Gaussian 09 GINC-KIMIK2024 CBGUSER 000146893 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-558.inp" -scrdir="/scratch/" chk=000146893.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 000146893 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 15 2 5 11 3 6 4 7 5 9 10 8 16 12 17 12 15 13 18 14 19 20 21 22 23 14 24 25 26 27 28 1.3749 1.3749 1.4496 1.3951 1.3996 1.4312 1.4106 1.3951 1.4107 1.3995 1.3973 1.0852 1.3995 1.0864 1.3928 1.493 1.3995 1.0863 1.3975 1.0846 1.0924 1.0921 1.0928 1.0875 1.3927 1.0868 1.0871 1.0954 1.0954 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 2 2 8 3 3 12 6 6 12 4 4 13 5 5 14 1 1 1 20 20 21 7 7 8 9 9 14 10 10 13 8 8 8 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 11 11 3 6 6 4 7 7 5 9 9 4 10 10 8 16 16 12 17 17 12 15 15 13 18 18 14 19 19 20 21 22 21 22 22 8 23 23 14 24 24 13 25 25 26 27 28 27 28 28 110.8301 124.59 124.5798 107.2244 130.0389 122.7367 107.3598 118.5671 134.0731 107.3652 134.0766 118.5582 107.2205 130.0378 122.7417 117.6348 121.4844 120.8806 119.3526 120.7724 119.875 120.977 119.4224 119.6006 119.3609 120.7764 119.8627 117.632 122.128 120.2393 109.694 109.8232 107.9932 108.1448 110.601 110.5825 120.7318 118.8069 120.4612 120.732 119.5357 119.7323 120.9753 119.4413 119.5833 111.1872 111.1718 110.0462 106.9458 108.6848 108.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 2 2 11 11 2 2 2 5 5 5 1 1 6 6 1 1 3 3 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 1 1 4 4 2 2 16 16 3 3 17 17 6 6 15 15 6 6 6 12 12 12 4 4 18 18 5 5 19 19 9 9 24 24 1 1 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 2 2 2 2 5 5 5 5 11 11 11 11 11 11 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 3 6 3 6 4 10 4 10 20 21 22 20 21 22 4 7 4 7 8 16 8 16 5 9 5 9 12 17 12 17 1 10 1 10 13 18 13 18 14 19 14 19 12 15 12 15 8 23 8 23 7 23 7 23 26 27 28 26 27 28 14 24 14 24 13 25 13 25 10 25 10 25 -0.0236 179.9753 -179.9536 0.0453 0.0247 -179.9827 179.9548 -0.0527 31.5174 150.244 -89.0924 -148.4032 -29.6766 90.9871 0.0129 -179.9959 -179.9861 0.0051 -179.9759 0.1806 0.0228 -179.8207 0.0018 179.9913 -179.9874 0.0021 -0.019 -179.9757 179.9693 0.0126 -0.0158 179.9909 179.9928 -0.0005 -179.9788 0.0133 0.0098 -179.9981 179.9994 -0.3081 -0.0091 179.6834 -0.0374 -179.9852 179.8071 -0.1407 0.0047 -179.8661 179.9617 0.0909 0.0244 179.893 179.9721 -0.1593 30.1584 149.1939 -90.3177 -149.7901 -30.7546 89.7338 -0.0096 -179.9906 179.9983 0.0173 0.0094 179.931 -179.6892 0.2324 -0.0002 -179.9217 179.9808 0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6331 LenP2D= 21712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00379 0.01035 0.01708 0.01873 0.01929 0.01979 0.02016 0.02022 0.02036 0.02054 0.02082 0.02096 0.02100 0.02109 0.02132 0.02138 0.02142 0.02157 0.02248 0.02422 0.07096 0.07261 0.07315 0.07609 0.15132 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16015 0.16089 0.16146 0.16185 0.17777 0.22024 0.22504 0.22728 0.23516 0.24477 0.24572 0.24966 0.24982 0.25183 0.29067 0.32989 0.34154 0.34243 0.34371 0.34466 0.34553 0.34823 0.35144 0.35177 0.35222 0.35236 0.35309 0.35430 0.36107 0.37691 0.38212 0.40411 0.41174 0.41364 0.41843 0.44162 0.45143 0.45243 0.45778 0.46095 0.46391 0.47125 0.48446 0.49347 0.50447 RFO step: Lambda=-1.98406634D-07. 1 2 3 0.00153754 0.00000252 0.00000000 0.00000333 0.00000264 0.00000264 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.66210 2.66316 2.75962 2.71635 2.66886 2.75397 2.67199 2.72149 2.67183 2.66742 2.67387 2.07095 2.66259 2.07086 2.70095 2.87237 2.66770 2.07088 2.66956 2.06961 2.08507 2.08417 2.09310 2.07261 2.68879 2.06995 2.07106 2.08582 2.09075 2.09124 1.89679 2.19208 2.19361 1.90023 2.25560 2.12735 1.86539 2.07556 2.34224 1.86301 2.33591 2.08426 1.89918 2.25931 2.12469 2.07131 2.12106 2.09078 2.08162 2.10397 2.09760 2.08694 2.10511 2.09113 2.07933 2.10403 2.09982 2.05452 2.12722 2.10142 1.91817 1.91631 1.95591 1.88106 1.89539 1.89527 2.12356 2.08756 2.07206 2.10632 2.09251 2.08434 2.11721 2.08160 2.08437 1.94862 1.94206 1.94193 1.88015 1.87980 1.86768 0.01719 -3.12664 3.12011 -0.02372 -0.01724 3.12723 -3.12012 0.02435 0.59441 2.66065 -1.51478 -2.59230 -0.52606 1.58170 -0.01041 3.13203 3.13322 -0.00752 -3.13118 0.01873 0.00792 -3.12536 -0.00009 -3.14068 3.14047 -0.00012 0.00223 -3.14017 -3.13824 0.00256 0.01056 -3.13365 -3.13186 0.00712 3.13841 -0.00224 -0.00208 3.14046 3.13079 -0.01883 -0.00760 3.12596 -0.00311 3.14068 3.13031 -0.00908 0.00242 3.14074 -3.13837 -0.00006 -0.00201 -3.14035 3.13740 -0.00094 0.04982 2.15117 -2.05099 -3.08957 -0.98822 1.09281 -0.00210 -3.14060 3.13855 0.00006 0.00330 3.14107 -3.13039 0.00738 0.00152 -3.13624 3.14003 0.00226 0.00001 -0.00003 -0.00005 -0.00005 0.00004 -0.00005 0.00004 -0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 0.00006 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00004 -0.00053 -0.00018 -0.00005 -0.00011 0.00006 -0.00016 0.00001 -0.00004 0.00003 -0.00006 -0.00015 0.00001 0.00012 -0.00027 -0.00004 0.00000 0.00001 -0.00003 0.00003 0.00002 0.00014 -0.00001 0.00000 -0.00004 -0.00003 -0.00010 -0.00009 0.00019 -0.00025 0.00012 0.00009 0.00011 -0.00023 0.00011 0.00000 -0.00008 0.00007 -0.00001 -0.00007 0.00008 0.00014 -0.00015 0.00000 0.00000 0.00007 -0.00008 0.00002 0.00006 -0.00008 -0.00014 0.00028 -0.00016 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00040 0.00039 0.00034 -0.00029 -0.00045 -0.00044 0.00007 0.00013 -0.00020 -0.00002 0.00007 -0.00005 0.00003 0.00001 -0.00004 0.00017 0.00026 -0.00015 0.00032 -0.00035 -0.00028 0.00002 0.00016 0.00024 0.00037 0.00001 0.00012 -0.00021 -0.00010 -0.00022 -0.00009 -0.00015 0.00002 0.00015 0.00009 -0.00005 0.00009 -0.00017 -0.00003 0.00013 0.00005 0.00028 0.00020 0.00005 -0.00016 -0.00011 -0.00032 0.00005 -0.00046 0.00023 -0.00028 -0.00003 -0.00013 0.00014 0.00004 0.00026 0.00023 0.00003 0.00001 -0.00019 -0.00020 -0.00007 -0.00008 -0.00053 -0.00222 -0.00045 -0.00214 -0.00032 -0.00019 0.00019 0.00032 0.00057 0.00044 0.00224 0.00212 0.00173 0.00244 0.00216 0.00004 0.00075 0.00047 -0.00006 -0.00012 -0.00004 -0.00009 0.00004 0.00006 0.00005 0.00006 0.00002 0.00001 0.00008 0.00006 -0.00007 -0.00007 0.00018 0.00003 0.00009 -0.00004 0.00004 0.00001 0.00007 0.00008 -0.00007 0.00000 0.00008 -0.00001 -0.00006 0.00009 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00009 -0.00004 0.00002 0.00002 0.00001 0.00009 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00008 -0.00006 0.00015 -0.00009 0.00001 0.00008 0.00010 -0.00012 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00013 -0.00011 -0.00018 0.00003 0.00020 0.00021 0.00001 -0.00012 0.00011 0.00003 -0.00010 0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00014 -0.00023 0.00005 -0.00013 0.00018 0.00017 -0.00017 0.00081 0.00046 0.00006 0.00008 -0.00057 -0.00055 -0.00028 -0.00039 -0.00032 0.00047 0.00035 0.00042 -0.00033 -0.00010 -0.00002 0.00021 0.00050 0.00019 0.00011 -0.00020 0.00036 0.00019 0.00009 -0.00009 -0.00033 -0.00030 -0.00002 0.00001 -0.00027 -0.00028 -0.00012 -0.00014 0.00035 0.00010 0.00016 -0.00009 0.00001 0.00016 0.00003 0.00018 -0.00031 -0.00073 -0.00001 -0.00043 0.00013 -0.00008 0.00010 -0.00011 0.00019 0.00040 0.00061 0.00083 0.00150 0.00166 0.00183 0.00108 0.00123 0.00141 -0.00008 -0.00012 0.00017 0.00013 0.00005 0.00011 -0.00010 -0.00004 -0.00002 -0.00008 0.00001 -0.00005 0.00009 -0.00003 -0.00035 -0.00015 0.00004 -0.00015 0.00010 -0.00015 0.00008 0.00004 -0.00004 -0.00006 -0.00008 -0.00001 0.00006 -0.00018 -0.00006 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00000 -0.00009 0.00018 -0.00020 0.00011 0.00012 0.00008 -0.00020 0.00012 0.00000 -0.00003 0.00002 -0.00002 -0.00007 0.00008 0.00013 -0.00012 -0.00001 -0.00008 0.00001 0.00007 -0.00007 0.00007 0.00000 -0.00003 0.00017 -0.00014 -0.00008 0.00005 0.00003 -0.00005 0.00001 0.00004 0.00027 0.00029 0.00017 -0.00026 -0.00026 -0.00024 0.00009 0.00001 -0.00009 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00016 0.00041 -0.00037 0.00038 -0.00048 -0.00010 0.00019 -0.00002 0.00104 0.00083 0.00007 0.00020 -0.00078 -0.00065 -0.00050 -0.00048 -0.00047 0.00049 0.00050 0.00051 -0.00038 -0.00002 -0.00019 0.00018 0.00063 0.00024 0.00039 0.00000 0.00041 0.00003 -0.00003 -0.00041 -0.00028 -0.00076 0.00021 -0.00028 -0.00030 -0.00042 0.00001 -0.00010 0.00061 0.00034 0.00019 -0.00008 -0.00018 -0.00004 -0.00004 0.00011 -0.00084 -0.00295 -0.00046 -0.00257 -0.00018 -0.00028 0.00029 0.00020 0.00076 0.00085 0.00285 0.00294 0.00323 0.00410 0.00400 0.00112 0.00199 0.00188 -0.00014 -0.00023 0.00013 0.00004 0.00009 0.00016 -0.00005 0.00002 0.00000 -0.00008 0.00009 0.00001 2.66219 2.66312 2.75927 2.71620 2.66890 2.75382 2.67209 2.72134 2.67191 2.66746 2.67383 2.07088 2.66252 2.07085 2.70101 2.87219 2.66764 2.07086 2.66955 2.06958 2.08509 2.08417 2.09315 2.07256 2.68881 2.06993 2.07104 2.08582 2.09066 2.09142 1.89659 2.19219 2.19373 1.90031 2.25540 2.12747 1.86539 2.07553 2.34226 1.86300 2.33584 2.08435 1.89931 2.25919 2.12468 2.07123 2.12107 2.09085 2.08155 2.10404 2.09759 2.08692 2.10528 2.09099 2.07925 2.10408 2.09985 2.05447 2.12723 2.10145 1.91844 1.91660 1.95608 1.88079 1.89514 1.89504 2.12364 2.08757 2.07197 2.10633 2.09248 2.08436 2.11725 2.08158 2.08434 1.94878 1.94247 1.94156 1.88053 1.87932 1.86758 0.01739 -3.12666 3.12115 -0.02289 -0.01717 3.12743 -3.12089 0.02370 0.59391 2.66017 -1.51525 -2.59181 -0.52555 1.58222 -0.01079 3.13201 3.13304 -0.00735 -3.13055 0.01897 0.00830 -3.12536 0.00032 -3.14065 3.14044 -0.00053 0.00195 -3.14093 -3.13803 0.00228 0.01025 -3.13406 -3.13185 0.00701 3.13902 -0.00190 -0.00189 3.14038 3.13061 -0.01887 -0.00764 3.12606 -0.00395 3.13773 3.12986 -0.01165 0.00224 3.14046 -3.13808 0.00014 -0.00125 -3.13951 3.14025 0.00200 0.05306 2.15527 -2.04699 -3.08845 -0.98623 1.09469 -0.00225 -3.14083 3.13868 0.00010 0.00339 3.14123 -3.13044 0.00740 0.00152 -3.13632 3.14011 0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000020 0.008471 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.722934e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 15 2 5 11 3 6 4 7 5 9 10 8 16 12 17 12 15 13 18 14 19 20 21 22 23 14 24 25 26 27 28 1.4087 1.4093 1.4603 1.4374 1.4123 1.4573 1.414 1.4402 1.4139 1.4115 1.415 1.0959 1.409 1.0959 1.4293 1.52 1.4117 1.0959 1.4127 1.0952 1.1034 1.1029 1.1076 1.0968 1.4228 1.0954 1.096 1.1038 1.1064 1.1066 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 2 2 8 3 3 12 6 6 12 4 4 13 5 5 14 1 1 1 20 20 21 7 7 8 9 9 14 10 10 13 8 8 8 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 11 11 3 6 6 4 7 7 5 9 9 4 10 10 8 16 16 12 17 17 12 15 15 13 18 18 14 19 19 20 21 22 21 22 22 8 23 23 14 24 24 13 25 25 26 27 28 27 28 28 108.678 125.5969 125.6845 108.8752 129.2364 121.8882 106.879 118.9206 134.2003 106.7429 133.8376 119.4196 108.8152 129.4489 121.7357 118.6776 121.5277 119.793 119.2679 120.5487 120.1834 119.573 120.6139 119.8129 119.1371 120.5518 120.3111 117.7153 121.8809 120.4022 109.9032 109.7968 112.0653 107.7766 108.598 108.5911 121.671 119.6087 118.7201 120.6835 119.8921 119.4242 121.3075 119.2668 119.4253 111.6476 111.272 111.2645 107.7247 107.7045 107.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 11 11 2 2 11 11 2 2 2 5 5 5 1 1 6 6 1 1 3 3 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 1 1 4 4 2 2 16 16 3 3 17 17 6 6 15 15 6 6 6 12 12 12 4 4 18 18 5 5 19 19 9 9 24 1 1 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 2 2 2 2 5 5 5 5 11 11 11 11 11 11 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 3 6 3 6 4 10 4 10 20 21 22 20 21 22 4 7 4 7 8 16 8 16 5 9 5 9 12 17 12 17 1 10 1 10 13 18 13 18 14 19 14 19 12 15 12 15 8 23 8 23 7 23 7 23 26 27 28 26 27 28 14 24 14 24 13 25 13 25 10 25 10 0.985 -179.1434 178.7691 -1.3593 -0.9878 179.1769 -178.7695 1.3952 34.057 152.4439 -86.7905 -148.5277 -30.1408 90.6248 -0.5966 179.4518 179.5205 -0.431 -179.4033 1.0732 0.4536 -179.0699 -0.0052 -179.948 179.9356 -0.0071 0.1275 -179.9183 -179.8078 0.1464 0.6048 -179.5447 -179.4426 0.4078 179.8179 -0.1281 -0.1192 179.9349 179.3811 -1.0791 -0.4356 179.1042 -0.1782 179.9477 179.3537 -0.5204 0.1389 179.9509 -179.8155 -0.0035 -0.1154 -179.9291 179.7598 -0.0539 2.8547 123.2531 -117.5129 -177.0191 -56.6207 62.6133 -0.1206 -179.9429 179.8255 0.0032 0.1889 179.9698 -179.358 0.4229 0.0871 -179.6935 179.9102 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.374925 0.000000 2.229952 1.395092 0.000000 2.229888 2.277322 1.431226 0.000000 1.374877 2.263873 2.277433 1.395130 0.000000 2.514951 1.399553 2.452912 3.622076 3.632333 0.000000 3.556399 2.412114 1.410636 2.616668 3.674418 2.827162 0.000000 3.720829 2.392810 2.802869 4.205617 4.612642 1.397348 2.427038 0.000000 3.556299 3.674342 2.616719 1.410656 2.412051 4.983433 3.393710 5.403899 0.000000 2.514892 3.632330 3.622190 2.453000 1.399548 4.962775 4.983502 6.003558 2.827121 0.000000 1.449628 2.500968 3.632833 3.632735 2.500809 3.100619 4.879690 4.482863 4.879500 3.100340 0.000000 4.120346 2.763752 2.425650 3.822990 4.631396 2.428143 1.399466 1.392796 4.760538 6.014389 5.206731 0.000000 4.120327 4.631405 3.823114 2.425778 2.763780 6.014401 4.760577 6.621741 1.399477 2.428187 5.206560 6.100812 0.000000 3.720910 4.612735 4.205783 2.803015 2.392925 6.003660 5.403971 6.869238 2.426955 1.397530 4.482768 6.621772 1.392687 0.000000 5.003799 3.765785 4.295809 5.695528 6.025167 2.496242 3.788357 1.492974 6.892966 7.397642 5.502081 2.494614 8.114028 8.327815 0.000000 2.853634 2.173172 3.436242 4.446595 4.161843 1.085156 3.912315 2.164872 5.847337 5.366097 2.899924 3.413613 6.753039 6.550927 2.712946 0.000000 4.406734 3.405267 2.176783 2.963523 4.241810 3.913471 1.086418 3.407558 3.281760 5.416519 5.798525 2.157190 4.678941 5.569695 4.651086 4.998615 0.000000 4.406658 4.241796 2.963626 2.176770 3.405179 5.416535 3.281867 5.569777 1.086331 3.913340 5.798371 4.679047 2.156995 3.407300 7.017486 6.380524 2.825843 0.000000 2.863962 4.171362 4.453345 3.440114 2.179386 5.376656 5.853714 6.560515 3.911690 1.084627 2.911786 6.761004 3.408822 2.157836 7.867746 5.576463 6.385137 4.997851 0.000000 2.088534 2.665577 3.969538 4.273762 3.327516 2.797452 5.039530 4.169919 5.598499 4.064770 1.092369 5.104989 6.062372 5.424739 4.976291 2.308638 6.039645 6.436525 3.895886 0.000000 2.089957 3.334465 4.278279 3.968467 2.660378 4.075666 5.605209 5.435956 5.035867 2.784349 1.092123 6.071976 5.097021 4.158156 6.485116 3.895590 6.441935 6.037720 2.301682 1.768912 0.000000 2.067444 2.986210 4.095728 4.101623 2.999051 3.461183 5.295391 4.808544 5.306174 3.485399 1.092796 5.572625 5.591151 4.832777 5.745601 3.170804 6.210679 6.218237 3.211251 1.796531 1.796128 0.000000 5.205479 3.851210 3.406026 4.740919 5.659891 3.413688 2.146579 2.158288 5.513214 7.025950 6.286176 1.087482 6.894985 7.540245 2.705714 4.313146 2.464658 5.248574 7.810784 6.142620 7.154890 6.631191 0.000000 5.205468 5.663174 4.746946 3.410420 3.850522 7.029873 5.521842 7.546425 2.153846 3.408106 6.283685 6.903193 1.086751 2.149849 9.038010 7.805726 5.258973 2.476119 4.299062 7.143579 6.130145 6.647542 7.608113 0.000000 4.642829 5.637235 5.290470 3.890053 3.382687 7.014825 6.487988 7.930065 3.407153 2.151344 5.202523 7.708322 2.148517 1.087066 9.377639 7.495536 6.621719 4.296858 2.478112 6.169635 4.710385 5.494403 8.626162 2.468333 0.000000 5.090687 4.017641 4.805707 6.130879 6.250296 2.647095 4.535680 2.147339 7.411995 7.567148 5.328551 3.359729 8.547897 8.612296 1.095422 2.458258 5.472590 7.652688 7.910006 4.735665 6.349302 5.423616 3.690814 9.521789 9.625388 0.000000 5.800972 4.502315 4.796997 6.219906 6.713206 3.360216 4.026042 2.147109 7.306164 8.102367 6.410231 2.650001 8.593288 8.935814 1.095370 3.694065 4.715055 7.292639 8.646831 5.972291 7.417825 6.575573 2.457479 9.455438 10.003577 1.760467 0.000000 5.443773 4.251914 4.783095 6.157146 6.469692 3.013124 4.269192 2.132520 7.339685 7.823345 5.884424 3.007738 8.551372 8.757808 1.094656 3.133653 5.088086 7.454536 8.273284 5.225613 6.778921 6.279610 3.118112 9.468835 9.798964 1.779472 1.779626 0.000000 1.4189041 0.4260929 0.3290753 -9.89700 -9.89525 -9.89472 -9.89435 -9.89359 -9.89329 -9.89193 -9.88767 -9.88515 -9.88145 -0.92048 -0.77862 -0.77381 -0.72908 -0.68502 -0.67898 -0.66788 -0.62952 -0.61352 -0.56020 -0.55332 -0.52234 -0.51248 -0.46974 -0.45514 -0.44367 -0.42740 -0.40719 -0.40419 -0.39243 -0.38443 -0.38124 -0.37554 -0.36064 -0.35855 -0.35598 -0.33098 -0.31504 -0.31272 -0.30828 -0.29437 -0.29124 -0.27509 -0.24248 -0.22223 -0.18664 -0.17217 -0.05064 -0.02188 0.00448 0.01408 0.07819 0.09318 0.09723 0.10787 0.10988 0.11869 0.12851 0.13148 0.14243 0.14737 0.15062 0.15277 0.15738 0.16776 0.17478 0.18180 0.19203 0.20705 0.21647 0.22157 0.22487 0.23434 0.23796 0.25144 0.25474 0.26737 0.27410 0.27690 0.28387 0.28454 0.29516 0.30565 0.31744 0.33189 0.33809 0.34671 0.35669 0.36125 0.36562 0.37602 0.38080 0.38488 0.39401 0.39808 0.40505 0.40987 0.41229 0.41851 0.42542 0.42824 0.43580 0.44671 0.45555 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AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.408725 0.000000 2.315357 1.437429 0.000000 2.317165 2.325189 1.457339 0.000000 1.409282 2.289575 2.325316 1.440151 0.000000 2.548717 1.412301 2.491111 3.677198 3.671570 0.000000 3.639845 2.455864 1.413958 2.645054 3.727388 2.867556 0.000000 3.786144 2.431998 2.850744 4.276865 4.677956 1.414953 2.478463 0.000000 3.644930 3.725961 2.641425 1.413872 2.464432 5.041397 3.422383 5.478390 0.000000 2.550766 3.671599 3.675878 2.490985 1.411536 5.017100 5.042500 6.081656 2.877298 0.000000 1.460327 2.551855 3.729383 3.731918 2.553349 3.153565 4.974836 4.556841 4.982848 3.159582 0.000000 4.190647 2.798092 2.435674 3.859738 4.682190 2.457875 1.408984 1.429282 4.798005 6.074821 5.290724 0.000000 4.200556 4.685452 3.859215 2.436296 2.808708 6.078606 4.800776 6.704379 1.411685 2.471651 5.305797 6.149256 0.000000 3.775601 4.659537 4.252913 2.826194 2.417198 6.064271 5.457714 6.952659 2.463190 1.412673 4.557417 6.680269 1.422845 0.000000 5.093717 3.834894 4.370386 5.794866 6.119829 2.550093 3.859322 1.519992 6.993045 7.506106 5.600059 2.552141 8.224083 8.440716 0.000000 2.880750 2.194139 3.489337 4.516586 4.209386 1.095899 3.963390 2.178077 5.919997 5.430621 2.945637 3.451898 6.832129 6.623728 2.756769 0.000000 4.500559 3.457807 2.185244 2.988668 4.301883 3.963318 1.095853 3.468106 3.305678 5.479573 5.902986 2.176861 4.715140 5.624785 4.728634 5.059109 0.000000 4.502347 4.296129 2.982231 2.185207 3.464869 5.473319 3.302748 5.640752 1.095862 3.973126 5.907160 4.709539 2.180667 3.456612 7.110597 6.451501 2.839228 0.000000 2.889809 4.216288 4.519487 3.491648 2.196550 5.437706 5.923848 6.644542 3.972377 1.095192 2.961258 6.831812 3.462726 2.181974 7.982858 5.646675 6.459360 5.068161 0.000000 2.108803 2.733742 4.080231 4.383220 3.387829 2.873304 5.151884 4.260273 5.709979 4.129669 1.103372 5.209025 6.167832 5.505183 5.089982 2.378803 6.160111 6.554287 3.951263 0.000000 2.107104 3.396991 4.385377 4.074783 2.717826 4.144823 5.713136 5.527975 5.148700 2.846686 1.102893 6.170953 5.203962 4.236245 6.602205 3.960719 6.559055 6.157736 2.350307 1.782374 0.000000 2.138841 3.082981 4.246662 4.261018 3.109890 3.539355 5.442064 4.908915 5.472059 3.594250 1.107620 5.697667 5.750482 4.960465 5.856038 3.219127 6.370528 6.390415 3.294899 1.795489 1.795023 0.000000 5.286513 3.894767 3.429870 4.792843 5.726356 3.442976 2.171449 2.179987 5.568380 7.102141 6.376106 1.096780 6.961347 7.616712 2.735407 4.346464 2.501843 5.297350 7.895459 6.249128 7.262309 6.759854 0.000000 5.295101 5.728957 4.793040 3.431298 3.903909 7.105315 5.573319 7.641450 2.175768 3.454469 6.389708 6.963336 1.095371 2.180747 9.159264 7.895067 5.306057 2.510662 4.354340 7.256676 6.241851 6.813343 7.687568 0.000000 4.699951 5.692261 5.346861 3.922021 3.413298 7.084304 6.550287 8.022239 3.448792 2.170383 5.278997 7.775783 2.181244 1.095960 9.499659 7.577223 6.684460 4.352180 2.502740 6.251468 4.787526 5.617734 8.711453 2.499402 0.000000 5.130714 4.062167 4.902129 6.244250 6.323979 2.655258 4.659415 2.183231 7.540434 7.650725 5.343436 3.476970 8.675196 8.718703 1.103770 2.398498 5.619207 7.792298 7.983527 4.695081 6.348316 5.520981 3.809078 9.667930 9.736947 0.000000 5.778412 4.493008 4.871782 6.301864 6.729874 3.301904 4.191924 2.180518 7.422622 8.118203 6.333966 2.849786 8.692458 8.990652 1.106377 3.553518 4.935164 7.448006 8.635021 5.922966 7.381822 6.450333 2.751540 9.585399 10.057279 1.784921 0.000000 5.740061 4.469370 4.875873 6.302543 6.710432 3.269001 4.222456 2.180621 7.435012 8.098112 6.282976 2.889974 8.698186 8.982337 1.106635 3.503217 4.980185 7.473899 8.607230 5.692893 7.210863 6.674901 2.823506 9.597752 10.047689 1.784900 1.779062 0.000000 1.3569015 0.4158981 0.3196322 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6314 LenP2D= 21581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.992874436537 -595.074235069202 -0.081360632666 -595.198997692005 -0.124762622803 -594.903621476058 0.295376215947 -595.211857348445 -0.308235872387 -595.244534741308 -0.032677392863 -595.244686240539 -0.000151499231 -595.244687529229 -0.000001288690 -595.244690314667 -0.000002785438 -595.244670478517 0.000019836150 -595.244670690726 -0.000000212209 -595.244670640144 0.000000050582 -595.244670749798 -0.000000109655 -595.244670754658 -0.000000004859 -595.244670754697 -0.000000000039 -595.244670754730 -0.000000000033 -595.244670754741 -0.000000000011 -595.244670755 17 5.931482677918e+02 -3.214052909062e+03 1.109872159174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37392933e-01 8.03224149e-01 -2.24793057e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001179996 0.038983336 -0.006734426 0.010846667 0.012999088 -0.000245759 0.011389295 -0.037913168 0.000238212 -0.014254491 -0.036964304 0.000301069 -0.011495041 0.013884267 0.000597772 -0.005566642 0.004150841 0.000009998 -0.006601879 -0.003034209 -0.000719418 0.011311581 0.015180455 0.002412446 0.006481788 -0.004093722 -0.000014198 -0.001672426 0.007153871 0.000126275 0.000222222 -0.004744469 0.002219483 -0.010556090 -0.020572159 -0.000428054 0.000695918 -0.019438267 -0.000041451 -0.009703881 0.014700090 -0.000234171 0.007260680 0.001954116 0.003232703 0.003337951 0.006033321 0.000809921 -0.002522200 -0.006123283 0.000122994 0.002084616 -0.006319520 -0.000004685 -0.001421888 0.006907922 0.000320462 0.005287610 0.004162095 -0.001698232 -0.005179379 0.004109922 -0.001542408 0.000386404 0.011357213 0.005975626 0.005327922 -0.002802170 0.000468109 -0.004216936 -0.004206555 0.000046041 -0.005703019 0.002059540 -0.000009595 0.002456939 0.006035052 0.000427359 0.004342256 -0.004548815 0.000493386 0.006282027 0.001089513 -0.006129457 0.038983336 0.009713963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.255964253809 -595.256884132868 -0.000919879059 -595.256883813248 0.000000319620 -595.256883222699 0.000000590549 -595.256883098164 0.000000124535 -595.256883428428 -0.000000330264 -595.256883505462 -0.000000077034 -595.256883513404 -0.000000007943 -595.256883513594 -0.000000000190 -595.256883513630 -0.000000000036 -595.256883513642 -0.000000000012 -595.256883514 11 5.921335408608e+02 -3.184999485206e+03 1.095970758889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.042065 -9.940146 -9.936488 -9.936047 -9.910729 -9.902570 -9.902271 -9.900723 -9.900113 -9.900009 -9.899620 -9.899209 -9.894089 -9.891362 -9.888606 -0.901017 -0.770081 -0.764781 -0.718376 -0.678598 -0.675790 -0.664620 -0.625343 -0.610331 -0.557083 -0.546242 -0.517978 -0.510989 -0.465934 -0.452597 -0.441749 -0.416913 -0.406525 -0.401487 -0.391851 -0.382667 -0.379558 -0.368743 -0.357559 -0.355063 -0.351246 -0.333846 -0.316019 -0.313417 -0.303600 -0.293280 -0.290781 -0.272316 -0.240896 -0.221873 -0.184717 -0.173293 -0.052216 -0.025423 -0.005553 0.007697 0.074572 0.087745 0.094715 0.098647 0.103125 0.113080 0.122664 0.125801 0.136827 0.139175 0.142821 0.150765 0.153094 0.160525 0.172422 0.183600 0.186809 0.197763 0.211224 0.218101 0.219340 0.224349 0.236064 0.246703 0.254082 0.256421 0.266613 0.269456 0.270974 0.283099 0.293190 0.304893 0.314191 0.320597 0.328449 0.345179 0.351526 0.360175 0.365772 0.366516 0.369524 0.379773 0.381929 0.393102 0.395103 0.396842 0.407140 0.409895 0.417944 0.425082 0.431937 0.440376 0.448277 0.459674 0.469373 0.481116 0.497061 0.509841 0.517698 0.521964 0.543618 0.568266 0.592018 0.612254 0.618432 0.629953 0.643966 0.655453 0.659666 0.690400 0.711038 0.727531 0.752194 0.799207 0.832148 0.840081 0.877371 0.894849 0.930329 0.937609 0.957410 0.973318 0.989757 0.997804 1.006047 1.015011 1.048084 1.053489 1.070962 1.099787 1.106087 1.111860 1.141540 1.171296 1.173487 1.186729 1.200543 1.231737 1.256087 1.288356 1.304138 1.358125 1.436868 1.469239 1.534222 22.280127 22.461374 22.526323 22.561275 22.586272 22.592033 22.617029 22.645546 22.669618 22.690543 22.729038 22.741350 22.785355 22.822265 31.552353 22.045459 15.957500 15.953470 15.953362 15.956779 15.952241 15.954983 15.951782 15.956493 15.955110 15.955111 15.954057 15.956269 15.955213 15.956044 1.808054 1.556249 1.510759 1.510559 1.573703 1.625551 1.581690 1.624847 1.575706 1.491461 1.564121 1.454658 1.427345 1.186177 1.474429 1.408371 1.033985 1.364868 1.235334 1.190961 1.273065 1.427605 0.923065 1.379884 1.239322 0.998753 1.218001 1.425965 1.447956 0.991555 1.452252 1.478584 1.214187 1.114810 1.153589 1.262498 1.452983 1.391881 1.470029 1.560427 1.479372 1.231864 1.396216 1.106878 1.557965 1.187309 1.246901 1.194880 1.297416 1.150420 1.770443 1.222387 1.135909 1.042725 1.034799 1.293990 0.959687 1.033587 1.480707 1.459428 1.310772 1.346257 1.336139 1.371139 1.248733 1.472266 1.541989 1.314318 1.621820 1.497898 1.323038 1.312008 1.354289 1.545428 1.961766 1.656075 1.370000 2.027948 1.491895 1.441651 2.120092 1.704761 1.743461 1.903422 1.640979 2.012689 1.752145 1.610353 2.068338 1.985096 2.125537 1.800667 1.653391 2.029591 2.144339 1.803998 2.071765 1.482809 2.445496 2.095670 1.589848 2.203663 1.546930 2.396455 2.392295 2.993325 1.919591 2.153980 2.742433 3.130009 2.262417 2.838369 2.376124 2.859612 2.191000 2.382952 2.350460 3.052628 3.098126 2.905571 2.914194 2.912305 2.921994 2.890302 2.745761 2.952215 2.799289 2.716476 2.747787 2.542553 2.697629 2.863110 2.785735 2.624349 2.767230 2.865453 2.662053 2.682475 2.875997 2.879797 2.634088 2.760200 2.817886 2.902690 2.896082 4.234603 57.410940 57.408418 57.398692 57.405966 57.405876 57.405151 57.409279 57.397561 57.397251 57.399946 57.399520 57.394124 57.384615 57.381711 80.071218 5.921335408608D+02 PT2002.200S 2017-07-20T12:46:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.217684 0.245458 0.177686 0.193367 0.229920 -0.569868 -0.404026 0.526120 -0.412789 -0.385025 -0.655405 -0.446453 -0.257491 -0.232495 -0.824731 0.240866 0.235235 0.235701 0.233977 0.236216 0.236150 0.242833 0.235044 0.226957 0.227279 0.221661 0.224986 0.236512 0.00000 -9.90257 -9.90227 -9.90072 -9.90011 -9.90001 -9.89962 -9.89921 -9.89409 -9.89136 -9.88861 -0.90102 -0.77008 -0.76478 -0.71838 -0.67860 -0.67579 -0.66462 -0.62534 -0.61033 -0.55708 -0.54624 -0.51798 -0.51099 -0.46593 -0.45260 -0.44175 -0.41691 -0.40652 -0.40149 -0.39185 -0.38267 -0.37956 -0.36874 -0.35756 -0.35506 -0.35125 -0.33385 -0.31602 -0.31342 -0.30360 -0.29328 -0.29078 -0.27232 -0.24090 -0.22187 -0.18472 -0.17329 -0.05222 -0.02542 -0.00555 0.00770 0.07457 0.08774 0.09471 0.09865 0.10313 0.11308 0.12266 0.12580 0.13683 0.13917 0.14282 0.15076 0.15309 0.16053 0.17242 0.18360 0.18681 0.19776 0.21122 0.21810 0.21934 0.22435 0.23606 0.24670 0.25408 0.25642 0.26661 0.26946 0.27097 0.28310 0.29319 0.30489 0.31419 0.32060 0.32845 0.34518 0.35153 0.36018 0.36577 0.36652 0.36952 0.37977 0.38193 0.39310 0.39510 0.39684 0.40714 0.40989 0.41794 0.42508 0.43194 0.44038 0.44828 0.45967 0.46937 0.48112 0.49706 0.50984 0.51770 0.52196 0.54362 0.56827 0.59202 0.61225 0.61843 0.62995 0.64397 0.65545 0.65967 0.69040 0.71104 0.72753 0.75219 0.79921 0.83215 0.84008 0.87737 0.89485 0.93033 0.93761 0.95741 0.97332 0.98976 0.99780 1.00605 1.01501 1.04808 1.05349 1.07096 1.09979 1.10609 1.11186 1.14154 1.17130 1.17349 1.18673 1.20054 1.23174 1.25609 1.28836 1.30414 1.35812 1.43687 1.46924 1.53422 22.28013 22.46137 22.52632 22.56127 22.58627 22.59203 22.61703 22.64555 22.66962 22.69054 22.72904 22.74135 22.78535 22.82226 31.55235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04207 -9.94015 -9.93649 -9.93605 -9.91073 -9.90257 -9.90227 -9.90072 -9.90011 -9.90001 -9.89962 -9.89921 -9.89409 -9.89136 -9.88861 -0.90102 -0.77008 -0.76478 -0.71838 -0.67860 -0.67579 -0.66462 -0.62534 -0.61033 -0.55708 -0.54624 -0.51798 -0.51099 -0.46593 -0.45260 -0.44175 -0.41691 -0.40652 -0.40149 -0.39185 -0.38267 -0.37956 -0.36874 -0.35756 -0.35506 -0.35125 -0.33385 -0.31602 -0.31342 -0.30360 -0.29328 -0.29078 -0.27232 -0.24090 -0.22187 -0.18472 -0.17329 -0.05222 -0.02542 -0.00555 0.00770 0.07457 0.08774 0.09471 0.09865 0.10313 0.11308 0.12266 0.12580 0.13683 0.13917 0.14282 0.15076 0.15309 0.16053 0.17242 0.18360 0.18681 0.19776 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15910 0.83110 0.81456 0.72561 0.96352 0.96064 1.17828 0.12671 0.06632 0.42303 1.17434 0.81383 0.76101 0.32517 0.89287 0.88065 0.81591 -0.06694 -0.05051 0.20825 1.17427 0.81382 0.74708 0.45256 0.90957 0.90693 0.81964 -0.12493 -0.10951 0.22889 1.17428 0.81381 0.74847 0.44096 0.91287 0.90566 0.81252 -0.11775 -0.11901 0.22868 1.17434 0.81385 0.76079 0.32910 0.88418 0.88668 0.81802 -0.07490 -0.03273 0.20936 1.17430 0.81403 0.74165 0.55590 0.90342 0.92912 0.80981 0.15878 0.21494 0.27662 1.17437 0.81402 0.74901 0.55480 0.91885 0.93677 0.75969 0.07836 0.16729 0.24550 1.17443 0.81404 0.75732 0.39568 0.89762 0.91209 0.75643 -0.14859 -0.26089 0.20839 1.17437 0.81404 0.74947 0.55658 0.91587 0.93686 0.76223 0.06737 0.17867 0.24615 1.17431 0.81413 0.74473 0.53240 0.90304 0.93484 0.79878 0.04121 0.16135 0.26807 1.17421 0.81441 0.73281 0.71259 0.96812 0.77347 0.95921 0.20805 0.09040 0.21558 1.17436 0.81408 0.74657 0.55647 0.91890 0.91258 0.78744 0.12734 0.08366 0.26428 1.17439 0.81417 0.75113 0.52583 0.91905 0.91515 0.77579 0.06778 0.05131 0.26068 1.17442 0.81415 0.75405 0.53684 0.93133 0.90801 0.75998 0.12191 -0.02444 0.25264 1.17420 0.81431 0.72308 0.73449 0.87729 0.92886 0.92380 0.15997 0.25326 0.23132 0.51624 0.24827 0.51625 0.25158 0.51619 0.25070 0.51588 0.25462 0.51132 0.25217 0.51139 0.25289 0.50995 0.25074 0.51609 0.25897 0.51618 0.26237 0.51621 0.26330 0.51205 0.26744 0.50830 0.26282 0.50802 0.26161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248874 0.245429 0.181689 0.199499 0.231302 -0.578564 -0.398660 0.493483 -0.401629 -0.372846 -0.648849 -0.385685 -0.255273 -0.228887 -0.820578 0.235490 0.232164 0.233117 0.229500 0.236510 0.235718 0.239309 0.224940 0.221448 0.220496 0.220512 0.228874 0.230368 0.00000 2.58423172e-01 8.01309484e-01 2.03570825e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6568 2.0367 0.0517 2.1406 -79.3183 -73.1054 -94.8669 -0.7444 -0.0827 0.2815 3.1119 9.3248 -12.4367 -0.7444 -0.0827 0.2815 -7.6098 2.0138 2.0078 -8.9067 -3.3691 0.0461 1.4651 1.3499 0.0534 -0.1541 -3180.7172 -998.8658 -118.4750 -17.8250 0.0422 -5.0706 -6.8155 1.1742 -6.0857 -704.5843 -647.3111 -220.6522 -3.1752 1.3617 -5.1189 0 -595.2568835 7.076E-9 3.948E-5 2.3136305,6.93273,-9.2463605,-0.5534328,-0.0615173,0.2092932 C01 [X(C14H13N1)] 0.2584232 0.8013095 0.0203571 @ -0.000028582 0.000105823 0.000010025 -0.000072113 -0.000105989 -0.000020125 -0.000057342 0.000077013 -0.000031671 0.000034277 0.000059455 0.000025825 0.000082170 -0.000057070 0.000000730 0.000063744 0.000024200 0.000011287 0.000065606 -0.000033699 -0.000070028 -0.000004972 0.000097905 0.000120809 -0.000027512 -0.000037772 0.000011254 -0.000027552 0.000018078 0.000005196 -0.000008159 -0.000106551 -0.000027194 -0.000028273 -0.000031494 -0.000018953 0.000016626 -0.000009710 -0.000004493 0.000009070 0.000010016 0.000000025 -0.000042139 -0.000000544 0.000056685 -0.000013636 -0.000023165 0.000030034 0.000006037 0.000001574 0.000019947 -0.000000917 0.000001012 0.000001417 0.000002304 -0.000008887 -0.000005007 -0.000009917 0.000022132 -0.000002556 0.000009673 0.000019631 -0.000001119 0.000000525 0.000009475 -0.000005033 -0.000004828 0.000008306 0.000042599 0.000007860 -0.000003808 -0.000001543 0.000005737 -0.000004036 -0.000004336 -0.000008799 -0.000009617 -0.000052797 0.000002208 -0.000008392 -0.000037744 0.000028907 -0.000013886 -0.000053235 182.15649999999994 AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000146893 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10627.inp" -scrdir="/scratch/" chk=000146893-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 000146893 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000041 0.013783 0.003098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.393872e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.6382841943 176 412 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.408725 0.000000 2.315357 1.437429 0.000000 2.317165 2.325190 1.457339 0.000000 1.409282 2.289575 2.325316 1.440151 0.000000 2.548717 1.412300 2.491110 3.677198 3.671570 0.000000 3.639845 2.455864 1.413958 2.645054 3.727388 2.867555 0.000000 3.786144 2.431998 2.850744 4.276866 4.677956 1.414954 2.478463 0.000000 3.644930 3.725961 2.641426 1.413872 2.464431 5.041397 3.422383 5.478391 0.000000 2.550767 3.671600 3.675879 2.490986 1.411536 5.017100 5.042501 6.081657 2.877298 0.000000 1.460327 2.551855 3.729383 3.731919 2.553350 3.153565 4.974836 4.556841 4.982849 3.159582 0.000000 4.190647 2.798092 2.435674 3.859738 4.682190 2.457875 1.408984 1.429282 4.798006 6.074821 5.290724 0.000000 4.200556 4.685452 3.859215 2.436296 2.808708 6.078605 4.800776 6.704379 1.411685 2.471651 5.305797 6.149256 0.000000 3.775601 4.659537 4.252913 2.826194 2.417197 6.064270 5.457714 6.952659 2.463190 1.412672 4.557417 6.680269 1.422845 0.000000 5.093718 3.834894 4.370386 5.794866 6.119830 2.550093 3.859321 1.519992 6.993045 7.506107 5.600060 2.552141 8.224082 8.440716 0.000000 2.880750 2.194138 3.489337 4.516586 4.209386 1.095898 3.963389 2.178077 5.919997 5.430621 2.945637 3.451897 6.832129 6.623728 2.756770 0.000000 4.500559 3.457807 2.185244 2.988668 4.301884 3.963318 1.095853 3.468107 3.305679 5.479574 5.902987 2.176861 4.715140 5.624785 4.728634 5.059109 0.000000 4.502347 4.296129 2.982231 2.185206 3.464868 5.473318 3.302748 5.640753 1.095862 3.973127 5.907161 4.709539 2.180667 3.456612 7.110597 6.451501 2.839227 0.000000 2.889810 4.216289 4.519487 3.491648 2.196550 5.437706 5.923849 6.644543 3.972377 1.095192 2.961259 6.831813 3.462726 2.181974 7.982859 5.646675 6.459360 5.068161 0.000000 2.108803 2.733742 4.080231 4.383221 3.387830 2.873304 5.151884 4.260274 5.709979 4.129669 1.103371 5.209025 6.167832 5.505183 5.089982 2.378803 6.160111 6.554287 3.951263 0.000000 2.107104 3.396991 4.385378 4.074784 2.717827 4.144823 5.713136 5.527975 5.148700 2.846687 1.102893 6.170953 5.203962 4.236245 6.602205 3.960719 6.559056 6.157737 2.350308 1.782374 0.000000 2.138841 3.082981 4.246662 4.261018 3.109890 3.539355 5.442064 4.908915 5.472060 3.594251 1.107620 5.697667 5.750482 4.960465 5.856039 3.219127 6.370529 6.390415 3.294900 1.795489 1.795024 0.000000 5.286513 3.894767 3.429870 4.792844 5.726357 3.442976 2.171449 2.179987 5.568381 7.102142 6.376107 1.096780 6.961347 7.616713 2.735407 4.346465 2.501844 5.297350 7.895460 6.249128 7.262310 6.759855 0.000000 5.295101 5.728957 4.793040 3.431297 3.903908 7.105315 5.573319 7.641450 2.175767 3.454469 6.389707 6.963336 1.095370 2.180747 9.159263 7.895066 5.306057 2.510662 4.354339 7.256675 6.241851 6.813343 7.687568 0.000000 4.699950 5.692260 5.346861 3.922021 3.413297 7.084304 6.550286 8.022239 3.448792 2.170382 5.278997 7.775783 2.181244 1.095959 9.499658 7.577222 6.684460 4.352180 2.502739 6.251467 4.787526 5.617734 8.711453 2.499402 0.000000 5.130714 4.062167 4.902128 6.244250 6.323979 2.655258 4.659414 2.183231 7.540435 7.650725 5.343436 3.476969 8.675196 8.718703 1.103770 2.398499 5.619208 7.792297 7.983528 4.695081 6.348316 5.520980 3.809078 9.667930 9.736946 0.000000 5.778412 4.493008 4.871782 6.301865 6.729874 3.301904 4.191924 2.180517 7.422623 8.118203 6.333966 2.849786 8.692458 8.990652 1.106376 3.553518 4.935164 7.448006 8.635021 5.922966 7.381823 6.450333 2.751540 9.585399 10.057279 1.784921 0.000000 5.740061 4.469370 4.875873 6.302543 6.710433 3.269001 4.222456 2.180621 7.435013 8.098112 6.282976 2.889974 8.698186 8.982338 1.106635 3.503217 4.980185 7.473899 8.607231 5.692893 7.210863 6.674901 2.823507 9.597751 10.047688 1.784900 1.779063 0.000000 C14H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3569014 0.4158980 0.3196322 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= 6786 NPrTT= 34807 LenC2= 6314 LenP2D= 21581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.66D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.021476771810 -595.085006530995 -0.063529759185 -595.200000559781 -0.114994028786 -594.807550645861 0.392449913920 -595.213248199265 -0.405697553403 -595.256297963412 -0.043049764147 -595.256851451668 -0.000553488256 -595.256885263348 -0.000033811680 -595.256887853867 -0.000002590519 -595.256884369151 0.000003484716 -595.256884336680 0.000000032471 -595.256884546277 -0.000000209597 -595.256884640176 -0.000000093899 -595.256884645403 -0.000000005226 -595.256884645607 -0.000000000204 -595.256884645627 -0.000000000020 -595.256884645633 -0.000000000006 -595.256884646 17 5.921335279901e+02 -3.184999398314e+03 1.095970701484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 6.90D+02 1.92D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 9.11D+01 1.49D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 6.72D-01 1.00D-01. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 2.21D-04 1.30D-03. 59 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 2.57D-08 1.50D-05. 9 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 1.37D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 1.01D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.458 -0.259 164.174 -0.205 0.878 70.660 500.028 -3.837 350.878 -0.504 1.238 108.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.200S 2017-07-20T12:53:18.000+02:00 -14.04206 -9.94015 -9.93649 -9.93605 -9.91073 -9.90257 -9.90227 -9.90072 -9.90011 -9.90001 -9.89962 -9.89921 -9.89409 -9.89136 -9.88861 -0.90102 -0.77008 -0.76478 -0.71838 -0.67860 -0.67579 -0.66462 -0.62534 -0.61033 -0.55708 -0.54624 -0.51798 -0.51099 -0.46593 -0.45260 -0.44175 -0.41691 -0.40653 -0.40149 -0.39185 -0.38267 -0.37956 -0.36874 -0.35756 -0.35506 -0.35125 -0.33385 -0.31602 -0.31342 -0.30360 -0.29328 -0.29078 -0.27232 -0.24090 -0.22187 -0.18472 -0.17329 -0.05222 -0.02542 -0.00555 0.00770 0.07457 0.08774 0.09471 0.09865 0.10313 0.11308 0.12266 0.12580 0.13683 0.13917 0.14282 0.15076 0.15309 0.16053 0.17242 0.18360 0.18681 0.19776 0.21122 0.21810 0.21934 0.22435 0.23606 0.24670 0.25408 0.25642 0.26661 0.26945 0.27097 0.28309 0.29319 0.30489 0.31419 0.32059 0.32845 0.34518 0.35153 0.36017 0.36577 0.36652 0.36952 0.37977 0.38193 0.39310 0.39510 0.39684 0.40714 0.40989 0.41794 0.42508 0.43194 0.44037 0.44828 0.45967 0.46938 0.48111 0.49706 0.50984 0.51770 0.52196 0.54362 0.56826 0.59202 0.61225 0.61843 0.62995 0.64397 0.65545 0.65967 0.69040 0.71104 0.72753 0.75219 0.79921 0.83215 0.84008 0.87737 0.89485 0.93033 0.93761 0.95741 0.97332 0.98976 0.99780 1.00604 1.01501 1.04808 1.05349 1.07096 1.09979 1.10609 1.11186 1.14154 1.17129 1.17348 1.18673 1.20054 1.23174 1.25609 1.28835 1.30414 1.35812 1.43687 1.46924 1.53422 22.28013 22.46137 22.52632 22.56127 22.58627 22.59203 22.61703 22.64555 22.66962 22.69054 22.72904 22.74135 22.78535 22.82226 31.55235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248852 0.245417 0.181680 0.199489 0.231268 -0.578562 -0.398663 0.493500 -0.401626 -0.372821 -0.648862 -0.385685 -0.255273 -0.228883 -0.820581 0.235493 0.232164 0.233117 0.229499 0.236510 0.235720 0.239314 0.224941 0.221448 0.220496 0.220511 0.228873 0.230368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.248852 0.245417 0.181680 0.199489 0.231268 -0.343069 -0.166499 0.493500 -0.168509 -0.143321 0.062683 -0.160744 -0.033825 -0.008387 -0.140829 0.00000 2.60392834e-01 8.00868752e-01 8.28189683e-03 2.62457728e+02 -2.59426547e-01 1.64174391e+02 -2.05227542e-01 8.78091873e-01 7.06599362e+01 -0.0008 0.0002 0.0003 6.3735 7.6267 9.9579 44.0309 45.3234 81.5402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0160 45.2992 81.5324 121.0657 143.3187 179.5938 210.4480 259.2932 313.0693 327.1156 341.7214 393.9442 433.3016 454.8643 536.8587 541.6987 572.8300 581.9139 599.9203 603.0295 700.5502 725.9402 732.9124 752.1963 773.3259 803.4415 818.7418 852.5061 862.5937 917.2767 932.8675 951.7639 970.7837 987.4931 1000.9180 1018.3732 1044.6122 1051.0367 1115.4262 1118.6012 1129.8764 1139.5254 1170.1638 1199.2771 1241.9570 1255.2691 1305.4291 1321.9594 1354.6847 1389.5637 1395.6269 1405.6631 1430.7906 1455.5767 1458.9130 1468.2966 1470.7880 1475.3006 1482.2017 1492.0044 1504.9279 1579.6784 1589.7571 1614.9472 1641.9633 2970.6903 2973.5901 3051.2786 3059.2649 3080.0653 3095.4133 3119.6705 3124.5374 3130.3577 3133.1679 3145.5591 3146.6582 3163.2652 1.0445 1.0591 3.7787 3.0308 3.6374 3.7947 3.8758 2.6102 5.0474 3.0772 4.1467 4.9356 2.8859 3.0615 5.2287 5.2350 3.8030 4.9053 5.3339 3.4418 5.5641 5.3039 2.3906 1.7921 2.6177 4.9346 1.4226 1.5259 1.4578 2.6375 1.3967 1.3495 1.3071 5.1938 1.6171 2.0691 1.5414 3.7349 1.3112 1.6210 1.5629 1.3963 1.0957 1.9408 2.5025 1.9261 1.7622 2.0564 2.9495 4.1624 1.3103 4.3811 1.6548 2.6272 1.8995 1.0466 1.9125 1.1329 1.3076 1.5561 2.8154 6.9854 6.6768 7.2742 7.5257 1.0393 1.0370 1.0976 1.0949 1.0987 1.1005 1.0870 1.0846 1.0915 1.0891 1.0965 1.0953 1.1002 0.0012 0.0013 0.0148 0.0262 0.0440 0.0721 0.1011 0.1034 0.2915 0.1940 0.2853 0.4513 0.3192 0.3732 0.8879 0.9051 0.7352 0.9787 1.1310 0.7374 1.6089 1.6468 0.7566 0.5974 0.9224 1.8768 0.5618 0.6534 0.6391 1.3075 0.7161 0.7203 0.7258 2.9840 0.9545 1.2643 0.9910 2.4309 0.9612 1.1950 1.1756 1.0682 0.8840 1.6446 2.2743 1.7882 1.7694 2.1174 3.1891 4.7354 1.5037 5.1003 1.9960 3.2796 2.3820 1.3294 2.4375 1.4528 1.6926 2.0409 3.7569 10.2702 9.9422 11.1777 11.9543 5.4038 5.4024 6.0206 6.0377 6.1414 6.2124 6.2329 6.2388 6.3015 6.2991 6.3923 6.3896 6.4861 0.5624 0.0681 1.0629 5.0853 0.0336 0.4125 0.1003 0.4402 0.4957 0.9566 0.6126 0.1928 12.8755 1.3476 5.5007 2.7702 0.9967 3.6346 1.2934 3.4847 3.0472 0.9277 37.2777 57.6406 23.0624 1.9267 38.6158 0.6646 8.7219 7.4457 2.2609 0.5976 0.0254 2.3000 19.1309 9.7506 12.7440 2.7703 6.0760 20.6272 9.9278 6.7527 4.1727 9.8332 4.2519 30.4690 8.1998 39.8514 20.0189 11.9974 8.5989 28.6002 12.7076 15.4782 6.7640 12.9201 40.8713 46.0887 27.3821 43.4363 5.1009 1.1624 0.0808 61.5430 24.0552 75.2958 53.5293 21.9079 26.4480 20.8816 10.6285 10.9608 0.2952 20.7184 4.2679 4.8283 52.7843 34.7444 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 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