Gaussian 09 GINC-KIMIK2035 CBGUSER 000240810 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2439.inp" -scrdir="/scratch/" chk=000240810.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240810 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 18 18 18 13 32 8 14 25 14 17 16 17 17 33 34 7 9 10 13 19 20 11 12 11 21 12 22 23 24 26 27 15 16 28 18 29 30 31 1.444 0.9741 1.432 1.3974 1.0229 1.3728 1.3853 1.3641 1.3871 1.3851 1.0094 1.0086 1.5002 1.4034 1.4029 1.5315 1.1109 1.1109 1.4124 1.4047 1.3933 1.0897 1.3947 1.0901 1.0873 1.0934 1.1039 1.1037 1.4211 1.4029 1.0807 1.4914 1.0998 1.1035 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 13 8 8 14 14 16 17 17 33 7 7 9 6 6 6 13 13 19 2 2 11 6 6 11 6 6 12 8 8 9 8 8 10 1 1 1 7 7 26 2 2 3 14 14 16 4 4 15 3 3 4 16 16 16 29 29 30 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 32 14 25 25 17 17 33 34 34 9 10 10 13 19 20 19 20 20 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 7 26 27 26 27 27 3 15 15 16 28 28 15 18 18 4 5 5 29 30 31 30 31 31 110.1991 128.1752 115.6587 115.9077 116.0751 116.4907 118.6772 118.9943 117.3594 120.3858 120.4302 119.1831 110.7777 111.4345 111.5913 109.3606 109.2504 104.2092 116.4211 123.5481 119.9867 120.6382 119.9018 119.4595 120.9707 119.8285 119.2008 119.7112 120.7914 119.4958 119.5086 120.7453 119.7452 104.1412 108.8947 109.1251 112.2015 112.2106 110.0339 120.0665 118.321 121.6107 118.1805 121.5628 120.2566 122.0054 116.6966 121.2973 125.6077 116.9579 117.4018 111.1446 112.0161 111.287 107.1625 107.7332 107.267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 25 25 8 8 25 25 17 17 14 14 17 17 16 16 33 33 34 34 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 19 19 19 20 20 20 2 2 12 12 2 2 11 11 6 6 21 21 6 6 22 22 2 2 3 3 14 14 28 28 4 4 4 15 15 15 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 13 13 13 8 8 8 8 14 14 14 14 14 14 17 17 16 16 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 7 26 27 11 12 11 12 3 15 3 15 2 15 4 5 15 18 3 5 3 4 3 4 13 19 20 13 19 20 11 21 11 21 12 22 12 22 1 26 27 1 26 27 1 26 27 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 16 28 16 28 4 18 4 18 29 30 31 29 30 31 177.8766 -62.2489 57.8789 -158.9526 23.4675 14.9179 -162.6621 -0.2121 179.3097 -174.0696 5.4522 -179.7767 0.7177 -1.9771 175.8809 -0.9111 179.3934 2.0802 -175.7692 168.6135 -13.3481 14.1909 -167.7706 -91.6017 146.4013 30.3631 88.0576 -33.9394 -149.9776 179.9095 -0.353 0.246 179.9836 -179.6652 0.2955 -0.0019 179.9588 178.8169 61.2027 -63.2902 -57.9801 -175.5944 59.9128 55.4916 -62.1227 173.3845 -177.8382 2.6335 -0.1668 -179.6951 177.9037 -2.4456 0.4059 -179.9433 -0.1614 179.373 -179.9001 -0.3657 -0.3226 -179.9769 179.7164 0.0621 -179.2431 0.871 0.2709 -179.615 -0.1692 179.5124 179.7182 -0.6001 -119.4964 0.3489 120.4258 60.8058 -179.3489 -59.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8299 LenP2D= 26813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.38D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00382 0.00726 0.00868 0.00996 0.01135 0.01487 0.01520 0.01530 0.01738 0.01784 0.01865 0.01898 0.01915 0.01934 0.01978 0.02020 0.02066 0.02075 0.02087 0.02104 0.02112 0.02127 0.02183 0.04240 0.04801 0.05428 0.05716 0.06141 0.07333 0.07442 0.09289 0.11038 0.12747 0.13485 0.15595 0.15991 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16017 0.16024 0.16083 0.17194 0.21945 0.22013 0.22890 0.23125 0.23280 0.23708 0.24302 0.24902 0.24990 0.24998 0.25004 0.25072 0.25481 0.29350 0.32487 0.32506 0.32913 0.33069 0.33262 0.33296 0.33318 0.33720 0.33788 0.34216 0.34795 0.34858 0.35099 0.35882 0.37478 0.40530 0.40786 0.41143 0.41949 0.43448 0.43815 0.44151 0.44723 0.44922 0.45530 0.46129 0.46420 0.46568 0.46985 0.48519 0.48894 0.50187 0.51775 0.52724 0.59395 RFO step: Lambda=-5.66229892D-07. 1 2 3 0.00212103 0.00000461 0.00000000 0.00000198 0.00000080 0.00000080 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 R31 R32 R33 R34 R35 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 A52 A53 A54 A55 A56 A57 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 2.78407 1.87072 2.68275 2.63289 1.93124 2.58094 2.59408 2.59332 2.59658 2.60117 1.92015 1.91946 2.87370 2.68078 2.67887 2.90937 2.08932 2.08952 2.69059 2.68536 2.65970 2.07296 2.66548 2.07409 2.07609 2.06009 2.09986 2.09958 2.70284 2.66464 2.06830 2.85989 2.08960 2.08008 2.08941 1.91162 2.29960 1.99475 1.98883 2.02411 2.02188 2.07154 2.08821 2.12341 2.11413 2.11774 2.05085 1.95199 1.93581 1.93633 1.88347 1.88296 1.87015 2.03868 2.17068 2.07381 2.11514 2.08592 2.08209 2.13431 2.07814 2.07069 2.10608 2.08973 2.08736 2.08618 2.07177 2.12524 1.86061 1.93838 1.93872 1.91716 1.91758 1.89148 2.09594 2.06780 2.11944 2.05810 2.11850 2.10658 2.12439 2.03599 2.12280 2.21844 2.03405 2.03069 1.93966 1.91127 1.94020 1.89833 1.87404 1.89924 3.13580 -1.05939 1.04711 3.13901 -0.00810 -0.00448 3.13159 -0.00652 3.13698 3.13697 -0.00272 -3.13877 0.00086 0.00021 -3.13930 0.00060 3.14116 -0.00094 3.13857 -3.14025 0.00320 -0.00482 3.13863 -1.57026 2.60936 0.53301 1.53794 -0.56563 -2.64198 3.10985 -0.04059 0.00042 3.13316 -3.10925 0.04203 0.00011 -3.13179 3.13744 1.03576 -1.04342 -1.01194 -3.11362 1.09039 1.00334 -1.09834 3.10567 3.13777 0.00132 0.00138 -3.13507 -3.13682 0.00086 -0.00085 3.13682 -0.00118 3.13528 -3.13394 0.00252 0.00011 -3.13744 3.13206 -0.00549 3.13852 -0.00359 -0.00114 3.13994 0.00036 -3.14015 -3.14072 0.00196 -2.08384 0.01386 2.11304 1.05672 -3.12876 -1.02959 -0.00008 0.00014 -0.00015 -0.00007 0.00004 0.00000 -0.00005 0.00002 -0.00004 0.00004 -0.00003 -0.00004 -0.00004 0.00005 -0.00002 0.00005 -0.00002 -0.00002 0.00003 0.00007 -0.00008 0.00002 -0.00002 0.00003 0.00003 0.00000 0.00004 0.00004 0.00004 0.00001 0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00015 0.00007 -0.00003 -0.00004 0.00005 0.00002 -0.00004 -0.00003 0.00007 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00007 0.00001 0.00001 0.00005 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00007 -0.00002 0.00005 0.00001 0.00006 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00008 0.00001 0.00002 -0.00003 0.00008 0.00004 -0.00006 0.00010 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00012 -0.00006 -0.00002 0.00000 0.00002 -0.00009 0.00005 -0.00009 0.00005 0.00003 0.00005 0.00000 0.00009 0.00008 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00009 0.00005 0.00007 -0.00004 0.00007 0.00007 0.00001 0.00010 0.00010 0.00002 0.00005 0.00004 0.00004 -0.00021 0.00006 -0.00013 0.00006 0.00003 -0.00001 0.00007 0.00000 -0.00006 0.00000 0.00002 -0.00002 0.00013 -0.00015 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0.00014 -0.00019 0.00012 -0.00014 -0.00012 0.00005 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00006 -0.00008 -0.00006 0.00006 -0.00010 0.00005 -0.00001 -0.00003 0.00011 0.00007 -0.00011 0.00000 0.00001 0.00003 0.00003 0.00002 0.00007 0.00005 0.00005 0.00001 -0.00003 0.00014 -0.00002 -0.00006 -0.00003 -0.00045 0.00019 -0.00002 -0.00017 0.00004 0.00005 -0.00013 -0.00012 0.00026 0.00001 0.00009 -0.00010 -0.00015 -0.00014 -0.00011 0.00005 0.00000 0.00038 0.00009 0.00005 -0.00015 0.00003 -0.00003 0.00000 0.00012 -0.00004 -0.00007 0.00010 -0.00010 0.00000 0.00000 -0.00017 0.00017 -0.00023 -0.00006 -0.00005 0.00027 0.00020 -0.00013 -0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00007 -0.00004 0.00009 -0.00005 -0.00015 -0.00012 -0.00004 0.00011 -0.00003 0.00024 0.00102 0.00118 0.00095 -0.00344 -0.00455 -0.00156 -0.00267 0.00403 0.00158 0.00215 -0.00029 -0.00138 0.00114 -0.00096 -0.00159 0.00019 0.00035 0.00030 0.00093 -0.00061 -0.00116 0.00269 0.00213 0.00165 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2.69070 2.68541 2.65962 2.07301 2.66558 2.07417 2.07618 2.06007 2.10001 2.09970 2.70290 2.66474 2.06837 2.86005 2.08963 2.08006 2.08942 1.91096 2.29985 1.99461 1.98873 2.02418 2.02192 2.07149 2.08809 2.12361 2.11414 2.11786 2.05073 1.95197 1.93553 1.93612 1.88351 1.88291 1.87070 2.03873 2.17072 2.07372 2.11516 2.08590 2.08209 2.13444 2.07812 2.07059 2.10618 2.08962 2.08738 2.08614 2.07172 2.12531 1.86044 1.93841 1.93876 1.91739 1.91771 1.89122 2.09589 2.06789 2.11941 2.05804 2.11856 2.10658 2.12439 2.03600 2.12280 2.21843 2.03411 2.03065 1.93952 1.91108 1.94015 1.89848 1.87398 1.89955 3.13678 -1.05822 1.04800 3.13705 -0.01067 -0.00466 3.13081 -0.00219 3.13930 3.13951 -0.00218 -3.14048 0.00121 -0.00005 3.14144 0.00073 3.14153 -0.00092 3.14077 3.14126 -0.00042 0.00057 -3.14111 -1.56844 2.61134 0.53462 1.53984 -0.56357 -2.64028 3.10959 -0.04132 0.00007 3.13234 -3.10906 0.04198 0.00039 -3.13176 3.13752 1.03576 -1.04331 -1.01221 -3.11396 1.09015 1.00371 -1.09804 3.10607 3.13771 0.00159 0.00189 -3.13423 -3.13678 0.00058 -0.00144 3.13593 -0.00122 3.13491 -3.13351 0.00261 0.00031 -3.13692 3.13249 -0.00473 3.14033 -0.00151 -0.00136 3.13998 0.00033 -3.14043 -3.14102 0.00140 -2.08323 0.01445 2.11386 1.05757 -3.12794 -1.02853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000037 0.008843 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079183e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 18 18 18 13 32 8 14 25 14 17 16 17 17 33 34 7 9 10 13 19 20 11 12 11 21 12 22 23 24 26 27 15 16 28 18 29 30 31 1.4733 0.9899 1.4197 1.3933 1.022 1.3658 1.3727 1.3723 1.3741 1.3765 1.0161 1.0157 1.5207 1.4186 1.4176 1.5396 1.1056 1.1057 1.4238 1.421 1.4075 1.097 1.4105 1.0976 1.0986 1.0902 1.1112 1.111 1.4303 1.4101 1.0945 1.5134 1.1058 1.1007 1.1057 -DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 13 8 8 14 14 16 17 17 33 7 7 9 6 6 6 13 13 19 2 2 11 6 6 11 6 6 12 8 8 9 8 8 10 1 1 1 7 7 26 2 2 3 14 14 16 4 4 15 3 3 4 16 16 16 29 29 30 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 32 14 25 25 17 17 33 34 34 9 10 10 13 19 20 19 20 20 11 12 12 11 21 21 12 22 22 9 23 23 10 24 24 7 26 27 26 27 27 3 15 15 16 28 28 15 18 18 4 5 5 29 30 31 30 31 31 109.528 131.7574 114.2908 113.9517 115.9729 115.8452 118.6906 119.6458 121.6626 121.1307 121.3377 117.5053 111.8407 110.9139 110.9433 107.9149 107.8854 107.1518 116.8079 124.3708 118.8206 121.1887 119.5142 119.2952 122.287 119.0687 118.6421 120.6694 119.7328 119.5971 119.5291 118.7036 121.767 106.605 111.0607 111.0804 109.8452 109.869 108.3741 120.0885 118.4763 121.4352 117.9207 121.381 120.6983 121.7187 116.6535 121.6277 127.1073 116.5426 116.35 111.1344 109.5076 111.1652 108.7666 107.3747 108.8184 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 32 32 32 14 14 25 25 8 8 25 25 17 17 14 14 17 17 16 16 33 33 34 34 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 19 19 19 20 20 20 2 2 12 12 2 2 11 11 6 6 21 21 6 6 22 22 2 2 3 3 14 14 28 28 4 4 4 15 15 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 13 13 13 8 8 8 8 14 14 14 14 14 14 17 17 16 16 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 7 26 27 11 12 11 12 3 15 3 15 2 15 4 5 15 18 3 5 3 4 3 4 13 19 20 13 19 20 11 21 11 21 12 22 12 22 1 26 27 1 26 27 1 26 27 9 23 9 23 10 24 10 24 8 23 8 23 8 24 8 24 16 28 16 28 4 18 4 18 29 30 31 29 30 179.6681 -60.6987 59.9951 179.8522 -0.4643 -0.2567 179.4268 -0.3737 179.7356 179.7349 -0.1557 -179.8383 0.0491 0.0123 180.1316 0.0344 179.9754 -0.054 179.8269 180.0772 0.1833 -0.2761 -180.1699 -89.969 149.5054 30.5393 88.1175 -32.4082 -151.3742 178.1813 -2.3259 0.024 179.5168 -178.1469 2.4083 0.0064 -179.4384 179.762 59.3445 -59.7835 -57.98 -178.3975 62.4745 57.4873 -62.9303 177.9418 179.781 0.0756 0.0792 -179.6262 -179.7263 0.0493 -0.0487 179.7268 -0.0676 179.6381 -179.5615 0.1442 0.0066 -179.7619 179.4537 -0.3148 179.824 -0.2057 -0.0651 179.9052 0.0207 -179.9174 -179.9498 0.1121 -119.3954 0.7942 121.0681 60.5457 -179.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.809093 0.000000 8.745092 2.399897 0.000000 11.194857 4.195469 2.465914 0.000000 10.201157 4.759698 2.361619 2.368751 0.000000 3.700665 4.238156 5.260978 7.707615 7.015321 0.000000 2.347606 5.738075 6.648520 9.111660 8.218149 1.500224 0.000000 6.410821 1.432017 2.970900 5.222784 5.194025 2.808583 4.308801 0.000000 4.540603 3.703945 5.288525 7.610281 7.339944 1.403356 2.519908 2.426283 0.000000 4.535539 3.755648 4.222066 6.680517 5.771111 1.402881 2.520058 2.418329 2.420209 0.000000 5.851281 2.417719 4.321404 6.484334 6.552860 2.429761 3.803268 1.412366 1.393334 2.797595 0.000000 5.849078 2.499439 2.910623 5.354536 4.715288 2.434533 3.807102 1.404705 2.805022 1.394690 2.439495 0.000000 1.444046 6.430175 7.449156 9.879661 9.025712 2.495224 1.531467 5.056826 3.345682 3.313728 4.562619 4.540723 0.000000 8.840747 1.397359 1.372838 2.798632 3.595621 5.260035 6.741487 2.544965 4.942327 4.488935 3.735042 3.107245 7.476134 0.000000 10.153974 2.420019 2.439173 2.420177 4.110401 6.582484 8.077650 3.793505 6.112404 5.883547 4.799626 4.503210 8.766957 1.421147 0.000000 11.232051 3.691617 2.804045 1.364077 3.595795 7.672140 9.143339 4.963600 7.341228 6.818159 6.079739 5.432242 9.863386 2.422975 1.402886 0.000000 10.001392 3.634909 1.385305 1.387107 1.385091 6.589125 7.933524 4.352322 6.667479 5.475716 5.691049 4.221678 8.730879 2.340005 2.726890 2.339390 0.000000 12.625134 4.942891 4.294973 2.431646 4.799075 9.062808 10.548431 6.299417 8.628370 8.265215 7.309724 6.874216 11.238620 3.808070 2.523112 1.491391 3.696237 0.000000 2.564545 6.246873 6.781082 9.235204 8.076344 2.168593 1.110885 4.826463 3.385816 2.702645 4.552215 4.070062 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85953 0.94331 0.90516 0.99523 1.32991 1.13059 0.23961 0.51994 0.38726 1.15908 0.83118 0.81530 0.76741 0.95884 0.97666 1.19084 0.13244 0.16640 0.48710 1.15964 0.83043 0.87395 0.74398 1.06575 0.95938 0.93192 0.20117 0.03672 0.33347 1.15972 0.83037 0.88366 0.73469 1.05782 0.97404 0.90706 0.20333 0.04116 0.31317 1.15910 0.83130 0.82712 0.72715 1.00467 0.95472 1.19006 0.15785 0.18778 0.53104 1.17435 0.81401 0.75383 0.38085 0.90816 0.90688 0.79030 -0.15281 -0.23392 0.15759 1.17423 0.81416 0.72275 0.68643 0.87977 0.93590 0.87647 0.09758 0.24090 0.12982 1.17438 0.81409 0.76463 0.31879 0.81514 0.93835 0.82404 -0.08503 -0.16651 0.14114 1.17436 0.81402 0.75179 0.53458 0.92498 0.91837 0.78652 0.13918 0.11845 0.24389 1.17436 0.81398 0.75055 0.55525 0.92250 0.92576 0.78130 0.06146 0.19974 0.24410 1.17431 0.81406 0.74654 0.54311 0.92310 0.91642 0.80498 0.11843 0.18556 0.24718 1.17432 0.81402 0.75218 0.52989 0.94497 0.91188 0.78349 0.06947 0.11655 0.23190 1.17444 0.81424 0.75101 0.59574 0.72669 0.93774 0.91846 0.03747 0.23246 0.15219 1.17441 0.81417 0.77769 0.22995 0.88593 0.87979 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932953 0.000000 8.856498 2.390505 0.000000 11.292892 4.195932 2.459334 0.000000 10.288781 4.728144 2.338334 2.337027 0.000000 3.788633 4.285600 5.416339 7.848272 7.195838 0.000000 2.416023 5.805671 6.832470 9.284619 8.445227 1.520697 0.000000 6.541683 1.419652 3.025936 5.263184 5.235853 2.868366 4.388678 0.000000 4.644668 3.725343 5.427532 7.722181 7.499391 1.418606 2.560380 2.460176 0.000000 4.639472 3.777354 4.324578 6.783849 5.890238 1.417599 2.562113 2.446354 2.424773 0.000000 5.961693 2.421948 4.426250 6.560707 6.659196 2.461969 3.857905 1.423799 1.407452 2.802664 0.000000 5.965578 2.512477 2.962648 5.415826 4.757005 2.476950 3.870120 1.421032 2.826961 1.410511 2.448926 0.000000 1.473266 6.511990 7.478601 9.898939 9.010367 2.534719 1.539572 5.141019 3.392062 3.377511 4.619138 4.617743 0.000000 8.957117 1.393267 1.365776 2.802952 3.568619 5.355014 6.858950 2.567324 5.009003 4.555288 3.778193 3.152620 7.533784 0.000000 10.277972 2.426349 2.438979 2.430287 4.089398 6.663743 8.181054 3.806506 6.147217 5.957149 4.808927 4.565243 8.840592 1.430281 0.000000 11.349985 3.700427 2.803999 1.372328 3.573074 7.784416 9.282131 4.993270 7.411514 6.913483 6.120312 5.503311 9.919020 2.433660 1.410064 0.000000 10.097266 3.613354 1.372727 1.374053 1.376481 6.745744 8.126339 4.392700 6.800054 5.583726 5.781499 4.272689 8.737821 2.322042 2.712931 2.327096 0.000000 12.767219 4.978739 4.316753 2.457026 4.793830 9.185052 10.695846 6.345434 8.699569 8.381383 7.353014 6.971584 11.324617 3.843337 2.552790 1.513390 3.705078 0.000000 2.611151 6.307610 7.019555 9.471751 8.402671 2.176062 1.105618 4.900653 3.423223 2.730870 4.604348 4.121312 2.154035 7.226849 8.600090 9.605224 8.241929 11.059773 0.000000 2.606594 6.282798 7.558770 9.982768 9.293925 2.176512 1.105724 4.903920 2.720274 3.430297 4.108153 4.623401 2.153725 7.441709 8.695382 9.871604 8.885012 11.236172 1.779343 0.000000 4.535710 4.588324 6.460382 8.694658 8.576091 2.179225 2.767427 3.448108 1.096963 3.424064 2.166831 3.923848 3.478966 5.932800 6.968267 8.287107 7.832061 9.504492 3.749403 2.517488 0.000000 4.518951 4.668533 4.749644 7.165836 5.923715 2.173964 2.763086 3.433990 3.421812 1.097561 3.900168 2.162943 3.447217 5.243901 6.672515 7.484245 5.871872 8.985158 2.528329 3.754836 4.335472 0.000000 6.727243 2.627650 4.930109 6.803418 7.247520 3.451289 4.730899 2.187630 2.171465 3.901239 1.098617 3.446397 5.428959 4.011808 4.759938 6.148900 6.220796 7.221380 5.551514 4.805810 2.486812 4.998741 0.000000 6.738419 2.754517 2.239001 4.669320 3.727491 3.468922 4.751305 2.166978 3.917027 2.190213 3.431906 1.090151 5.429966 2.877040 4.294654 4.990967 3.414825 6.499398 4.835916 5.577408 5.013854 2.510809 4.340744 0.000000 8.351946 1.021970 3.269644 4.690630 5.574733 4.757048 6.249146 2.062400 3.910608 4.508426 2.505278 3.377897 6.942589 2.035118 2.511000 3.912364 4.357113 4.967652 6.863140 6.586506 4.584529 5.483331 2.257946 3.752417 0.000000 2.140533 6.356551 7.583613 9.942471 9.282991 2.782704 2.183253 5.063909 3.181288 3.786330 4.348436 4.821865 1.111201 7.466746 8.683434 9.831557 8.872983 11.172075 3.080756 2.507989 3.069460 4.113679 4.995057 5.715692 6.651293 0.000000 2.140663 6.388112 7.045965 9.429464 8.384912 2.786510 2.183447 5.067138 3.811585 3.163225 4.831321 4.342619 1.111050 7.256779 8.593793 9.567661 8.227161 10.999483 2.505563 3.080557 4.155285 3.023854 5.730189 4.991191 6.935334 1.802093 0.000000 10.553778 2.680287 3.430240 3.418119 5.183880 6.941765 8.457495 4.092879 6.212952 6.437657 4.814630 5.107773 9.117696 2.207704 1.094497 2.182197 3.807421 2.784214 8.979708 8.860515 6.901330 7.265957 4.515862 5.037699 2.319025 8.849122 8.976903 0.000000 12.935603 5.215992 4.836997 3.193609 5.474085 9.445920 10.955319 6.600317 8.870992 8.726188 7.503855 7.331909 11.472241 4.219136 2.884092 2.172515 4.354851 1.105767 11.408338 11.485287 9.618561 9.385222 7.277694 6.943510 5.076893 11.221990 11.149556 2.857953 0.000000 13.468356 5.830658 4.775924 2.503766 4.709941 9.927083 11.419515 7.140887 9.551281 9.017201 8.241751 7.611338 12.036026 4.581224 3.446112 2.148140 3.874238 1.100730 11.712377 12.016576 10.406232 9.522713 8.192876 7.012378 5.935360 11.943280 11.640309 3.840347 1.793732 0.000000 13.115331 5.207784 4.838744 3.203833 5.484894 9.436210 10.951873 6.592449 8.861173 8.717440 7.494678 7.324158 11.690554 4.214019 2.874442 2.172825 4.362620 1.105667 11.322126 11.403494 9.606814 9.374964 7.267188 6.936026 5.065674 11.530926 11.456298 2.838779 1.781967 1.794232 0.000000 0.989943 8.517336 9.404392 11.806130 10.784632 4.540279 3.291861 7.161636 5.334139 5.320948 6.596974 6.593498 2.031139 9.517267 10.820829 11.874542 10.617661 13.280258 3.524739 3.523839 5.204418 5.173581 7.328371 7.327902 8.927400 2.419541 2.415479 11.095634 13.390661 13.971482 13.682971 0.000000 11.257461 5.626396 3.260503 2.497414 1.016100 8.209391 9.445525 6.221679 8.509755 6.895191 7.642526 5.773103 9.991933 4.382502 4.660654 3.860391 2.066417 4.836327 9.376238 10.301540 9.583371 6.888077 8.190545 4.740575 6.415300 10.270581 9.336052 5.737713 5.547205 4.519814 5.561714 11.735831 0.000000 9.559281 4.817948 2.516131 3.265468 1.015736 6.649821 7.796937 5.044915 7.126865 5.281944 6.453343 4.309827 8.341012 3.872269 4.678409 4.396138 2.075949 5.710646 7.667762 8.692563 8.221035 5.167516 7.170749 3.226126 5.758952 8.704452 7.673294 5.757960 6.359640 5.698141 6.369997 10.051753 1.774176 0.000000 1.1896018 0.1442587 0.1312820 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8261 LenP2D= 26622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.27D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -797.837695907248 -797.914534861586 -0.076838954338 -798.140946630169 -0.226411768583 -798.147998595059 -0.007051964890 -798.182288677070 -0.034290082011 -798.185041110507 -0.002752433437 -798.185161150253 -0.000120039745 -798.185192190842 -0.000031040589 -798.185195969483 -0.000003778641 -798.185157572196 0.000038397288 -798.185157804690 -0.000000232495 -798.185157841594 -0.000000036904 -798.185158017785 -0.000000176191 -798.185158024758 -0.000000006973 -798.185158025110 -0.000000000352 -798.185158025176 -0.000000000066 -798.185158025171 0.000000000005 -798.185158025 17 7.947070849289e+02 -4.259566236911e+03 1.466939386123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45178726e-02 6.61998555e-01 4.62536342e-01 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015503437 -0.007386893 -0.012332870 -0.003046798 -0.011021712 -0.002297372 0.008063079 -0.003209668 0.002312507 -0.007247416 -0.017638907 -0.000600522 0.001119790 0.009354580 -0.005110437 -0.007660734 -0.004440465 -0.006474320 -0.003472965 -0.002450983 -0.004991462 0.017284611 0.013531585 0.001625234 -0.003245121 0.004360773 -0.000511707 -0.001378263 -0.001183743 0.000357034 0.002194302 0.000674549 0.001205360 0.008678433 -0.012406019 0.006523830 -0.004183086 -0.002099639 -0.004490494 -0.002258411 -0.001606528 -0.000587761 -0.000551487 -0.003642737 0.000253112 -0.003748838 -0.005405134 -0.002249543 -0.001002845 0.013525718 0.003100374 0.014575136 0.002675187 0.001143998 0.000407285 0.001514552 0.005518617 0.000459349 0.002104582 0.005389051 -0.003665165 0.002283045 -0.001950974 -0.001683316 -0.004004619 0.000533772 0.003535554 0.005938253 -0.001412381 0.000557826 0.004278236 -0.002085397 0.000706167 -0.002196659 -0.000375057 0.007685310 0.004509896 0.000815831 0.008558342 0.000258859 0.002081434 -0.000554101 0.009484944 0.000908410 -0.000415509 0.003470613 0.002971960 -0.003913860 -0.002129025 -0.000424856 -0.000137536 0.004128487 -0.002342818 -0.009540977 0.000430853 0.010884441 0.009251303 -0.000567523 0.002145797 -0.009866622 -0.001134458 0.000467210 0.017638907 0.005880002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.193984114490 -798.194004735450 -0.000020620961 -798.194004735929 -0.000000000479 -798.194004854596 -0.000000118668 -798.194004889140 -0.000000034544 -798.194004891292 -0.000000002152 -798.194004891422 -0.000000000131 -798.194004891424 -0.000000000002 -798.194004891449 -0.000000000025 -798.194004891 9 7.943129893741e+02 -4.241826514421e+03 1.458223711063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.754597 -14.039977 -14.009936 -13.988409 -13.981898 -9.997694 -9.987461 -9.951047 -9.949648 -9.941094 -9.906269 -9.905985 -9.902977 -9.901099 -9.899084 -9.892680 -9.892439 -9.889357 -0.919396 -0.917773 -0.879859 -0.819436 -0.803223 -0.770609 -0.716169 -0.696812 -0.672525 -0.661107 -0.634956 -0.596518 -0.576341 -0.556773 -0.544656 -0.524073 -0.497395 -0.492122 -0.463858 -0.456707 -0.440034 -0.428647 -0.417905 -0.412826 -0.403037 -0.398195 -0.383209 -0.377028 -0.369115 -0.368728 -0.359877 -0.347039 -0.346337 -0.335405 -0.313996 -0.308437 -0.304983 -0.291582 -0.275145 -0.264338 -0.245647 -0.245626 -0.223115 -0.213400 -0.197871 -0.193789 -0.174896 -0.051805 -0.036524 -0.031154 -0.004994 0.040850 0.049740 0.071284 0.088651 0.091307 0.104120 0.104567 0.107887 0.114240 0.118358 0.126104 0.130422 0.142562 0.145562 0.149556 0.161644 0.167943 0.170716 0.181992 0.186522 0.192445 0.196142 0.205985 0.208375 0.215017 0.230473 0.239075 0.245600 0.250617 0.262422 0.267143 0.274126 0.276612 0.285685 0.286397 0.291528 0.292741 0.306155 0.316276 0.318314 0.324049 0.334656 0.339027 0.341381 0.345848 0.356192 0.364844 0.367734 0.375803 0.387769 0.388345 0.393963 0.401916 0.410676 0.412244 0.417403 0.421204 0.435093 0.437622 0.452613 0.459219 0.467775 0.477591 0.482978 0.486001 0.509451 0.515910 0.524936 0.551731 0.556203 0.580319 0.584630 0.593177 0.616444 0.632973 0.634944 0.658062 0.660329 0.673944 0.676032 0.711985 0.714188 0.754549 0.760287 0.781084 0.784968 0.799603 0.817016 0.843738 0.868698 0.880970 0.887231 0.894525 0.909399 0.926050 0.926923 0.948908 0.951540 0.975957 0.977934 0.995604 1.000396 1.022936 1.039098 1.056023 1.066411 1.084628 1.098297 1.109152 1.122846 1.151129 1.171377 1.196239 1.207597 1.253630 1.292342 1.308736 1.344379 1.348940 1.394838 1.417657 1.458604 1.488553 1.555875 1.641353 22.313418 22.374536 22.462631 22.514120 22.530734 22.574171 22.584176 22.631703 22.640640 22.672042 22.713479 22.724656 22.792991 31.461870 31.508387 31.550501 31.572007 41.481439 29.119270 22.044867 22.045917 22.045158 22.045847 15.957842 15.957156 15.957034 15.957083 15.960547 15.955854 15.954541 15.954970 15.953442 15.954642 15.956225 15.953928 15.955412 2.549584 1.825850 1.905897 1.898957 2.031805 1.562762 1.644634 1.644018 1.594877 1.581285 1.646003 1.647726 1.649327 1.544899 1.547468 1.495771 1.368287 1.479184 1.424686 1.558148 1.549421 1.505202 1.244885 1.334075 1.424294 1.082978 1.407275 1.409826 1.051251 1.199836 1.231517 1.496584 1.271172 1.201671 1.232339 1.565772 1.205362 1.330790 2.000652 1.354572 1.867612 1.474664 1.201452 2.097771 1.613328 1.915017 1.556277 1.717842 1.468783 1.549844 1.800861 1.398942 1.264602 1.332807 2.050333 1.291918 1.234035 1.493528 1.229262 1.305353 1.308393 1.386693 1.337102 1.343999 1.482248 1.282276 1.446040 1.398293 1.347372 1.536362 1.748105 1.074382 1.339887 1.470742 1.621598 1.887786 1.289388 1.312524 1.284285 1.202077 1.503675 1.269646 1.209013 1.508450 1.396829 1.480951 1.465205 1.461681 1.463204 1.627050 1.507006 2.156673 1.561530 1.366450 1.568658 1.212638 2.065786 1.665876 1.958118 2.057420 1.948861 1.853475 2.172864 1.859347 1.939190 2.316539 1.637533 1.838576 2.321734 2.272859 2.305430 2.024779 2.211659 2.626145 2.098335 1.973251 2.625964 1.741928 1.904979 1.939645 2.193512 3.589436 2.101138 2.990018 2.536455 2.256570 3.089848 2.559086 2.487878 1.961572 1.890917 2.125343 2.157934 2.457951 2.309514 2.401443 2.556090 2.729929 2.807680 2.681061 2.804797 3.100918 2.930730 2.772015 2.946723 3.099752 2.753064 2.870618 2.664400 2.857712 2.921788 2.676031 2.641721 2.801474 2.799539 3.035048 2.535025 2.462759 2.934601 2.673250 2.774676 2.669332 2.720174 2.557837 2.671882 2.577888 2.838752 3.165172 2.951361 3.032973 2.998317 3.736797 3.939602 3.253788 3.934067 4.620002 57.408881 57.408256 57.399499 57.405467 57.406073 57.404500 57.408362 57.389643 57.397487 57.383633 57.388687 57.397839 57.383739 80.072205 80.071332 80.072169 80.070828 105.852535 7.943129893741D+02 PT1840S 2018-01-22T05:22:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.442855 -0.485265 -0.136415 -0.105025 -0.570785 0.500762 -0.557985 0.460979 -0.406144 -0.428988 -0.473676 -0.328672 -0.340429 0.283615 -0.502144 0.281938 -0.053405 -0.791895 0.227449 0.226573 0.239741 0.238499 0.227929 0.295046 0.303051 0.206818 0.207140 0.229198 0.230818 0.255084 0.229870 0.339446 0.321923 0.317804 0.00000 -9.99769 -9.98746 -9.95105 -9.94965 -9.94109 -9.90627 -9.90598 -9.90298 -9.90110 -9.89908 -9.89268 -9.89244 -9.88936 -0.91940 -0.91777 -0.87986 -0.81944 -0.80322 -0.77061 -0.71617 -0.69681 -0.67253 -0.66111 -0.63496 -0.59652 -0.57634 -0.55677 -0.54466 -0.52407 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0.78497 0.79960 0.81702 0.84374 0.86870 0.88097 0.88723 0.89453 0.90940 0.92605 0.92692 0.94891 0.95154 0.97596 0.97793 0.99560 1.00040 1.02294 1.03910 1.05602 1.06641 1.08463 1.09830 1.10915 1.12285 1.15113 1.17138 1.19624 1.20760 1.25363 1.29234 1.30874 1.34438 1.34894 1.39484 1.41766 1.45860 1.48855 1.55588 1.64135 22.31342 22.37454 22.46263 22.51412 22.53073 22.57417 22.58418 22.63170 22.64064 22.67204 22.71348 22.72466 22.79299 31.46187 31.50839 31.55050 31.57201 41.48144 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75460 -14.03998 -14.00994 -13.98841 -13.98190 -9.99769 -9.98746 -9.95105 -9.94965 -9.94109 -9.90627 -9.90598 -9.90298 -9.90110 -9.89908 -9.89268 -9.89244 -9.88936 -0.91940 -0.91777 -0.87986 -0.81944 -0.80322 -0.77061 -0.71617 -0.69681 -0.67253 -0.66111 -0.63496 -0.59652 -0.57634 -0.55677 -0.54466 -0.52407 -0.49739 -0.49212 -0.46386 -0.45671 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85949 0.94552 0.91814 0.99553 1.33769 1.09841 0.27339 0.52349 0.36868 1.15907 0.83118 0.81664 0.76004 0.96528 0.98333 1.18458 0.12053 0.16777 0.47517 1.15961 0.83045 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0.85894 0.03752 0.24011 0.29574 1.17450 0.81408 0.77502 0.33034 0.93324 0.86843 0.72879 -0.04315 -0.06392 0.20525 1.17444 0.81428 0.78485 0.23976 0.88619 0.86331 0.77987 0.29968 0.01376 0.18785 1.17419 0.81430 0.72571 0.71801 0.88278 0.93129 0.92213 0.17618 0.22662 0.20731 0.51123 0.26191 0.51133 0.26391 0.51634 0.25012 0.51623 0.25405 0.51626 0.26950 0.50652 0.18610 0.49958 0.19740 0.51577 0.28263 0.51578 0.28085 0.51283 0.26542 0.50701 0.26414 0.50705 0.23978 0.50710 0.26434 0.49036 0.16770 0.48877 0.18158 0.49012 0.18700 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 29 30 31 32 33 34 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.452724 -0.463598 -0.133787 -0.111241 -0.589983 0.487430 -0.548975 0.430253 -0.396644 -0.414137 -0.466818 -0.332259 -0.324697 0.291046 -0.500054 0.277413 -0.043983 -0.778525 0.226860 0.224759 0.233539 0.229721 0.214240 0.307374 0.303024 0.201601 0.203370 0.221754 0.228847 0.253170 0.228557 0.341942 0.329645 0.322879 0.00000 2.35030494e-01 5.14908067e-01 6.47524556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5974 1.3088 1.6458 2.1860 -112.0066 -85.4272 -108.6045 0.5956 -11.6138 -2.6269 -9.9939 16.5855 -6.5917 0.5956 -11.6138 -2.6269 55.6291 -28.6794 5.5874 40.7974 28.1502 84.7712 -25.7273 -3.7822 0.7208 8.3290 -9405.5870 -863.9089 -242.5954 -26.1626 -692.8180 -171.2161 28.4329 -109.8186 54.4822 -1528.7375 -1380.9267 -239.9990 -63.6754 -1.9483 23.8675 0 -798.1940049 4.63E-9 8.115E-5 -7.4301906,12.3309473,-4.9007567,0.442777,-8.6345568,-1.9530017 C01 [X(C13H16N4O1)] 0.2350305 0.5149081 0.6475246 @ 0.000090013 -0.000001718 -0.000226326 -0.000091922 -0.000194688 -0.000092933 0.000087923 0.000017199 0.000060334 -0.000038998 -0.000027305 0.000042106 -0.000003600 -0.000157687 0.000219734 -0.000077270 -0.000101410 -0.000013864 -0.000120710 -0.000032100 -0.000151975 0.000220195 0.000148884 0.000077213 0.000108225 0.000055567 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AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240810 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3045.inp" -scrdir="/scratch/" chk=000240810-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 000240810 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000261 0.000084 0.100965 0.029672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.0958279824 212 496 212 65 65 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 34 34 34 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 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.932952 0.000000 8.856498 2.390505 0.000000 11.292892 4.195931 2.459334 0.000000 10.288781 4.728144 2.338334 2.337027 0.000000 3.788633 4.285600 5.416339 7.848272 7.195838 0.000000 2.416023 5.805671 6.832470 9.284619 8.445228 1.520697 0.000000 6.541684 1.419651 3.025935 5.263183 5.235852 2.868366 4.388678 0.000000 4.644668 3.725343 5.427532 7.722180 7.499391 1.418606 2.560380 2.460176 0.000000 4.639472 3.777354 4.324578 6.783849 5.890239 1.417599 2.562113 2.446354 2.424773 0.000000 5.961693 2.421948 4.426250 6.560706 6.659196 2.461969 3.857905 1.423800 1.407451 2.802663 0.000000 5.965578 2.512477 2.962648 5.415826 4.757005 2.476950 3.870120 1.421032 2.826961 1.410511 2.448926 0.000000 1.473266 6.511989 7.478600 9.898939 9.010367 2.534719 1.539572 5.141019 3.392063 3.377511 4.619138 4.617743 0.000000 8.957116 1.393266 1.365776 2.802952 3.568619 5.355014 6.858950 2.567323 5.009003 4.555287 3.778193 3.152620 7.533784 0.000000 10.277971 2.426349 2.438979 2.430286 4.089398 6.663743 8.181054 3.806506 6.147216 5.957149 4.808926 4.565243 8.840592 1.430280 0.000000 11.349985 3.700427 2.803999 1.372328 3.573074 7.784417 9.282132 4.993269 7.411514 6.913483 6.120312 5.503312 9.919020 2.433660 1.410065 0.000000 10.097266 3.613353 1.372727 1.374053 1.376481 6.745744 8.126339 4.392699 6.800053 5.583725 5.781498 4.272689 8.737820 2.322042 2.712930 2.327096 0.000000 12.767220 4.978740 4.316754 2.457026 4.793830 9.185053 10.695847 6.345434 8.699570 8.381383 7.353014 6.971585 11.324617 3.843338 2.552791 1.513390 3.705078 0.000000 2.611152 6.307609 7.019554 9.471750 8.402671 2.176061 1.105618 4.900653 3.423223 2.730870 4.604347 4.121311 2.154036 7.226849 8.600089 9.605224 8.241928 11.059773 0.000000 2.606593 6.282798 7.558770 9.982768 9.293925 2.176512 1.105724 4.903921 2.720275 3.430297 4.108153 4.623401 2.153725 7.441709 8.695382 9.871604 8.885012 11.236172 1.779344 0.000000 4.535709 4.588324 6.460382 8.694658 8.576091 2.179224 2.767426 3.448108 1.096963 3.424063 2.166831 3.923848 3.478965 5.932800 6.968267 8.287108 7.832061 9.504493 3.749402 2.517487 0.000000 4.518951 4.668533 4.749643 7.165836 5.923715 2.173965 2.763086 3.433991 3.421812 1.097562 3.900168 2.162943 3.447217 5.243901 6.672515 7.484246 5.871872 8.985158 2.528328 3.754836 4.335472 0.000000 6.727243 2.627650 4.930109 6.803417 7.247519 3.451288 4.730899 2.187630 2.171464 3.901239 1.098617 3.446397 5.428959 4.011808 4.759938 6.148900 6.220796 7.221381 5.551514 4.805810 2.486812 4.998741 0.000000 6.738419 2.754516 2.239000 4.669320 3.727490 3.468922 4.751305 2.166978 3.917027 2.190213 3.431906 1.090151 5.429967 2.877039 4.294653 4.990967 3.414824 6.499398 4.835916 5.577409 5.013854 2.510809 4.340743 0.000000 8.351947 1.021970 3.269644 4.690629 5.574732 4.757049 6.249147 2.062401 3.910608 4.508426 2.505279 3.377897 6.942589 2.035117 2.510999 3.912364 4.357113 4.967653 6.863140 6.586506 4.584530 5.483332 2.257946 3.752416 0.000000 2.140533 6.356551 7.583613 9.942471 9.282991 2.782705 2.183254 5.063910 3.181289 3.786330 4.348436 4.821866 1.111201 7.466746 8.683434 9.831558 8.872983 11.172076 3.080756 2.507989 3.069460 4.113680 4.995056 5.715693 6.651294 0.000000 2.140663 6.388111 7.045964 9.429464 8.384912 2.786510 2.183447 5.067138 3.811585 3.163225 4.831321 4.342619 1.111050 7.256779 8.593792 9.567660 8.227160 10.999483 2.505564 3.080556 4.155284 3.023854 5.730188 4.991191 6.935334 1.802093 0.000000 10.553778 2.680287 3.430240 3.418118 5.183880 6.941765 8.457495 4.092879 6.212952 6.437657 4.814630 5.107773 9.117696 2.207704 1.094498 2.182197 3.807421 2.784214 8.979707 8.860515 6.901330 7.265957 4.515862 5.037698 2.319025 8.849122 8.976903 0.000000 12.935603 5.215992 4.836997 3.193609 5.474085 9.445920 10.955319 6.600317 8.870992 8.726188 7.503855 7.331909 11.472241 4.219137 2.884093 2.172515 4.354851 1.105767 11.408338 11.485287 9.618561 9.385222 7.277694 6.943510 5.076892 11.221990 11.149555 2.857952 0.000000 13.468356 5.830658 4.775925 2.503766 4.709941 9.927083 11.419515 7.140886 9.551281 9.017200 8.241751 7.611338 12.036026 4.581225 3.446113 2.148139 3.874238 1.100729 11.712376 12.016576 10.406232 9.522713 8.192876 7.012378 5.935360 11.943281 11.640309 3.840347 1.793732 0.000000 13.115331 5.207784 4.838745 3.203833 5.484894 9.436210 10.951873 6.592448 8.861173 8.717439 7.494678 7.324158 11.690554 4.214020 2.874443 2.172825 4.362620 1.105667 11.322125 11.403494 9.606814 9.374964 7.267188 6.936025 5.065673 11.530926 11.456297 2.838778 1.781968 1.794232 0.000000 0.989943 8.517335 9.404392 11.806130 10.784631 4.540279 3.291861 7.161636 5.334139 5.320948 6.596974 6.593498 2.031139 9.517267 10.820829 11.874542 10.617660 13.280259 3.524740 3.523839 5.204418 5.173581 7.328371 7.327903 8.927400 2.419541 2.415480 11.095634 13.390661 13.971482 13.682971 0.000000 11.257461 5.626396 3.260503 2.497415 1.016100 8.209391 9.445525 6.221678 8.509755 6.895192 7.642526 5.773103 9.991933 4.382502 4.660654 3.860391 2.066417 4.836327 9.376238 10.301540 9.583371 6.888077 8.190545 4.740575 6.415300 10.270582 9.336052 5.737713 5.547206 4.519814 5.561715 11.735831 0.000000 9.559281 4.817948 2.516131 3.265468 1.015735 6.649822 7.796938 5.044914 7.126866 5.281945 6.453343 4.309828 8.341013 3.872269 4.678409 4.396138 2.075949 5.710646 7.667762 8.692564 8.221035 5.167516 7.170749 3.226127 5.758952 8.704453 7.673294 5.757960 6.359640 5.698141 6.369997 10.051753 1.774175 0.000000 C13H16N4O 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 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:18,9,10,11,12,7,13,15,16,6,8,14,17,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2/rA:34ONN2N2NC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s6;s6;s8s9;s8s10;s1s7;s2s3;s14;s4s15;s3s4s5;s16;s7;s7;s9;s10;s11;s12;s2;s13;s13;s15;s18;s18;s18;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1896020 0.1442587 0.1312820 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= 9870 NPrTT= 50512 LenC2= 8261 LenP2D= 26622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.27D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -797.861895899228 -797.934779791519 -0.072883892291 -798.150091001589 -0.215311210070 -798.148984356802 0.001106644787 -798.191143365350 -0.042159008547 -798.193874286403 -0.002730921053 -798.193996826891 -0.000122540488 -798.194028157503 -0.000031330613 -798.194033146029 -0.000004988525 -798.193951258325 0.000081887704 -798.193951397596 -0.000000139270 -798.193951449930 -0.000000052335 -798.193951551999 -0.000000102069 -798.193951559306 -0.000000007307 -798.193951559544 -0.000000000238 -798.193951559558 -0.000000000014 -798.193951559596 -0.000000000038 -798.193951560 17 7.943133120838e+02 -4.241827257578e+03 1.458224165952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736147. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 6.51D+02 1.95D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.46D+02 2.48D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 4.52D-01 6.59D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.45D-04 9.68D-04. 73 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 1.96D-08 2.15D-05. 10 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 2.48D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 7.61D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.654 -1.711 183.707 -8.497 -4.751 89.122 495.163 -14.496 391.782 -24.351 -15.520 137.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.900S 2018-01-22T05:30:47.000+01:00 -18.75460 -14.03998 -14.00994 -13.98840 -13.98190 -9.99769 -9.98746 -9.95104 -9.94965 -9.94109 -9.90626 -9.90597 -9.90296 -9.90110 -9.89906 -9.89267 -9.89242 -9.88936 -0.91940 -0.91777 -0.87986 -0.81943 -0.80322 -0.77060 -0.71617 -0.69681 -0.67252 -0.66110 -0.63495 -0.59652 -0.57634 -0.55677 -0.54465 -0.52407 -0.49739 -0.49212 -0.46385 -0.45671 -0.44003 -0.42864 -0.41790 -0.41282 -0.40303 -0.39819 -0.38321 -0.37702 -0.36911 -0.36872 -0.35987 -0.34704 -0.34633 -0.33541 -0.31399 -0.30843 -0.30497 -0.29158 -0.27514 -0.26434 -0.24564 -0.24562 -0.22311 -0.21340 -0.19787 -0.19379 -0.17489 -0.05180 -0.03651 -0.03115 -0.00499 0.04085 0.04974 0.07128 0.08865 0.09133 0.10412 0.10457 0.10790 0.11424 0.11836 0.12610 0.13042 0.14257 0.14556 0.14956 0.16167 0.16796 0.17073 0.18201 0.18652 0.19243 0.19615 0.20600 0.20839 0.21502 0.23049 0.23911 0.24564 0.25062 0.26242 0.26719 0.27413 0.27664 0.28574 0.28641 0.29156 0.29275 0.30614 0.31630 0.31832 0.32406 0.33467 0.33909 0.34135 0.34592 0.35621 0.36486 0.36774 0.37579 0.38778 0.38838 0.39398 0.40191 0.41072 0.41225 0.41742 0.42131 0.43509 0.43763 0.45263 0.45922 0.46778 0.47759 0.48298 0.48604 0.50944 0.51591 0.52488 0.55172 0.55620 0.58032 0.58463 0.59318 0.61645 0.63298 0.63492 0.65804 0.66032 0.67394 0.67600 0.71200 0.71419 0.75456 0.76027 0.78110 0.78497 0.79961 0.81702 0.84374 0.86869 0.88096 0.88723 0.89455 0.90942 0.92607 0.92691 0.94891 0.95155 0.97601 0.97795 0.99566 1.00041 1.02299 1.03910 1.05600 1.06641 1.08463 1.09831 1.10919 1.12285 1.15114 1.17138 1.19627 1.20761 1.25363 1.29240 1.30874 1.34439 1.34895 1.39484 1.41766 1.45859 1.48854 1.55587 1.64135 22.31343 22.37454 22.46263 22.51412 22.53074 22.57418 22.58420 22.63171 22.64065 22.67205 22.71348 22.72468 22.79301 31.46187 31.50839 31.55050 31.57201 41.48144 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 29 30 31 32 33 34 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.452710 -0.463695 -0.133908 -0.111248 -0.589965 0.487432 -0.548911 0.430470 -0.396742 -0.413984 -0.466804 -0.332304 -0.324743 0.291355 -0.500032 0.277321 -0.044067 -0.778577 0.226834 0.224744 0.233526 0.229655 0.214224 0.307293 0.303046 0.201605 0.203361 0.221755 0.228856 0.253186 0.228566 0.341940 0.329641 0.322881 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 16 17 18 O N N N N C C C C C C C C C C C C C -0.110769 -0.160649 -0.133908 -0.111248 0.062557 0.487432 -0.097333 0.430470 -0.163216 -0.184329 -0.252580 -0.025010 0.080222 0.291355 -0.278277 0.277321 -0.044067 -0.067969 0.00000 -2.44061775e-01 -4.32116517e-01 7.02352935e-01 3.08654048e+02 -1.71105620e+00 1.83706676e+02 -8.49684707e+00 -4.75144167e+00 8.91215736e+01 -73.0671 -10.8029 -3.3333 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