Gaussian 09 GINC-KIMIK2075 CBGUSER 000146773 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.10329999999993 0 1 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26606.inp" -scrdir="/scratch/" chk=000146773.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146773 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 10 11 12 28 7 7 11 13 14 13 15 13 9 10 16 17 12 18 19 20 21 22 23 24 25 15 26 27 1.4208 1.4211 1.421 0.9724 1.2648 1.2648 1.4563 1.36 1.3595 1.3146 1.3725 1.3996 1.5246 1.522 1.0971 1.0972 1.5221 1.0973 1.0972 1.0964 1.0963 1.0937 1.0965 1.0946 1.0946 1.375 1.0811 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 11 11 13 13 3 3 4 9 9 9 10 10 16 8 8 8 12 12 18 1 1 1 8 8 20 1 1 1 5 5 22 2 2 2 9 9 24 5 5 6 5 5 15 6 6 14 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 28 13 14 14 15 4 13 13 10 16 17 16 17 17 12 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 6 7 7 15 26 26 14 27 27 111.4639 107.0454 126.5765 125.1706 108.2522 104.7519 120.4126 119.7977 119.7896 111.6714 110.2831 110.2261 109.421 109.2132 105.8529 111.6806 110.3012 110.2322 109.2033 109.4178 105.831 108.8731 109.4373 109.5315 110.0672 110.1019 108.8166 107.5125 112.8952 110.0771 110.1159 107.409 108.6885 108.8601 108.5185 108.5706 110.8909 110.9192 109.0186 111.4 124.9211 123.6789 104.4326 123.1407 132.4267 111.1633 121.2865 127.5503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 28 28 28 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 13 13 3 3 4 4 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 5 5 26 26 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 10 10 10 11 11 11 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 15 15 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 8 20 21 5 22 23 9 24 25 1 22 23 1 22 23 6 7 6 7 15 26 15 26 5 7 14 27 5 6 5 6 12 18 19 12 18 19 12 18 19 1 20 21 1 20 21 1 20 21 2 24 25 2 24 25 2 24 25 6 27 6 27 179.9928 -59.6647 59.5511 178.768 57.1177 -64.5294 179.9925 59.2075 -59.1571 -90.3327 33.0362 151.2305 90.0072 -146.6239 -28.4296 -179.7277 0.1957 -0.0202 179.9031 179.7087 -0.3464 -0.0038 179.941 0.0349 -179.8896 -0.0376 -179.9831 -149.9149 29.9994 30.065 -150.0208 -178.2408 -56.6079 59.9013 59.8679 -178.4992 -61.99 -56.6536 64.9793 -178.5115 179.3635 59.4105 -60.5469 -58.2498 -178.2028 61.8397 57.1926 -62.7604 177.2821 -179.3535 -60.0373 61.249 58.3814 177.6976 -61.016 -57.0274 62.2887 -176.4249 0.0257 179.967 -179.9117 0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5858 LenP2D= 19335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00228 0.00404 0.00468 0.00545 0.00706 0.01412 0.01599 0.01657 0.02212 0.02293 0.02358 0.03671 0.03714 0.04682 0.04859 0.04921 0.05056 0.05506 0.05519 0.05749 0.06043 0.07770 0.08142 0.08267 0.08675 0.10551 0.11181 0.11279 0.11677 0.12033 0.12146 0.13533 0.13564 0.14006 0.15901 0.15982 0.16373 0.21178 0.21722 0.21956 0.22140 0.22355 0.23502 0.24275 0.24772 0.25608 0.26197 0.27633 0.30119 0.30262 0.31057 0.33850 0.33981 0.33995 0.34005 0.34028 0.34081 0.34187 0.34287 0.34440 0.34604 0.35889 0.36039 0.36610 0.37152 0.40140 0.41757 0.42951 0.45805 0.47818 0.49868 0.50943 0.52961 0.60086 0.64868 0.76469 0.77047 RFO step: Lambda=-5.18808178D-08. 1 2 3 0.00176001 0.00000478 0.00000000 0.00000122 0.00000007 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.80582 2.73824 2.78327 1.87112 2.42430 2.46658 2.79138 2.65223 2.63165 2.54692 2.62546 2.73612 2.92098 2.89102 2.09263 2.09187 2.89354 2.09189 2.09285 2.09390 2.09955 2.08417 2.09336 2.10227 2.10115 2.65446 2.05455 2.05376 1.99431 1.91128 2.27150 2.16365 1.84251 1.83303 2.16823 2.06866 2.04627 1.94663 1.92455 1.92844 1.89967 1.89365 1.86884 1.95668 1.92702 1.92661 1.89322 1.88954 1.86806 1.86706 1.90439 1.91280 1.94012 1.93135 1.90753 1.89133 1.95038 1.92979 1.90054 1.85777 1.93100 1.86273 1.93390 1.93654 1.92021 1.91985 1.89083 1.96206 2.16297 2.15803 1.86150 2.12289 2.29866 1.92556 2.11569 2.24194 -2.99650 -0.89605 1.19206 2.46816 0.37404 -1.78514 -3.10437 1.08836 -1.01286 -1.27868 0.84632 2.92855 1.73314 -2.42504 -0.34281 3.04369 -0.11457 0.01374 3.13866 -3.05374 0.07238 -0.01501 3.11111 -0.00634 -3.13132 -0.00361 3.13906 3.03708 -0.12302 -0.11167 3.01141 -3.10953 -0.99647 1.06555 1.06085 -3.10926 -1.04725 -1.00171 1.11136 -3.10981 -3.10425 1.10147 -1.02155 -0.97701 -3.05448 1.10568 1.05089 -1.02657 3.13359 -3.10794 -1.00866 1.07300 1.04280 -3.14111 -1.05945 -0.97853 1.12074 -3.08078 0.01200 -3.13077 -3.11194 0.02847 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00003 0.00005 0.00011 0.00009 0.00002 0.00006 0.00007 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00023 -0.00001 0.00007 -0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00005 -0.00004 0.00012 -0.00008 0.00004 0.00000 -0.00004 0.00016 0.00009 -0.00025 -0.00004 -0.00005 0.00009 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00006 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00007 0.00141 0.00150 0.00148 -0.00118 -0.00129 -0.00129 -0.00004 -0.00005 -0.00002 -0.00108 -0.00090 -0.00085 -0.00095 -0.00077 -0.00071 -0.00008 -0.00009 -0.00020 -0.00020 0.00005 0.00005 0.00016 0.00016 0.00014 0.00015 -0.00003 0.00005 0.00055 0.00055 0.00026 0.00025 0.00010 0.00006 0.00012 0.00019 0.00016 0.00022 0.00015 0.00011 0.00017 0.00085 0.00071 0.00073 0.00080 0.00066 0.00068 0.00084 0.00070 0.00071 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00005 -0.00009 -0.00018 -0.00008 -0.00018 -0.00001 0.00000 -0.00009 -0.00002 0.00000 0.00001 0.00009 -0.00003 -0.00002 0.00004 -0.00002 -0.00007 -0.00004 0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00032 0.00002 0.00009 -0.00003 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00006 0.00002 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00004 -0.00008 -0.00003 0.00026 0.00011 -0.00016 -0.00001 -0.00021 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00006 -0.00009 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00035 0.00042 0.00044 -0.00189 -0.00212 -0.00207 0.00010 0.00009 0.00012 -0.00098 -0.00069 -0.00082 -0.00042 -0.00013 -0.00026 0.00056 0.00085 0.00008 0.00037 -0.00046 -0.00041 -0.00001 0.00004 -0.00012 -0.00040 0.00011 0.00008 0.00026 0.00057 0.00036 0.00068 -0.00023 -0.00022 -0.00025 -0.00022 -0.00021 -0.00024 -0.00019 -0.00018 -0.00021 0.00013 0.00005 0.00012 0.00016 0.00008 0.00015 0.00010 0.00002 0.00009 -0.00013 -0.00013 -0.00015 -0.00014 -0.00013 -0.00016 -0.00012 -0.00012 -0.00014 -0.00007 -0.00003 -0.00012 -0.00009 0.00003 0.00001 -0.00009 0.00001 0.00005 0.00012 0.00018 -0.00001 0.00004 0.00010 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00005 0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00001 0.00056 0.00002 0.00016 -0.00006 -0.00004 -0.00009 0.00000 0.00002 -0.00002 0.00007 0.00002 -0.00003 -0.00013 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00005 0.00017 -0.00005 0.00008 -0.00008 -0.00007 0.00042 0.00020 -0.00040 -0.00005 -0.00026 0.00008 0.00000 0.00004 0.00003 0.00000 0.00002 -0.00008 0.00007 0.00003 -0.00009 0.00001 -0.00001 0.00001 0.00006 0.00003 -0.00008 0.00176 0.00192 0.00191 -0.00306 -0.00340 -0.00336 0.00006 0.00004 0.00010 -0.00207 -0.00159 -0.00167 -0.00137 -0.00089 -0.00097 0.00048 0.00076 -0.00012 0.00016 -0.00041 -0.00037 0.00016 0.00020 0.00002 -0.00026 0.00008 0.00014 0.00081 0.00112 0.00062 0.00093 -0.00014 -0.00016 -0.00013 -0.00003 -0.00006 -0.00003 -0.00005 -0.00007 -0.00004 0.00098 0.00076 0.00085 0.00096 0.00075 0.00083 0.00094 0.00072 0.00081 -0.00013 -0.00009 -0.00018 -0.00013 -0.00009 -0.00018 -0.00014 -0.00010 -0.00019 -0.00015 -0.00022 -0.00020 -0.00026 2.80585 2.73824 2.78318 1.87113 2.42434 2.46670 2.79155 2.65222 2.63168 2.54702 2.62547 2.73609 2.92096 2.89105 2.09265 2.09188 2.89358 2.09190 2.09285 2.09385 2.09957 2.08413 2.09331 2.10230 2.10118 2.65446 2.05455 2.05377 1.99487 1.91130 2.27165 2.16359 1.84247 1.83294 2.16823 2.06867 2.04626 1.94670 1.92457 1.92841 1.89954 1.89370 1.86885 1.95667 1.92704 1.92661 1.89319 1.88954 1.86808 1.86701 1.90456 1.91276 1.94021 1.93127 1.90746 1.89175 1.95058 1.92939 1.90049 1.85751 1.93109 1.86273 1.93394 1.93658 1.92021 1.91986 1.89075 1.96213 2.16300 2.15794 1.86150 2.12288 2.29867 1.92561 2.11571 2.24186 -2.99474 -0.89413 1.19397 2.46510 0.37064 -1.78850 -3.10431 1.08840 -1.01276 -1.28075 0.84473 2.92688 1.73178 -2.42593 -0.34378 3.04417 -0.11381 0.01362 3.13883 -3.05415 0.07201 -0.01485 3.11131 -0.00632 -3.13158 -0.00353 3.13920 3.03789 -0.12190 -0.11105 3.01234 -3.10967 -0.99663 1.06542 1.06082 -3.10932 -1.04728 -1.00176 1.11129 -3.10985 -3.10327 1.10223 -1.02071 -0.97605 -3.05373 1.10652 1.05182 -1.02586 3.13439 -3.10807 -1.00875 1.07282 1.04267 -3.14120 -1.05963 -0.97867 1.12065 -3.08097 0.01185 -3.13099 -3.11214 0.02820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.005538 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.721780e-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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 10 11 12 28 7 7 11 13 14 13 15 13 9 10 16 17 12 18 19 20 21 22 23 24 25 15 26 27 1.4848 1.449 1.4728 0.9902 1.2829 1.3053 1.4771 1.4035 1.3926 1.3478 1.3893 1.4479 1.5457 1.5299 1.1074 1.107 1.5312 1.107 1.1075 1.108 1.111 1.1029 1.1078 1.1125 1.1119 1.4047 1.0872 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 12 11 11 13 13 3 3 4 9 9 9 10 10 16 8 8 8 12 12 18 1 1 1 8 8 20 1 1 1 5 5 22 2 2 2 9 9 24 5 5 6 5 5 15 6 6 14 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 28 13 14 14 15 4 13 13 10 16 17 16 17 17 12 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 6 7 7 15 26 26 14 27 27 114.2657 109.5083 130.1471 123.9678 105.5679 105.0247 124.2304 118.5254 117.2429 111.5338 110.2686 110.4917 108.8432 108.4979 107.0764 112.1092 110.4101 110.3868 108.4733 108.2627 107.0322 106.9745 109.1134 109.5955 111.161 110.658 109.2934 108.3654 111.7486 110.5688 108.8928 106.4425 110.6384 106.7263 110.8044 110.9557 110.0202 109.9992 108.3366 112.4177 123.9291 123.6459 106.656 121.6327 131.7038 110.3262 121.2198 128.4539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 28 28 28 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 13 13 3 3 4 4 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 5 5 26 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 10 10 10 11 11 11 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 15 15 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 8 20 21 5 22 23 9 24 25 1 22 23 1 22 23 6 7 6 7 15 26 15 26 5 7 14 27 5 6 5 6 12 18 19 12 18 19 12 18 19 1 20 21 1 20 21 1 20 21 2 24 25 2 24 25 2 24 25 6 27 6 -171.6868 -51.34 68.3 141.4153 21.4311 -102.2809 -177.8672 62.3582 -58.0324 -73.2631 48.4906 167.7934 99.3018 -138.9445 -19.6417 174.3905 -6.5644 0.787 179.832 -174.9666 4.1469 -0.8602 178.2533 -0.3635 -179.4117 -0.2069 179.855 174.0118 -7.0487 -6.3982 172.5413 -178.1632 -57.0932 61.0514 60.7824 -178.1476 -60.003 -57.3938 63.6761 -178.1793 -177.8604 63.1097 -58.5307 -55.9787 -175.0086 63.351 60.2115 -58.8184 179.5412 -178.0717 -57.7921 61.4784 59.7481 -179.9723 -60.7018 -56.0657 64.2139 -176.5156 0.6878 -179.3799 -178.3013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.10329999999993 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.110853 0.000000 4.835140 10.139124 0.000000 3.060020 7.947069 2.195232 0.000000 2.320700 8.429028 3.527548 2.864627 0.000000 4.257938 10.246280 2.814863 3.476045 2.209690 0.000000 3.575050 9.032793 1.264795 1.264798 2.446989 2.393268 0.000000 2.394552 3.755161 6.755279 4.655137 4.710327 6.515069 5.550678 0.000000 3.754880 2.394679 7.957027 5.793510 6.061415 7.951623 6.801118 1.524637 0.000000 1.420773 4.915453 5.826290 3.827626 3.606832 5.621923 4.615966 1.521959 2.520847 0.000000 1.421053 7.262138 4.203454 2.862422 1.456293 3.613782 3.029092 3.681301 4.868035 2.348519 0.000000 4.915326 1.421013 9.003004 6.833152 7.229143 8.963319 7.866962 2.521113 1.522113 3.875237 6.170812 0.000000 3.210310 9.166297 2.306049 2.305957 1.360029 1.314643 1.399575 5.477339 6.849118 4.490631 2.516134 7.936702 0.000000 3.191369 9.175831 4.470979 4.151885 1.359506 2.266503 3.555243 5.466222 6.848707 4.482309 2.499975 7.945439 2.203662 0.000000 4.227390 10.246239 4.103096 4.393997 2.161219 1.372454 3.487724 6.497166 7.942829 5.603155 3.580210 8.960927 2.128563 1.375047 0.000000 2.630448 4.068858 7.222103 5.247683 4.809598 6.558469 5.981355 1.097092 2.165137 2.151828 3.962679 2.772305 5.677086 5.309837 6.351228 0.000000 2.619036 4.058251 6.342812 4.227360 4.785939 6.320415 5.200325 1.097228 2.164518 2.149272 3.953580 2.746314 5.300357 5.636792 6.486634 1.750766 0.000000 4.052536 2.628256 7.767000 5.590568 6.265524 8.133716 6.694810 2.165496 1.097265 2.746870 4.999782 2.149308 6.941169 7.212838 8.271708 3.075638 2.538222 0.000000 4.074423 2.620910 8.515321 6.410869 6.301061 8.331841 7.332710 2.164538 1.097152 2.771549 5.030505 2.151966 7.247457 6.975475 8.178006 2.518353 3.074537 1.750590 0.000000 2.063363 5.047967 5.528389 3.473189 3.918887 5.846322 4.421880 2.159537 2.764136 1.096409 2.598587 4.167795 4.599212 5.004526 6.036921 3.063025 2.502298 2.535215 3.117926 0.000000 2.064427 5.067359 6.523946 4.670923 3.933403 6.092553 5.321693 2.159872 2.773655 1.096270 2.599052 4.192832 5.022196 4.610552 5.872863 2.499708 3.061223 3.092512 2.572394 1.783054 0.000000 2.103551 7.402070 3.799692 2.426383 2.100610 3.952319 2.753380 4.040151 5.045253 2.630007 1.093712 6.413367 2.711409 3.322190 4.210654 4.567801 4.224329 4.935544 5.260292 2.400723 2.963178 0.000000 2.071560 7.430132 5.105051 3.925243 2.068447 4.236441 4.001872 4.031040 5.066050 2.647207 1.096454 6.428961 3.320180 2.622289 3.895808 4.185219 4.550938 5.272382 4.988853 3.028001 2.419368 1.779586 0.000000 5.080546 2.050746 9.403558 7.291277 7.345186 9.046254 8.222302 2.781174 2.168708 4.202496 6.390935 1.094626 8.125643 7.891486 8.908703 2.581955 3.093597 3.066827 2.513566 4.734181 4.416577 6.803569 6.575283 0.000000 5.071501 2.051360 8.728153 6.576769 7.323274 8.872374 7.657682 2.791162 2.169023 4.190863 6.372779 1.094574 7.858903 8.115786 9.007812 3.148825 2.565351 2.502542 3.068498 4.367778 4.746008 6.555634 6.801426 1.782469 0.000000 3.382442 9.033180 5.503028 4.987961 2.150397 3.328269 4.535363 5.452258 6.755202 4.502319 2.803951 7.849444 3.236373 1.081139 2.250666 5.155177 5.806305 7.224127 6.728044 5.171153 4.397807 3.752058 2.526543 7.698631 8.152557 0.000000 5.197726 11.123446 4.931239 5.423832 3.217044 2.142484 4.462843 7.397245 8.855977 6.570990 4.601396 9.818808 3.155959 2.206364 1.080193 7.146491 7.395952 9.247866 9.059924 7.067716 6.785629 5.267626 4.805069 9.684744 9.876058 2.763381 0.000000 6.843374 0.972388 10.819044 8.634205 9.161466 10.897911 9.722582 4.452318 3.232459 5.730684 8.061156 1.942909 9.859817 9.873333 10.900681 4.645901 4.626711 3.515288 3.510975 5.905401 5.930503 8.239753 8.264254 2.274070 2.274496 9.734068 11.747665 0.000000 1.3330909 0.2068875 0.1877689 -14.10394 -14.02289 -10.01985 -10.01653 -9.97002 -9.95546 -9.94725 -9.94230 -9.90131 -9.89716 -1.14440 -1.01679 -0.98453 -0.96923 -0.94686 -0.86625 -0.78538 -0.74201 -0.70373 -0.66962 -0.64541 -0.60063 -0.57702 -0.54623 -0.53143 -0.51000 -0.50133 -0.48013 -0.47658 -0.46474 -0.46377 -0.45109 -0.43783 -0.42896 -0.41753 -0.41167 -0.39941 -0.38786 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22.55193 22.61415 22.62051 22.66438 31.30201 31.41826 31.50441 41.45943 41.49767 41.53932 41.56401 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|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 -18.79819 -18.79703 -18.78803 -18.75752 -14.22148 -14.10394 -14.02289 -10.01985 -10.01653 -9.97002 -9.95546 -9.94725 -9.94230 -9.90131 -9.89716 -1.14440 -1.01679 -0.98453 -0.96923 -0.94686 -0.86625 -0.78538 -0.74201 -0.70373 -0.66962 -0.64541 -0.60063 -0.57702 -0.54623 -0.53143 -0.51000 -0.50133 -0.48013 -0.47658 -0.46474 -0.46377 -0.45109 -0.43783 -0.42896 -0.41753 -0.41167 -0.39941 -0.38786 -0.34629 -0.33655 -0.32868 -0.29915 -0.29603 -0.28949 -0.27736 -0.26955 -0.26568 -0.25796 -0.24865 -0.23245 -0.22826 -0.21789 -0.13478 -0.03727 -0.00341 0.03827 0.04997 0.05970 0.07141 0.07891 0.08287 0.09913 0.10888 0.11541 0.12140 0.13257 0.13549 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13231 0.85938 0.94384 0.89632 0.96407 1.36275 1.12131 0.12877 0.44448 0.36332 1.13229 0.85952 0.94360 0.90117 0.97769 1.35572 1.13128 0.20191 0.52231 0.40611 1.13274 0.85881 0.99217 0.92692 1.09392 1.17534 1.02799 0.27367 0.33419 0.35062 1.13269 0.85887 0.98570 0.92849 0.95357 1.31016 1.05051 0.19482 0.41288 0.36979 1.15916 0.83102 0.84386 0.62536 1.03685 0.99823 1.08744 0.15128 0.05167 0.31044 1.15977 0.83029 0.89470 0.73324 1.03497 0.97442 0.91964 0.21930 -0.01514 0.25451 1.15950 0.83061 0.89722 0.56520 0.96607 1.01128 1.00044 0.02796 0.17639 0.30275 1.17422 0.81423 0.72542 0.60737 0.86434 0.93940 0.88650 0.06485 0.19688 0.12999 1.17423 0.81425 0.72675 0.59192 0.86374 0.93703 0.88801 0.05392 0.18797 0.12590 1.17434 0.81417 0.74782 0.59243 0.75834 0.96365 0.89933 -0.00439 0.18801 0.12609 1.17434 0.81420 0.75551 0.60861 0.73591 1.02209 0.84607 0.01863 0.18498 0.09267 1.17435 0.81423 0.74721 0.59028 0.76440 0.95610 0.89356 0.03960 0.22507 0.14817 1.17408 0.81442 0.77894 0.14268 0.89340 0.82887 0.92518 0.13759 -0.04481 0.17617 1.17432 0.81421 0.76890 0.41935 0.90133 0.87219 0.85447 0.07505 0.08176 0.19115 1.17431 0.81423 0.76558 0.48101 0.91415 0.86822 0.85023 0.15953 0.07739 0.20394 0.51617 0.27347 0.51476 0.26038 0.51531 0.26891 0.51578 0.27333 0.52077 0.27190 0.52289 0.28800 0.51548 0.25432 0.52080 0.27360 0.52435 0.28542 0.52391 0.28086 0.51014 0.21342 0.51499 0.21574 0.49991 0.15447 -3.5375 -5.6052 -1.2526 6.7454 -100.1893 -89.9101 -83.4296 -13.0896 -16.0061 1.6566 -9.0130 1.2662 7.7467 -13.0896 -16.0061 1.6566 -54.9550 -36.6332 -1.0193 10.8239 -48.2624 88.4704 0.8437 5.0042 1.3202 -9.3319 -5902.7858 -833.1547 -276.7940 -152.4610 -692.4497 -84.7226 2.4145 -0.6659 0.8541 -1141.1845 -957.7418 -173.7207 3.1976 18.2700 7.0767 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 0 202.10329999999993 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.194570 0.000000 4.666033 8.622913 0.000000 3.111321 7.181886 2.287655 0.000000 2.372831 8.398347 3.650386 2.831758 0.000000 4.296237 9.789750 2.810683 3.603280 2.286712 0.000000 3.516376 8.048865 1.282882 1.305259 2.516891 2.464812 0.000000 2.423084 3.809666 5.722485 4.184710 4.666863 6.211642 4.863281 0.000000 3.816964 2.410792 6.702734 5.053149 6.031145 7.580796 5.933537 1.545714 0.000000 1.484775 4.952858 5.171186 3.263603 3.624623 5.479228 4.095572 1.529860 2.542764 0.000000 1.449013 7.406996 4.436304 2.829850 1.477133 3.723360 3.167685 3.754523 4.997077 2.464257 0.000000 4.975351 1.472842 7.554431 6.215636 7.175622 8.508483 6.951367 2.552524 1.531195 3.908262 6.285206 0.000000 3.201566 8.657241 2.348671 2.351666 1.403502 1.347771 1.447895 5.101145 6.402466 4.246939 2.612486 7.438531 0.000000 3.330507 9.468698 4.558292 4.174316 1.392607 2.293293 3.626373 5.667495 7.118427 4.741083 2.533762 8.177719 2.226720 0.000000 4.341825 10.246148 4.150039 4.499493 2.243625 1.389335 3.576146 6.503378 7.964871 5.717175 3.669270 8.918421 2.171998 1.404680 0.000000 2.614694 4.136119 6.425229 5.002787 4.912085 6.505505 5.532582 1.107374 2.191218 2.158955 4.023898 2.816218 5.515245 5.690770 6.592149 0.000000 2.644723 4.143810 5.035561 3.871992 4.549453 5.722253 4.356354 1.106971 2.193765 2.154172 3.959275 2.792865 4.701966 5.551875 6.170110 1.780895 0.000000 4.145413 2.629948 6.334466 4.651731 6.131726 7.576776 5.649462 2.192732 1.106982 2.777380 5.137778 2.155025 6.343143 7.346752 8.118342 3.109796 2.564475 0.000000 4.141838 2.596006 7.496677 5.650734 6.422594 8.192979 6.613947 2.192815 1.107489 2.808561 5.212903 2.152653 6.980651 7.465301 8.452201 2.537388 3.111693 1.780488 0.000000 2.123612 5.130468 4.579036 2.499488 3.689914 5.361484 3.562024 2.189087 2.833230 1.108046 2.661184 4.238155 4.044882 4.983059 5.823891 3.091366 2.499953 2.614345 3.217992 0.000000 2.132005 5.080187 6.121416 4.067104 4.184243 6.253008 4.978282 2.184984 2.789881 1.111032 2.799065 4.225601 5.023746 5.197086 6.333528 2.529386 3.087407 3.108382 2.598024 1.809880 0.000000 2.121397 7.351500 4.277222 2.321750 2.110287 4.118688 3.009202 3.980337 4.978154 2.527945 1.102895 6.377365 2.873839 3.326358 4.309478 4.487200 4.217558 4.897570 5.165491 2.297601 2.786817 0.000000 2.110605 7.960588 5.450468 3.890213 2.082157 4.338775 4.190154 4.363466 5.569834 3.082168 1.107760 6.867840 3.431346 2.598068 3.942954 4.421375 4.742246 5.829142 5.598546 3.476000 3.058674 1.817900 0.000000 5.092557 2.137937 8.103700 6.808468 7.359036 8.736852 7.445742 2.786902 2.179101 4.217604 6.477453 1.112473 7.742820 8.215386 8.999051 2.592748 3.111112 3.083851 2.519085 4.788369 4.446218 6.735335 6.937685 0.000000 5.128140 2.139373 7.059936 6.017112 7.138710 8.195686 6.623734 2.815983 2.178388 4.217008 6.444654 1.111880 7.202758 8.146118 8.725267 3.196494 2.599967 2.497612 3.080963 4.414305 4.777874 6.550189 7.154395 1.803373 0.000000 3.571358 9.711990 5.609903 4.992908 2.170158 3.359393 4.611256 5.919752 7.362715 4.981014 2.805222 8.432321 3.264967 1.087222 2.277545 5.779702 5.968232 7.705123 7.573922 5.393845 5.240108 3.695798 2.427404 8.359903 8.519207 0.000000 5.330566 11.206985 4.963739 5.551049 3.305174 2.162560 4.555617 7.464828 8.954087 6.742440 4.691100 9.847073 3.205816 2.247894 1.086805 7.472401 7.105672 9.149248 9.443028 6.894967 7.338494 5.362322 4.842233 9.867265 9.628226 2.804231 0.000000 6.978187 0.990155 9.259371 7.970588 9.171005 10.456091 8.765706 4.559187 3.285285 5.815631 8.245964 2.030684 9.378481 10.202508 10.925745 4.780255 4.765209 3.532298 3.522846 6.019273 5.993078 8.242084 8.810441 2.426087 2.401698 10.453994 11.854812 0.000000 1.1480620 0.2283238 0.2059963 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= 168 168 168 168 168 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 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= 5928 LenP2D= 19528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.28D-03 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -776.276100154086 -776.289575994255 -0.013475840169 -773.914597584226 2.374978410029 -776.316200634510 -2.401603050284 -776.644105198866 -0.327904564356 -776.670864835677 -0.026759636811 -776.665972117898 0.004892717779 -776.680011346182 -0.014039228284 -776.689730870761 -0.009719524579 -776.689877194232 -0.000146323472 -776.689893739901 -0.000016545669 -776.689895741860 -0.000002001959 -776.689797893887 0.000097847973 -776.689796586918 0.000001306969 -776.689798031298 -0.000001444380 -776.689797750543 0.000000280755 -776.689798502237 -0.000000751694 -776.689798517418 -0.000000015181 -776.689798518273 -0.000000000856 -776.689798518331 -0.000000000057 -776.689798518361 -0.000000000030 -776.689798518 21 7.745684564282e+02 -3.801496863489e+03 1.258260731798e+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= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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. -1.39175929e+00 -2.20524019e+00 -4.92811599e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012964361 -0.004993583 0.021697939 -0.019181375 0.004532851 -0.024736990 0.036670703 0.010283079 0.001305352 -0.050079975 0.002776965 -0.003459022 -0.042580677 0.012088797 -0.027126107 0.032195874 -0.000481457 0.016123824 0.006145463 0.022358757 -0.002740215 0.003461795 -0.000061094 0.001942883 -0.002702510 0.000511195 0.000466865 -0.019673003 0.004906858 -0.000018550 0.007266616 -0.008549229 0.000966196 0.013845095 -0.002328081 0.001965230 0.005065613 -0.002574825 0.003132421 -0.004875721 -0.018515062 -0.003621765 0.026844182 -0.016454110 0.016599689 0.000711439 -0.006771762 0.002164440 0.002877876 0.005447531 0.002859725 -0.000955503 0.006934301 -0.001799501 -0.003471027 -0.005963482 -0.002968953 -0.001823733 0.009023758 -0.006621561 -0.004431584 -0.007394163 -0.009492136 -0.000003324 0.009256872 -0.003030008 -0.000764991 -0.007469903 -0.008153295 0.007188863 -0.010387775 0.007787157 0.009763803 0.006470113 0.008736804 -0.001750201 -0.002245042 -0.001099607 0.003473906 -0.002420704 0.002618867 -0.016181966 0.002019197 0.006500321 0.050079975 0.012967399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.712662413472 -776.712687206003 -0.000024792531 -776.712682924237 0.000004281766 -776.712687546259 -0.000004622021 -776.712687677555 -0.000000131296 -776.712687760543 -0.000000082988 -776.712687762305 -0.000000001762 -776.712687762580 -0.000000000275 -776.712687762624 -0.000000000044 -776.712687762603 0.000000000021 -776.712687763 10 7.733600604335e+02 -3.795214168547e+03 1.256137411162e+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= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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. (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 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 -18.806031 -18.802924 -18.786520 -18.758098 -14.221933 -14.105390 -14.031136 -10.025823 -10.014863 -9.976630 -9.955690 -9.953914 -9.945653 -9.902799 -9.898027 -1.116877 -0.990626 -0.959266 -0.954551 -0.922962 -0.854309 -0.762171 -0.732498 -0.693045 -0.659943 -0.639589 -0.587966 -0.568222 -0.537741 -0.526110 -0.508197 -0.486756 -0.470107 -0.465358 -0.456292 -0.453374 -0.444147 -0.431060 -0.427967 -0.407828 -0.403773 -0.397250 -0.374330 -0.339503 -0.323777 -0.321733 -0.296433 -0.293039 -0.285652 -0.275925 -0.270904 -0.262666 -0.255579 -0.250787 -0.240135 -0.229859 -0.217362 -0.143401 -0.043546 -0.011011 0.035820 0.043554 0.047523 0.060371 0.069481 0.076144 0.084379 0.095661 0.106698 0.113875 0.122611 0.131059 0.135667 0.146539 0.149646 0.160286 0.173788 0.174634 0.186036 0.194822 0.199077 0.206220 0.217796 0.222350 0.231241 0.236593 0.240527 0.260033 0.272896 0.281724 0.286026 0.294779 0.302231 0.304060 0.311494 0.318726 0.321976 0.328661 0.334697 0.358684 0.370006 0.374128 0.384066 0.396244 0.410687 0.428097 0.441246 0.461699 0.470422 0.481683 0.487681 0.506259 0.526815 0.533631 0.550403 0.557625 0.585314 0.618382 0.643779 0.647644 0.652395 0.697347 0.710939 0.730945 0.745821 0.762564 0.770746 0.791057 0.804194 0.822055 0.844192 0.856771 0.881049 0.893114 0.896243 0.916988 0.940590 0.952585 0.973633 0.977996 1.001380 1.009868 1.047143 1.083017 1.099506 1.117331 1.124525 1.151306 1.161203 1.174017 1.210946 1.228348 1.273712 1.290987 1.362881 1.411238 1.466855 1.564715 1.651404 1.723260 1.787801 22.345655 22.391276 22.453954 22.479602 22.551928 22.591408 22.621876 22.656072 31.302785 31.411633 31.496150 41.447747 41.481570 41.520099 41.547412 29.116659 29.116917 29.117478 29.119210 22.047255 22.045139 22.046844 15.955635 15.959727 15.955649 15.955380 15.959064 15.960421 15.957375 15.957482 2.477900 1.935392 2.698211 2.458810 2.548284 2.148519 1.993732 1.483113 1.803455 1.929435 1.741104 1.612368 1.643816 1.648736 1.577166 1.915670 1.572323 1.855788 1.588455 1.706295 1.789875 1.585345 1.122895 1.736104 1.480200 1.468224 1.173301 1.328418 1.213041 1.730877 1.381973 1.832121 1.157811 1.875335 1.984499 2.445493 2.411581 2.010197 1.521250 2.472654 2.177354 2.172672 2.572402 1.990222 1.992805 1.418537 1.847372 2.783712 1.957418 1.747797 1.340490 1.907266 1.555086 1.729810 1.383042 2.004366 1.242702 1.579871 1.463943 1.522858 1.395142 1.607852 1.892046 1.722116 1.660969 1.416379 1.554301 1.704493 1.631215 1.806511 1.722587 1.813470 1.610359 2.056025 1.792232 1.830369 1.038548 1.452878 1.630710 1.573919 1.808295 1.818537 1.732151 1.528755 1.493501 2.080630 1.739439 1.991455 1.603098 2.991483 2.426023 2.541093 2.468358 2.779874 2.387707 2.077905 2.206512 2.189665 2.385120 2.541624 2.473297 1.838979 2.186545 2.398410 2.335117 2.418384 2.546568 2.447605 2.368238 2.629471 2.484622 2.609463 2.517948 2.610576 2.723186 2.957193 2.471466 2.744290 3.127572 2.860016 2.821367 2.864667 2.792451 2.681053 2.925266 2.797062 2.649016 2.649746 2.663413 2.707374 2.721835 2.669214 2.705050 2.815074 2.709521 3.057077 2.957893 3.458359 3.111284 3.849028 3.237595 3.877927 4.853749 4.565042 5.259098 5.200821 57.399674 57.404592 57.397443 57.403518 57.403167 57.393095 57.393700 57.373945 80.068847 80.072413 80.070424 105.851657 105.852122 105.845296 105.838800 7.733600604335D+02 PT2687.700S 2017-07-20T14:36:01.000+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 O O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.216552 -0.431604 -0.166355 -0.197482 -0.095309 -0.005706 0.062588 -0.403199 -0.363710 -0.259782 -0.253011 -0.352978 0.173471 -0.152726 -0.308593 0.210368 0.224859 0.215780 0.210891 0.207336 0.189109 0.230196 0.205602 0.190235 0.195230 0.276443 0.269269 0.345629 0.00000 -14.10539 -14.03114 -10.02582 -10.01486 -9.97663 -9.95569 -9.95391 -9.94565 -9.90280 -9.89803 -1.11688 -0.99063 -0.95927 -0.95455 -0.92296 -0.85431 -0.76217 -0.73250 -0.69304 -0.65994 -0.63959 -0.58797 -0.56822 -0.53774 -0.52611 -0.50820 -0.48676 -0.47011 -0.46536 -0.45629 -0.45337 -0.44415 -0.43106 -0.42797 -0.40783 -0.40377 -0.39725 -0.37433 -0.33950 -0.32378 -0.32173 -0.29643 -0.29304 -0.28565 -0.27593 -0.27090 -0.26267 -0.25558 -0.25079 -0.24013 -0.22986 -0.21736 -0.14340 -0.04355 -0.01101 0.03582 0.04355 0.04752 0.06037 0.06948 0.07614 0.08438 0.09566 0.10670 0.11387 0.12261 0.13106 0.13567 0.14654 0.14965 0.16029 0.17379 0.17463 0.18604 0.19482 0.19908 0.20622 0.21780 0.22235 0.23124 0.23659 0.24053 0.26003 0.27290 0.28172 0.28603 0.29478 0.30223 0.30406 0.31149 0.31873 0.32198 0.32866 0.33470 0.35868 0.37001 0.37413 0.38407 0.39624 0.41069 0.42810 0.44125 0.46170 0.47042 0.48168 0.48768 0.50626 0.52682 0.53363 0.55040 0.55763 0.58531 0.61838 0.64378 0.64764 0.65240 0.69735 0.71094 0.73095 0.74582 0.76256 0.77075 0.79106 0.80419 0.82206 0.84419 0.85677 0.88105 0.89311 0.89624 0.91699 0.94059 0.95259 0.97363 0.97800 1.00138 1.00987 1.04714 1.08302 1.09951 1.11733 1.12453 1.15131 1.16120 1.17402 1.21095 1.22835 1.27371 1.29099 1.36288 1.41124 1.46685 1.56472 1.65140 1.72326 1.78780 22.34565 22.39128 22.45395 22.47960 22.55193 22.59141 22.62188 22.65607 31.30279 31.41163 31.49615 41.44775 41.48157 41.52010 41.54741 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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13240 0.85935 0.94571 0.91237 0.96832 1.28735 1.15420 0.17471 0.41962 0.40188 1.13237 0.85948 0.94596 0.91783 1.00178 1.29951 1.12956 0.24974 0.49904 0.41716 1.13279 0.85876 0.99681 0.93375 1.16199 1.09307 1.02077 0.36670 0.30036 0.29810 1.13274 0.85886 0.98578 0.94052 0.95838 1.33812 0.99473 0.27445 0.45406 0.30532 1.15927 0.83097 0.84349 0.66233 1.02963 0.98066 1.06108 0.17748 0.09503 0.28802 1.15988 0.83022 0.90050 0.75705 0.94298 1.00259 0.94440 0.15539 0.07717 0.26029 1.15963 0.83056 0.89558 0.61352 0.97171 0.98781 0.96384 0.16726 0.17371 0.15277 1.17426 0.81425 0.72477 0.61797 0.86474 0.92298 0.88255 0.07995 0.17677 0.13249 1.17427 0.81427 0.72591 0.60351 0.86139 0.92292 0.88346 0.06848 0.18117 0.12249 1.17444 0.81414 0.74717 0.62799 0.76154 0.90554 0.90692 0.02778 0.16493 0.13590 1.17442 0.81424 0.75704 0.61811 0.71788 1.01586 0.83646 0.01287 0.18824 0.09963 1.17444 0.81425 0.74419 0.61250 0.76302 0.90915 0.89956 0.06411 0.19549 0.15556 1.17425 0.81446 0.77896 0.19432 0.88611 0.80108 0.88968 0.09557 -0.01395 0.17386 1.17441 0.81424 0.77114 0.43066 0.83582 0.89399 0.85756 0.07087 0.10425 0.17644 1.17437 0.81427 0.76615 0.49587 0.91401 0.83643 0.85212 0.17502 0.06468 0.19282 0.51147 0.28221 0.51110 0.27341 0.51116 0.27068 0.51124 0.27860 0.51258 0.25568 0.51584 0.29316 0.50809 0.24789 0.51549 0.28392 0.51560 0.29674 0.51539 0.29102 0.50856 0.22063 0.51069 0.22203 0.49018 0.16597 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 O O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.255911 -0.452444 -0.163108 -0.242986 -0.127949 -0.030458 0.083608 -0.390749 -0.357866 -0.266354 -0.234745 -0.332259 0.205647 -0.129361 -0.285733 0.206322 0.215496 0.218163 0.210154 0.231745 0.190995 0.244014 0.200582 0.187663 0.193593 0.270811 0.267281 0.343848 0.00000 -4.97955702e-01 -2.23897467e+00 -6.51666060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2657 -5.6909 -1.6564 6.0607 -87.3764 -91.5840 -84.7500 -10.6193 -17.0918 2.0614 0.5271 -3.6805 3.1535 -10.6193 -17.0918 2.0614 37.6529 -29.0832 -10.3241 37.7174 -48.6851 71.5645 0.7126 -2.7446 -9.2440 -21.5170 -5011.1130 -872.3545 -391.4305 73.4053 -610.2676 101.0222 -66.7342 -31.7192 -62.1517 -1013.5309 -869.5983 -207.4117 0.4082 -25.8185 30.6516 0 -776.7126878 3.973E-9 1.792E-5 0.3918703,-2.736395,2.3445248,-7.8951783,-12.7073218,1.5325922 C01 [X(C8H13N3O4)] -0.4979557 -2.2389747 -0.6516661 @ -0.000023024 -0.000005277 -0.000051492 0.000026138 -0.000009801 0.000007682 0.000022761 0.000027662 0.000013739 -0.000023677 0.000000823 -0.000019247 -0.000040873 -0.000020913 0.000022755 0.000049109 0.000015766 0.000021762 -0.000006685 -0.000033771 0.000012533 -0.000024465 0.000002917 -0.000005806 0.000022593 0.000001089 -0.000005560 0.000029728 -0.000001234 0.000046127 0.000010260 0.000013280 0.000006142 -0.000040146 0.000029997 -0.000024598 -0.000002904 -0.000011290 -0.000051454 0.000022608 0.000004566 0.000019958 -0.000010732 -0.000014838 -0.000008574 0.000003693 0.000000653 -0.000000111 0.000004635 0.000006335 -0.000003301 -0.000002487 0.000002462 0.000002328 -0.000002125 0.000002105 -0.000000148 -0.000000012 -0.000004006 -0.000012740 -0.000006293 0.000003606 -0.000012171 -0.000003424 -0.000010479 -0.000002739 0.000005425 -0.000006645 0.000014147 0.000000097 0.000001872 0.000005682 0.000005743 0.000004605 0.000008210 -0.000007160 -0.000005632 0.000009965 -0.000004599 -0.000009188 0.000009043 -0.000004185 0.000015337 -0.000002132 202.10329999999993 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146773 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2496.inp" -scrdir="/scratch/" chk=000146773-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 000146773 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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| 0.000262 0.000056 0.106149 0.031680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.912076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.0039887926 176 412 176 57 57 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 0 202.10329999999993 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.194571 0.000000 4.666033 8.622913 0.000000 3.111322 7.181886 2.287655 0.000000 2.372831 8.398347 3.650386 2.831758 0.000000 4.296237 9.789751 2.810683 3.603280 2.286712 0.000000 3.516376 8.048866 1.282882 1.305259 2.516891 2.464812 0.000000 2.423084 3.809667 5.722485 4.184710 4.666863 6.211642 4.863281 0.000000 3.816964 2.410793 6.702734 5.053149 6.031144 7.580796 5.933537 1.545713 0.000000 1.484775 4.952859 5.171185 3.263603 3.624622 5.479228 4.095572 1.529861 2.542764 0.000000 1.449013 7.406997 4.436305 2.829851 1.477132 3.723360 3.167686 3.754524 4.997077 2.464257 0.000000 4.975351 1.472843 7.554430 6.215636 7.175621 8.508483 6.951367 2.552524 1.531195 3.908263 6.285207 0.000000 3.201566 8.657242 2.348671 2.351665 1.403502 1.347771 1.447895 5.101144 6.402466 4.246939 2.612486 7.438531 0.000000 3.330506 9.468698 4.558291 4.174315 1.392606 2.293293 3.626372 5.667494 7.118426 4.741082 2.533761 8.177718 2.226719 0.000000 4.341824 10.246148 4.150039 4.499493 2.243625 1.389335 3.576146 6.503378 7.964870 5.717174 3.669270 8.918420 2.171998 1.404680 0.000000 2.614694 4.136120 6.425229 5.002788 4.912084 6.505506 5.532583 1.107375 2.191217 2.158956 4.023898 2.816218 5.515246 5.690770 6.592149 0.000000 2.644724 4.143810 5.035561 3.871993 4.549453 5.722253 4.356355 1.106971 2.193764 2.154173 3.959277 2.792864 4.701966 5.551875 6.170110 1.780895 0.000000 4.145414 2.629948 6.334466 4.651732 6.131726 7.576776 5.649462 2.192732 1.106982 2.777381 5.137779 2.155025 6.343143 7.346751 8.118341 3.109796 2.564475 0.000000 4.141838 2.596006 7.496677 5.650734 6.422594 8.192979 6.613948 2.192815 1.107489 2.808561 5.212903 2.152654 6.980651 7.465300 8.452201 2.537388 3.111694 1.780488 0.000000 2.123612 5.130469 4.579036 2.499488 3.689913 5.361483 3.562024 2.189087 2.833230 1.108045 2.661184 4.238155 4.044881 4.983058 5.823890 3.091366 2.499953 2.614346 3.217993 0.000000 2.132006 5.080188 6.121416 4.067104 4.184242 6.253008 4.978283 2.184984 2.789882 1.111033 2.799065 4.225602 5.023746 5.197085 6.333528 2.529386 3.087408 3.108383 2.598025 1.809881 0.000000 2.121398 7.351501 4.277222 2.321751 2.110287 4.118688 3.009203 3.980337 4.978154 2.527945 1.102895 6.377365 2.873838 3.326357 4.309477 4.487200 4.217559 4.897570 5.165492 2.297601 2.786817 0.000000 2.110605 7.960588 5.450468 3.890213 2.082157 4.338776 4.190155 4.363465 5.569833 3.082168 1.107759 6.867839 3.431347 2.598068 3.942954 4.421375 4.742247 5.829142 5.598546 3.476000 3.058673 1.817900 0.000000 5.092557 2.137938 8.103699 6.808468 7.359036 8.736852 7.445742 2.786902 2.179101 4.217605 6.477454 1.112473 7.742820 8.215385 8.999051 2.592747 3.111111 3.083851 2.519085 4.788369 4.446219 6.735335 6.937684 0.000000 5.128141 2.139374 7.059936 6.017112 7.138709 8.195686 6.623734 2.815984 2.178388 4.217008 6.444655 1.111880 7.202758 8.146118 8.725267 3.196495 2.599966 2.497611 3.080963 4.414305 4.777875 6.550189 7.154395 1.803373 0.000000 3.571358 9.711990 5.609903 4.992908 2.170158 3.359393 4.611256 5.919752 7.362715 4.981014 2.805222 8.432321 3.264967 1.087222 2.277544 5.779702 5.968232 7.705123 7.573923 5.393844 5.240108 3.695797 2.427405 8.359903 8.519207 0.000000 5.330566 11.206985 4.963739 5.551049 3.305174 2.162559 4.555617 7.464828 8.954087 6.742440 4.691100 9.847072 3.205817 2.247895 1.086805 7.472402 7.105672 9.149248 9.443028 6.894967 7.338494 5.362322 4.842234 9.867265 9.628226 2.804231 0.000000 6.978187 0.990154 9.259371 7.970588 9.171005 10.456091 8.765707 4.559187 3.285286 5.815631 8.245965 2.030684 9.378481 10.202508 10.925744 4.780255 4.765209 3.532298 3.522845 6.019274 5.993079 8.242084 8.810441 2.426087 2.401698 10.453994 11.854812 0.000000 C8H13N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:9,8,15,14,12,10,11,13,6,5,7,2,3,4,1/E:(13,14)/CRV:3.3,4.3,8.3,9.2,13.1,14.1/rA:28OOO1O1NN2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;s1s5;s2s9;s5s6s7;s5;s6s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1480618 0.2283238 0.2059963 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= 5928 LenP2D= 19528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.28D-03 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -776.302370494802 -776.307374974787 -0.005004479986 -776.449881379892 -0.142506405104 -773.923262890702 2.526618489189 -776.584375304152 -2.661112413450 -776.417971526544 0.166403777608 -776.621652051790 -0.203680525246 -776.643237896120 -0.021585844330 -776.688572160972 -0.045334264852 -776.711826345508 -0.023254184536 -776.712425409306 -0.000599063798 -776.712558258994 -0.000132849688 -776.712566894741 -0.000008635747 -776.712679296995 -0.000112402254 -776.712678177338 0.000001119657 -776.712679347069 -0.000001169731 -776.712679290841 0.000000056228 -776.712679624510 -0.000000333670 -776.712679631864 -0.000000007354 -776.712679632328 -0.000000000464 -776.712679632361 -0.000000000034 -776.712679632365 -0.000000000003 -776.712679632 22 7.733601250260e+02 -3.795214392729e+03 1.256137599278e+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=124094587. 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= 7.80D-15 1.15D-09 XBig12= 3.97D+02 1.24D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.82D+02 5.44D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 1.32D+00 1.09D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 1.08D-03 3.23D-03. 56 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 1.66D-07 3.82D-05. 10 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 1.29D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 2.22D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.841 12.376 133.158 21.268 -1.123 93.109 251.378 17.192 304.862 80.224 -12.378 187.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233S 2017-07-20T14:41:32.000+02:00 -18.80603 -18.80293 -18.78650 -18.75810 -14.22194 -14.10539 -14.03114 -10.02583 -10.01486 -9.97662 -9.95569 -9.95391 -9.94565 -9.90280 -9.89802 -1.11688 -0.99062 -0.95926 -0.95455 -0.92296 -0.85431 -0.76217 -0.73250 -0.69304 -0.65994 -0.63959 -0.58796 -0.56822 -0.53774 -0.52611 -0.50820 -0.48676 -0.47011 -0.46535 -0.45629 -0.45337 -0.44415 -0.43106 -0.42797 -0.40783 -0.40377 -0.39725 -0.37433 -0.33950 -0.32378 -0.32173 -0.29643 -0.29304 -0.28565 -0.27592 -0.27090 -0.26267 -0.25558 -0.25078 -0.24013 -0.22985 -0.21736 -0.14340 -0.04354 -0.01101 0.03583 0.04359 0.04753 0.06039 0.06949 0.07615 0.08438 0.09567 0.10670 0.11389 0.12261 0.13107 0.13567 0.14654 0.14965 0.16029 0.17379 0.17464 0.18604 0.19483 0.19909 0.20623 0.21780 0.22236 0.23126 0.23661 0.24053 0.26004 0.27291 0.28177 0.28606 0.29477 0.30222 0.30408 0.31149 0.31876 0.32197 0.32867 0.33472 0.35870 0.37002 0.37413 0.38408 0.39625 0.41069 0.42810 0.44128 0.46171 0.47045 0.48169 0.48768 0.50625 0.52681 0.53364 0.55040 0.55760 0.58531 0.61838 0.64378 0.64765 0.65241 0.69737 0.71095 0.73092 0.74581 0.76258 0.77075 0.79108 0.80420 0.82207 0.84420 0.85675 0.88105 0.89312 0.89624 0.91699 0.94060 0.95259 0.97362 0.97801 1.00138 1.00988 1.04715 1.08304 1.09952 1.11734 1.12453 1.15131 1.16122 1.17402 1.21094 1.22836 1.27372 1.29097 1.36290 1.41123 1.46683 1.56470 1.65141 1.72324 1.78780 22.34566 22.39128 22.45396 22.47960 22.55193 22.59141 22.62188 22.65607 31.30278 31.41164 31.49615 41.44775 41.48157 41.52011 41.54741 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 O O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.256031 -0.452437 -0.163088 -0.242982 -0.127995 -0.030472 0.083623 -0.390938 -0.357960 -0.265983 -0.234609 -0.332153 0.205538 -0.129187 -0.285740 0.206349 0.215521 0.218182 0.210170 0.231659 0.190938 0.243979 0.200544 0.187632 0.193566 0.270724 0.267301 0.343849 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 O O O O N N N C C C C C C C C -0.256031 -0.108588 -0.163088 -0.242982 -0.127995 -0.030472 0.083623 0.030933 0.070392 0.156613 0.209913 0.049045 0.205538 0.141536 -0.018439 0.00000 3.28268183e-01 -2.36182490e+00 5.18113958e-03 1.53841326e+02 1.23763339e+01 1.33157669e+02 2.12676157e+01 -1.12306959e+00 9.31091691e+01 -7.2182 -5.3152 -2.1856 -0.0009 -0.0008 -0.0007 17.2207 24.2705 40.9717 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 16.9388 24.1207 40.9584 47.9044 72.9848 98.0782 108.1328 128.2836 139.6732 183.0570 224.0059 249.3494 261.3067 279.2435 333.1860 397.3065 399.8023 446.7929 504.7515 526.2392 627.7776 630.1208 700.7945 725.2075 764.9622 771.2951 772.7008 820.6153 863.3598 879.4032 891.1457 935.0843 968.1817 1004.3094 1012.3079 1036.7837 1061.9075 1071.9423 1095.9147 1113.8820 1134.1115 1142.3251 1166.6130 1201.2104 1215.2897 1231.5387 1248.4524 1275.8975 1283.1178 1288.0628 1291.2634 1339.4645 1346.6551 1356.5343 1363.7157 1369.8998 1404.8160 1415.6642 1423.5132 1451.7797 1472.7203 1474.0116 1478.3106 1484.9520 1493.4976 2929.7278 2950.6322 2978.1491 2988.6361 2989.7485 2997.2291 3017.6260 3042.1304 3069.3700 3072.8989 3230.5897 3255.9330 3568.5468 7.6975 4.2475 8.8793 2.3215 4.1284 3.8939 2.6962 3.5339 3.0429 5.8936 5.2979 6.9891 5.2653 1.0868 2.9896 6.9126 3.2259 7.0230 4.6126 4.4454 3.2810 9.5224 10.5853 6.3168 2.9817 1.0800 1.8393 1.1356 1.4369 5.9954 6.4179 1.1936 7.4959 2.9538 2.5943 3.4225 2.9631 1.5863 2.5462 3.1022 1.5254 3.7936 1.1710 1.5677 1.3209 3.1230 1.2830 1.2713 1.1347 2.4509 1.1956 1.6867 2.3730 3.1809 5.8460 1.7767 2.0400 1.4616 1.8014 1.9060 1.0952 1.2175 1.3020 1.1135 1.0952 1.0549 1.0590 1.1062 1.0599 1.0617 1.0591 1.1010 1.1044 1.1054 1.1023 1.0926 1.1083 1.0664 0.0013 0.0015 0.0088 0.0031 0.0130 0.0221 0.0186 0.0343 0.0350 0.1164 0.1566 0.2560 0.2118 0.0499 0.1955 0.6429 0.3038 0.8260 0.6924 0.7253 0.7619 2.2276 3.0629 1.9574 1.0280 0.3785 0.6470 0.4506 0.6311 2.7318 3.0029 0.6149 4.1399 1.7554 1.5664 2.1675 1.9687 1.0739 1.8018 2.2678 1.1560 2.9167 0.9390 1.3328 1.1494 2.7907 1.1782 1.2194 1.1007 2.3958 1.1745 1.7830 2.5355 3.4487 6.4055 1.9645 2.3720 1.7258 2.1507 2.3669 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