268 2.667187 2.667178 4.343267 4.343257 2.682616 2.682623 1.805848 0.000000 2.416529 3.233193 3.367523 4.235322 3.742182 1.094071 2.266035 4.712221 5.112248 2.923956 4.001505 3.480313 4.965970 3.222900 4.733520 0.000000 3.233190 2.416525 4.235348 3.367533 3.742230 2.266032 1.094072 5.112236 4.712225 4.001471 2.923944 4.966015 3.480312 3.222975 4.733574 2.878472 0.000000 3.192099 3.808960 2.345247 3.417009 3.400081 4.693478 5.070966 1.093795 2.207937 3.100300 4.073894 2.689577 4.356566 4.394450 3.547203 5.425930 6.098869 0.000000 3.809010 3.192117 3.417024 2.345250 3.400079 5.070995 4.693491 2.207940 1.093796 4.073983 3.100300 4.356575 2.689574 4.394452 3.547187 6.098897 5.425933 2.694361 0.000000 C9H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2s6;s3;s4s8;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.4340684 1.7504642 1.5702599 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= 2775 NPrTT= 14080 LenC2= 2754 LenP2D= 10484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.220218567109 -348.261143364302 -0.040924797193 -348.363183370308 -0.102040006006 -348.364285659952 -0.001102289644 -348.365493202103 -0.001207542150 -348.365500244341 -0.000007042238 -348.365502516771 -0.000002272430 -348.365556348801 -0.000053832029 -348.365556605120 -0.000000256319 -348.365556600883 0.000000004236 -348.365556608766 -0.000000007883 -348.365556608883 -0.000000000117 -348.365556609018 -0.000000000135 -348.365556609022 -0.000000000004 -348.365556609025 -0.000000000003 -348.365556609 15 3.464874198068e+02 -1.676724634622e+03 5.476228102805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19668058. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19668388. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.16D-15 1.67D-09 XBig12= 1.69D+02 7.39D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.16D-15 1.67D-09 XBig12= 5.22D+01 1.74D+00. 57 vectors produced by pass 2 Test12= 4.16D-15 1.67D-09 XBig12= 2.66D-01 7.59D-02. 57 vectors produced by pass 3 Test12= 4.16D-15 1.67D-09 XBig12= 7.81D-05 1.17D-03. 33 vectors produced by pass 4 Test12= 4.16D-15 1.67D-09 XBig12= 1.22D-08 1.45D-05. 3 vectors produced by pass 5 Test12= 4.16D-15 1.67D-09 XBig12= 6.76D-13 9.27D-08. 1 vectors produced by pass 6 Test12= 4.16D-15 1.67D-09 XBig12= 2.60D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.922 0.000 88.515 -4.799 0.000 66.366 142.320 0.001 197.596 -10.317 0.000 108.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT504.100S 2017-07-12T15:31:25.000+02:00 -9.90337 -9.90336 -9.90232 -9.90228 -9.89954 -9.89907 -9.89420 -9.89371 -9.88437 -0.81248 -0.74349 -0.64469 -0.63170 -0.58747 -0.54316 -0.49352 -0.46470 -0.45585 -0.44367 -0.43489 -0.41979 -0.35116 -0.33714 -0.32258 -0.30928 -0.30596 -0.29149 -0.28891 -0.26191 -0.25321 -0.22917 -0.19389 -0.03057 -0.01500 0.09227 0.10067 0.11761 0.12145 0.12626 0.13007 0.13443 0.14383 0.15066 0.16193 0.17544 0.18139 0.18564 0.20125 0.20445 0.22472 0.22639 0.25115 0.27071 0.28171 0.28314 0.28956 0.30091 0.32816 0.34028 0.34150 0.36071 0.36904 0.37226 0.37707 0.39433 0.41680 0.42510 0.43888 0.44546 0.44931 0.46844 0.47293 0.50573 0.50784 0.52945 0.55666 0.56934 0.60166 0.64696 0.65770 0.66815 0.70001 0.76211 0.87488 0.88864 0.93630 0.98072 1.00626 1.04655 1.06907 1.09664 1.13695 1.16440 1.18442 1.19696 1.22133 1.23912 1.27918 1.36016 1.39857 1.46959 22.39058 22.49259 22.56680 22.57164 22.63129 22.64213 22.66410 22.70644 22.73328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.206517 -0.206519 -0.243073 -0.243072 -0.515503 -0.273055 -0.273052 -0.221279 -0.221281 0.243108 0.243108 0.241704 0.241705 0.231394 0.239432 0.244105 0.244103 0.237346 0.237347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.036591 0.036589 -0.001368 -0.001368 -0.044677 -0.028951 -0.028949 0.016067 0.016066 0.00000 -2.32777032e-02 -2.17723155e-06 -2.50381586e-02 9.19219259e+01 1.71350472e-04 8.85148667e+01 -4.79930385e+00 2.90633794e-05 6.63655385e+01 -18.7930 0.0005 0.0007 0.0009 9.8624 34.5390 216.3617 270.2113 393.2973 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 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 216.3167 270.2092 393.2955 399.5396 458.0752 504.6012 658.7513 698.3429 719.7796 771.7528 786.7902 844.1540 859.7685 872.6803 890.1960 894.1528 916.3179 921.0273 927.6169 963.6437 975.3994 990.1858 1005.5497 1012.7220 1058.6980 1086.5219 1098.8779 1134.0844 1146.7942 1173.2670 1209.2438 1219.2904 1226.7802 1249.5881 1260.0401 1268.1334 1281.6588 1309.4423 1470.0154 1555.5715 1577.7420 3029.9673 3031.7049 3045.0911 3074.5261 3082.7474 3100.3476 3136.7716 3150.4498 3177.6339 3184.2798 2.9588 2.9154 2.9470 2.8898 3.2977 1.8614 3.7408 1.6765 1.7790 3.8855 2.4353 1.9795 3.3747 1.7483 2.7202 2.3817 1.4459 3.0794 1.7105 2.0262 2.3170 1.4180 1.6023 1.2590 1.5578 1.2476 1.1430 1.8736 1.9432 1.4086 1.5956 1.3168 1.6752 1.4815 1.3697 1.8746 1.5892 1.6616 1.1013 5.8053 5.7765 1.0596 1.0858 1.0879 1.0880 1.0926 1.1062 1.0856 1.0869 1.1178 1.1096 0.0816 0.1254 0.2686 0.2718 0.4077 0.2793 0.9564 0.4817 0.5430 1.3635 0.8882 0.8311 1.4698 0.7845 1.2701 1.1219 0.7153 1.5391 0.8672 1.1086 1.2988 0.8192 0.9545 0.7608 1.0288 0.8678 0.8132 1.4198 1.5057 1.1425 1.3746 1.1534 1.4854 1.3629 1.2813 1.7762 1.5381 1.6786 1.4021 8.2766 8.4720 5.7314 5.8801 5.9434 6.0595 6.1176 6.2649 6.2933 6.3557 6.6500 6.6287 0.1066 3.1022 1.6310 1.0717 1.3881 8.0984 0.0068 8.7501 109.3693 5.5851 56.5500 5.6515 2.0117 1.1987 2.7843 2.0562 2.4937 1.7867 0.0133 4.6379 0.3710 3.0332 0.2304 3.5765 3.1684 2.2875 0.0616 4.1486 0.8734 8.6011 5.6536 0.5612 0.4298 7.9729 0.1066 11.8494 3.2910 14.6609 12.9270 6.3499 1.9485 37.0498 12.9963 52.8654 68.1339 7.4960 26.5816 12.8177 8.4065 39.1956 19.3051 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 -0.06 0.09 0.03 -0.06 -0.09 0.07 -0.05 -0.05 -0.07 -0.05 0.05 0.00 -0.12 0.00 0.00 0.10 0.19 0.00 0.10 -0.19 0.02 0.08 -0.06 -0.02 0.08 0.06 -0.22 -0.13 0.11 0.22 -0.13 -0.11 0.17 -0.07 -0.11 -0.17 -0.07 0.11 0.00 -0.23 0.00 0.00 -0.07 0.00 0.01 0.19 0.43 -0.01 0.19 -0.43 0.06 0.16 -0.12 -0.06 0.16 0.12 0.03 0.00 0.12 0.03 0.00 0.12 0.05 0.00 0.11 0.05 0.00 0.11 0.15 0.00 0.10 -0.08 0.00 -0.15 -0.08 0.00 -0.15 -0.08 0.00 -0.10 -0.08 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