Gaussian 09 GINC-KIMIK2072 CBGUSER 000259158 EM64L-G09RevD.01 21-Feb-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29363.inp" -scrdir="/scratch/" chk=000259158.chk nprocshared=4 mem=3GB #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 000259158 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 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 15.9949146 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 0 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 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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 8 5 8 19 5 9 7 8 9 6 10 11 12 17 18 20 13 21 14 22 16 23 15 24 15 25 26 27 28 1.2148 1.406 1.4468 1.0248 1.3297 1.3959 1.4987 1.463 1.3683 1.4838 1.4031 1.4041 1.5021 1.1123 1.1191 1.0989 1.3978 1.0922 1.3964 1.0898 1.331 1.092 1.3981 1.0898 1.3998 1.0896 1.0899 1.0805 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 7 7 8 2 2 3 5 5 10 4 4 4 12 12 17 1 1 2 3 3 4 6 6 13 6 6 14 7 7 16 10 10 15 11 11 15 13 13 14 12 12 27 2 2 2 3 4 4 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 14 14 14 15 15 15 16 16 16 8 19 19 9 8 9 9 3 6 6 10 11 11 12 17 18 17 18 18 2 4 4 4 20 20 13 21 21 14 22 22 16 23 23 15 24 24 15 25 25 14 26 26 27 28 28 121.684 120.6458 117.6633 118.656 117.069 122.848 120.0823 121.994 117.546 120.4585 119.3526 120.319 120.3235 112.2782 109.3331 110.0864 111.5703 108.5341 104.7676 116.5335 129.3105 114.156 123.4239 114.1057 122.4704 119.6312 119.912 120.4533 119.6088 120.4965 119.8868 123.4833 114.5998 121.9072 120.1415 119.7792 120.0785 120.1687 119.8592 119.9715 120.1183 119.9808 119.9001 123.1054 124.0925 112.8015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 19 5 5 19 19 9 9 5 5 8 8 8 9 9 9 7 7 9 9 7 7 8 8 2 2 3 3 5 5 11 11 5 5 10 10 4 4 17 17 18 18 6 6 21 21 6 6 22 22 7 7 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 8 8 8 8 5 5 9 9 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 3 6 3 6 1 4 1 4 2 6 4 20 12 17 18 12 17 18 1 2 1 2 3 20 3 20 10 11 10 11 13 21 13 21 14 22 14 22 16 23 16 23 16 23 15 24 15 24 15 25 15 25 27 28 27 28 14 26 14 26 13 26 13 26 0.7558 -179.6881 -178.2695 1.2866 179.5368 -0.4362 -1.4101 178.617 -0.5171 179.9395 -0.0039 179.9999 126.2001 -109.413 5.1645 -54.1114 70.2755 -175.147 -0.3319 179.6368 179.9705 -0.0607 -179.39 0.6058 0.2894 -179.7148 -131.1893 49.6117 48.374 -130.8251 179.7869 -0.8887 -1.014 178.3104 -179.9194 1.1029 0.8894 -178.0883 138.2203 -42.8922 15.0815 -166.031 -99.8557 79.0318 0.4281 -179.8923 -178.8926 0.787 -0.1785 -179.9044 178.8055 -0.9204 178.5718 -1.1306 -0.2366 -179.9391 0.2781 179.9655 -179.4005 0.2869 -0.4039 179.9085 179.3217 -0.3659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 7260 NPrTT= 37500 LenC2= 6439 LenP2D= 21544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00156 0.00257 0.01251 0.01350 0.01461 0.01682 0.01724 0.01869 0.02026 0.02072 0.02095 0.02102 0.02110 0.02118 0.02123 0.02171 0.02207 0.02437 0.02980 0.03064 0.03140 0.04506 0.04786 0.06299 0.10350 0.13464 0.14689 0.15493 0.15989 0.15999 0.16001 0.16004 0.16008 0.16021 0.16076 0.16219 0.21825 0.21976 0.22010 0.22059 0.22965 0.23307 0.23854 0.24518 0.24775 0.25140 0.25991 0.29997 0.31645 0.32166 0.32373 0.32639 0.33827 0.34198 0.34583 0.34631 0.34820 0.34843 0.34876 0.34924 0.35760 0.35977 0.36438 0.37325 0.41540 0.41808 0.43224 0.43695 0.44916 0.45591 0.45889 0.46119 0.47355 0.50323 0.57802 0.60180 0.90258 RFO step: Lambda=-8.62319443D-09. 1 2 0.00065727 0.00000019 0.00000014 0.00000006 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 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 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 2.39843 2.62432 2.70360 1.93692 2.53315 2.62653 2.86765 2.76993 2.62952 2.80798 2.68647 2.68722 2.86173 2.09510 2.09630 2.06964 2.66110 2.06691 2.66606 2.07315 2.56333 2.08125 2.67509 2.06973 2.67172 2.06958 2.07002 2.07058 2.07368 2.17849 2.10845 1.99622 2.05312 2.04895 2.16903 2.06515 2.10693 2.08450 2.09176 2.06368 2.14369 2.07582 1.99877 1.90501 1.87105 1.91930 1.92676 1.83530 2.09266 2.21189 1.97860 2.18372 2.00686 2.09257 2.10299 2.05691 2.12329 2.10198 2.12164 2.05931 2.18360 2.01806 2.08126 2.09892 2.08961 2.09465 2.09835 2.08903 2.09578 2.08827 2.09914 2.09577 2.12238 2.12246 2.03833 0.02865 -3.11559 -3.10453 0.03442 3.12738 -0.02395 -0.02214 3.10971 -0.00934 3.13491 -0.01236 3.13779 2.71617 -1.40697 0.57231 -0.43716 1.72288 -2.58103 -0.01914 3.13298 3.13347 0.00241 -3.11431 0.01834 0.01544 -3.13509 -2.98724 0.15681 0.15173 -2.98740 3.13576 -0.00829 -0.00819 3.13094 -3.13600 0.03034 0.00806 -3.10878 2.16921 -0.99745 0.01682 3.13335 -2.00051 1.11602 0.00196 -3.13897 -3.13708 0.00518 -0.00171 -3.13722 3.11600 -0.01951 3.10725 -0.02939 -0.00845 3.13810 0.00450 -3.14116 -3.13776 -0.00023 -0.00462 3.14103 3.13086 -0.00667 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00007 -0.00020 -0.00013 -0.00031 -0.00025 0.00000 0.00013 0.00011 0.00024 0.00011 0.00004 0.00003 0.00011 0.00022 0.00023 0.00029 0.00021 0.00021 0.00028 0.00013 -0.00001 0.00014 0.00000 -0.00006 -0.00015 -0.00008 -0.00017 -0.00127 -0.00127 -0.00121 -0.00120 0.00002 0.00007 0.00001 0.00006 -0.00004 -0.00025 -0.00004 -0.00024 -0.00046 -0.00039 -0.00046 -0.00040 -0.00052 -0.00046 0.00002 0.00004 -0.00004 -0.00002 0.00003 -0.00004 0.00023 0.00016 0.00009 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00007 0.00005 0.00003 0.00004 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00004 0.00001 -0.00007 0.00005 0.00023 0.00023 0.00018 0.00015 0.00015 0.00010 -0.00011 -0.00009 -0.00003 -0.00002 0.00014 0.00002 0.00006 -0.00006 0.00016 0.00009 0.00019 0.00011 0.00000 -0.00003 0.00007 0.00004 0.00001 0.00009 -0.00006 0.00001 -0.00012 -0.00007 -0.00011 -0.00007 -0.00010 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00010 -0.00001 0.00000 0.00006 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00009 -0.00019 -0.00010 -0.00027 -0.00018 0.00001 0.00012 0.00008 0.00020 0.00014 0.00005 -0.00004 0.00016 0.00045 0.00046 0.00048 0.00036 0.00036 0.00038 0.00002 -0.00011 0.00011 -0.00002 0.00007 -0.00013 -0.00002 -0.00023 -0.00111 -0.00118 -0.00102 -0.00109 0.00002 0.00004 0.00008 0.00010 -0.00003 -0.00016 -0.00010 -0.00023 -0.00057 -0.00046 -0.00057 -0.00046 -0.00062 -0.00051 -0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00000 0.00018 0.00012 0.00013 0.00002 0.00002 -0.00009 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00006 0.00004 2.39848 2.62434 2.70349 1.93692 2.53315 2.62659 2.86766 2.76996 2.62948 2.80801 2.68644 2.68726 2.86172 2.09509 2.09629 2.06964 2.66112 2.06691 2.66604 2.07315 2.56335 2.08125 2.67507 2.06973 2.67173 2.06958 2.07002 2.07057 2.07367 2.17848 2.10839 1.99628 2.05310 2.04893 2.16905 2.06515 2.10695 2.08452 2.09172 2.06365 2.14372 2.07581 1.99877 1.90501 1.87101 1.91931 1.92676 1.83533 2.09268 2.21183 1.97862 2.18371 2.00685 2.09259 2.10299 2.05695 2.12325 2.10198 2.12163 2.05932 2.18359 2.01810 2.08123 2.09892 2.08960 2.09466 2.09835 2.08905 2.09577 2.08828 2.09914 2.09576 2.12233 2.12242 2.03842 0.02845 -3.11569 -3.10480 0.03424 3.12739 -0.02383 -0.02207 3.10990 -0.00919 3.13496 -0.01240 3.13794 2.71662 -1.40651 0.57279 -0.43681 1.72324 -2.58064 -0.01912 3.13288 3.13358 0.00240 -3.11423 0.01821 0.01542 -3.13532 -2.98835 0.15563 0.15071 -2.98849 3.13578 -0.00825 -0.00811 3.13104 -3.13603 0.03017 0.00797 -3.10901 2.16863 -0.99791 0.01624 3.13289 -2.00113 1.11551 0.00194 -3.13898 -3.13712 0.00515 -0.00166 -3.13722 3.11618 -0.01938 3.10738 -0.02936 -0.00843 3.13801 0.00448 -3.14115 -3.13779 -0.00024 -0.00462 3.14101 3.13093 -0.00663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002519 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272447e-08 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 1 2 2 2 3 3 4 4 4 5 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 8 5 8 19 5 9 7 8 9 6 10 11 12 17 18 20 13 21 14 22 16 23 15 24 15 25 26 27 28 1.2692 1.3887 1.4307 1.025 1.3405 1.3899 1.5175 1.4658 1.3915 1.4859 1.4216 1.422 1.5144 1.1087 1.1093 1.0952 1.4082 1.0938 1.4108 1.0971 1.3565 1.1014 1.4156 1.0953 1.4138 1.0952 1.0954 1.0957 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 5 7 7 8 2 2 3 5 5 10 4 4 4 12 12 17 1 1 2 3 3 4 6 6 13 6 6 14 7 7 16 10 10 15 11 11 15 13 13 14 12 12 27 2 2 2 3 4 4 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 14 14 14 15 15 15 16 16 16 8 19 19 9 8 9 9 3 6 6 10 11 11 12 17 18 17 18 18 2 4 4 4 20 20 13 21 21 14 22 22 16 23 23 15 24 24 15 25 25 14 26 26 27 28 28 124.8183 120.8051 114.375 117.6349 117.3964 124.276 118.3243 120.718 119.4329 119.8489 118.24 122.8244 118.9355 114.5213 109.1493 107.203 109.9679 110.395 105.1549 119.9003 126.7318 113.3652 125.1181 114.9848 119.8953 120.4922 117.8522 121.6555 120.4346 121.561 117.9899 125.1108 115.6264 119.2475 120.2595 119.7257 120.0148 120.2268 119.6927 120.0795 119.6493 120.2716 120.0787 121.6035 121.6083 116.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 19 19 5 5 19 19 9 9 5 5 8 8 8 9 9 9 7 7 9 9 7 7 8 8 2 2 3 3 5 5 11 11 5 5 10 10 4 4 17 17 18 18 6 6 21 21 6 6 22 22 7 7 23 23 10 10 24 24 11 11 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 8 8 8 8 5 5 9 9 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 3 6 3 6 1 4 1 4 2 6 4 20 12 17 18 12 17 18 1 2 1 2 3 20 3 20 10 11 10 11 13 21 13 21 14 22 14 22 16 23 16 23 16 23 15 24 15 24 15 25 15 25 27 28 27 28 14 26 14 26 13 26 13 1.6415 -178.5099 -177.8765 1.9721 179.1857 -1.3722 -1.2688 178.1733 -0.5349 179.6171 -0.708 179.782 155.6252 -80.6132 32.7909 -25.0476 98.7139 -147.8819 -1.0968 179.5067 179.5348 0.1383 -178.4367 1.0511 0.8847 -179.6276 -171.1563 8.9846 8.6937 -171.1654 179.6661 -0.475 -0.4692 179.3897 -179.6798 1.7382 0.462 -178.12 124.2864 -57.1495 0.9636 179.5277 -114.6209 63.9432 0.1123 -179.8498 -179.7412 0.2968 -0.0981 -179.7494 178.5336 -1.1177 178.0321 -1.6836 -0.4841 179.8001 0.2579 -179.9751 -179.7802 -0.0132 -0.2647 179.9679 179.3852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266992 0.000000 4.080344 2.392915 0.000000 2.422364 2.442510 2.434141 0.000000 3.557360 1.405958 1.329744 2.787395 0.000000 4.737289 2.471444 2.443432 4.270977 1.483828 0.000000 2.941160 3.812898 3.818279 1.498669 4.286025 5.769573 0.000000 1.214801 1.446798 2.872309 1.462972 2.491333 3.823665 2.526214 0.000000 3.609493 2.744277 1.395891 1.368328 2.344566 3.720162 2.518522 2.453449 0.000000 5.829236 3.608315 3.007471 5.117712 2.492264 1.403068 6.586181 4.868030 4.348213 0.000000 5.121183 3.024344 3.580132 5.114893 2.505329 1.404084 6.576836 4.419081 4.753154 2.435018 0.000000 4.095337 4.789821 4.371404 2.491849 5.055539 6.500075 1.502137 3.638987 3.046009 7.057598 7.509560 0.000000 7.012339 4.783511 4.355266 6.482544 3.775315 2.421148 7.962355 6.131415 5.721104 1.397849 2.803167 8.454750 0.000000 6.437782 4.360992 4.765281 6.478942 3.782566 2.420506 7.953265 5.782031 6.031599 2.802463 1.396408 8.832614 2.424545 0.000000 7.272984 5.086748 5.078809 7.064516 4.277427 2.793636 8.563090 6.515607 6.438949 2.423112 2.423669 9.250094 1.398128 1.399829 0.000000 5.308739 6.037832 5.365308 3.649325 6.202975 7.636465 2.496829 4.884559 4.008274 8.144088 8.656496 1.331029 9.537493 9.975249 10.369773 0.000000 3.580460 4.390318 4.200722 2.141754 4.765774 6.222245 1.112348 3.181530 2.901076 7.111337 6.922459 2.173090 8.463484 8.304409 8.990208 2.661391 0.000000 2.476684 3.999149 4.589825 2.156478 4.788335 6.238797 1.119102 2.563319 3.424270 7.145596 6.920846 2.139512 8.490929 8.302367 9.001017 3.079112 1.767575 0.000000 2.471903 1.024837 3.311968 3.374201 2.120360 2.650432 4.639015 2.126101 3.768885 3.815780 2.822531 5.649641 4.786878 4.043149 4.878717 6.925361 5.224864 4.639579 0.000000 4.564953 3.839870 2.099757 2.166633 3.297070 4.542922 2.791003 3.471857 1.098867 4.975926 5.624787 2.924574 6.318539 6.837173 7.135084 3.572232 2.972717 3.861247 4.863917 0.000000 5.943602 3.863667 2.811200 4.922292 2.697466 2.165577 6.309097 4.912821 4.033010 1.092164 3.422914 6.557369 2.166647 3.894474 3.415457 7.585476 6.894292 6.949451 4.259009 4.508622 0.000000 4.655175 2.849097 3.828802 4.927983 2.727783 2.170755 6.302781 4.102442 4.785093 3.424451 1.089794 7.405738 3.892780 2.157358 3.410121 8.543956 6.554646 6.544636 2.547667 5.712734 4.324979 0.000000 4.122086 4.644576 4.286347 2.695625 4.885945 6.252902 2.194206 3.644631 3.148335 6.664297 7.356412 1.091997 8.042974 8.621700 8.923056 2.121451 3.105747 2.656719 5.454185 3.147339 6.080620 7.372674 0.000000 7.897664 5.699577 5.059833 7.242131 4.648055 3.408931 8.688705 6.991847 6.396802 2.157493 3.892934 9.034244 1.089781 3.412359 2.160938 10.072652 9.224943 9.261609 5.744135 6.883624 2.492685 4.982498 8.548537 0.000000 6.975750 5.062897 5.680226 7.238175 4.659879 3.408953 8.675778 6.442794 6.886797 3.892047 2.156914 9.657583 3.411202 1.089614 2.161189 10.802134 8.965977 8.954518 4.618976 7.716029 4.984010 2.481973 9.500633 4.311247 0.000000 8.306421 6.149207 6.145589 8.154421 5.367369 3.883579 9.652983 7.585326 7.515027 3.410221 3.409878 10.329449 2.160034 2.160703 1.089947 11.444373 10.074176 10.083061 5.879451 8.183214 4.315597 4.307687 9.983096 2.488973 2.487501 0.000000 6.190379 6.846799 6.042984 4.533928 6.934449 8.320306 3.495465 5.756964 4.756506 8.685873 9.425954 2.123744 10.064508 10.705622 10.993110 1.080544 3.738550 4.022926 7.732552 4.217536 8.020682 9.397786 2.498470 10.507146 11.580998 12.051114 0.000000 5.678815 6.491259 5.806860 4.052459 6.666591 8.112529 2.788349 5.298188 4.423836 8.718228 9.037591 2.132992 10.104562 10.378492 10.860067 1.080022 2.506638 3.335890 7.382753 3.934243 8.231341 8.831863 3.104129 10.690948 11.149577 11.938238 1.799597 0.000000 1.5179530 0.2390874 0.2149491 -9.94878 -9.93445 -9.92711 -9.92445 -9.92064 -9.92014 -9.91982 -9.91871 -9.90622 -9.90522 -9.88694 -0.98724 -0.91434 -0.82941 -0.80313 -0.75825 -0.71979 -0.69716 -0.69236 -0.63883 -0.60777 -0.59065 -0.56589 -0.54834 -0.51473 -0.50613 -0.48696 -0.48298 -0.44111 -0.42992 -0.42372 -0.41196 -0.40622 -0.39355 -0.38891 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1.31276 1.37815 1.40531 1.47322 1.48861 1.69847 22.27434 22.36860 22.43797 22.49908 22.54327 22.56295 22.58964 22.64106 22.65953 22.66919 22.69155 22.70921 22.77710 31.45277 31.54462 41.56409 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 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 -18.74301 -14.05979 -14.00422 -10.01286 -10.00053 -9.94878 -9.93445 -9.92711 -9.92445 -9.92064 -9.92014 -9.91982 -9.91871 -9.90622 -9.90522 -9.88694 -0.98724 -0.91434 -0.82941 -0.80313 -0.75825 -0.71979 -0.69716 -0.69236 -0.63883 -0.60777 -0.59065 -0.56589 -0.54834 -0.51473 -0.50613 -0.48696 -0.48298 -0.44111 -0.42992 -0.42372 -0.41196 -0.40622 -0.39355 -0.38891 -0.38417 -0.36948 -0.36105 -0.35141 -0.33433 -0.32866 -0.32372 -0.31846 -0.30750 -0.28396 -0.24886 -0.24598 -0.23576 -0.22466 -0.21599 -0.20902 -0.09143 -0.05732 -0.05238 -0.02807 -0.01779 0.05758 0.06431 0.08477 0.08760 0.10643 0.11260 0.12155 0.12276 0.12909 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-0.21419 0.03967 -0.24016 0.78275 0.74979 0.05044 -0.33801 3.06039 -0.06780 0.20735 -0.33706 0.63082 -1.93868 -0.69941 0.01523 0.06866 0.13587 -0.01117 -0.06639 -0.02579 0.00485 -0.00083 0.00033 -0.00208 -0.02935 0.00470 0.00226 -0.02283 0.07887 0.00300 0.01235 0.01388 0.01025 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.96888 0.83617 1.28624 1.08805 1.04521 0.41663 0.21423 0.36806 1.15927 0.83096 0.83633 0.74894 0.99055 0.98913 1.10840 0.15738 0.15321 0.45310 1.15970 0.83035 0.88386 0.73435 0.96300 1.10046 0.88280 -0.04013 0.21585 0.29195 1.17433 0.81402 0.75556 0.38345 0.91630 0.90307 0.79456 -0.10464 -0.15210 0.24815 1.17444 0.81397 0.77840 0.35031 0.93620 0.83083 0.77334 -0.03214 0.11156 0.21271 1.17430 0.81387 0.75614 0.41618 0.89466 0.88181 0.85230 -0.12339 -0.02977 0.01647 1.17418 0.81417 0.72083 0.71267 0.86360 0.93945 0.90823 0.11413 0.19675 0.15107 1.17447 0.81390 0.78907 0.21442 0.83181 0.91953 0.77193 0.12792 0.12541 0.16548 1.17441 0.81401 0.76368 0.53522 0.86343 0.97193 0.75224 0.12189 0.19668 0.20632 1.17438 0.81398 0.75575 0.54967 0.93570 0.85335 0.83064 0.08727 0.17128 0.20422 1.17435 0.81401 0.75176 0.54341 0.93032 0.85881 0.84098 0.07889 0.21664 0.20105 1.17447 0.81413 0.76381 0.42698 0.87670 0.81161 0.89792 0.05940 0.11618 0.07687 1.17439 0.81412 0.75720 0.50783 0.92560 0.86124 0.83414 -0.00414 0.17103 0.17815 1.17439 0.81413 0.75682 0.50642 0.92698 0.85864 0.83562 0.02544 0.15209 0.16885 1.17440 0.81414 0.75823 0.51501 0.94856 0.84580 0.82133 0.15076 0.08768 0.11209 1.17440 0.81428 0.75476 0.57976 0.87912 0.83665 0.92541 0.16426 0.23368 0.24902 0.50623 0.26795 0.49875 0.24423 0.48533 0.17054 0.51269 0.22021 0.51349 0.22260 0.51807 0.22646 0.51724 0.24258 0.51781 0.24494 0.51809 0.24518 0.51789 0.24421 0.51974 0.26038 0.52023 0.25399 2.7386 0.8513 0.0351 2.8681 -79.1114 -100.8680 -91.1521 -10.3483 2.7934 5.8237 11.2658 -10.4909 -0.7749 -10.3483 2.7934 5.8237 76.4539 39.5493 -10.7470 31.9823 34.1860 -15.6995 -1.2871 7.1575 -2.5325 12.8654 -5205.0619 -881.9119 -263.8546 -68.8215 127.9483 -48.8954 -45.5717 54.5894 -53.0383 -1089.2230 -973.6334 -163.3946 63.3031 27.0032 1.2762 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 0 200.1518999999999 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338387 0.000000 4.155964 2.372195 0.000000 2.446352 2.420480 2.468436 0.000000 3.630070 1.388731 1.340485 2.812602 0.000000 4.817627 2.482861 2.446959 4.298250 1.485920 0.000000 2.941782 3.813102 3.871840 1.517493 4.329942 5.815436 0.000000 1.269196 1.430682 2.890631 1.465783 2.498859 3.835660 2.549179 0.000000 3.653816 2.694836 1.389899 1.391481 2.336043 3.711497 2.572427 2.453604 0.000000 6.080532 3.754501 2.833097 5.141576 2.495598 1.421621 6.627648 4.990422 4.221198 0.000000 5.066193 2.945238 3.751638 5.193440 2.553598 1.422016 6.674817 4.369052 4.886072 2.449348 0.000000 4.372314 4.940561 4.363217 2.550214 5.153673 6.605669 1.514364 3.848812 2.988780 7.168167 7.650244 0.000000 7.269624 4.933831 4.239756 6.523212 3.797932 2.456755 8.019662 6.258877 5.628680 1.408193 2.824363 8.574357 0.000000 6.448787 4.352955 4.902540 6.566462 3.838335 2.458668 8.061041 5.778689 6.144554 2.824641 1.410820 8.983073 2.446000 0.000000 7.432835 5.180111 5.103324 7.140595 4.328026 2.842899 8.657840 6.595676 6.460195 2.448669 2.448994 9.396694 1.415599 1.413812 0.000000 5.488472 6.078770 5.284385 3.662684 6.200120 7.626870 2.548766 4.998152 3.925859 8.090115 8.719163 1.356454 9.488759 10.032071 10.381263 0.000000 3.206308 4.238829 4.383139 2.153072 4.798249 6.251090 1.108680 2.979469 3.144075 7.101745 7.038671 2.160826 8.473719 8.423395 9.065859 2.674065 0.000000 2.565976 4.002322 4.558439 2.128169 4.781344 6.236216 1.109312 2.616980 3.379625 7.173775 6.941625 2.166732 8.534627 8.343158 9.057036 3.234532 1.761475 0.000000 2.492062 1.024976 3.298840 3.335078 2.106436 2.676263 4.613482 2.075531 3.719439 4.074324 2.607683 5.830481 5.050781 3.967519 5.013857 6.990494 4.981999 4.630759 0.000000 4.582729 3.788610 2.101713 2.157504 3.297808 4.547681 2.808596 3.456615 1.095205 4.794243 5.818382 2.668886 6.176771 7.002529 7.160175 3.347195 3.340349 3.758910 4.813224 0.000000 6.252705 4.033879 2.441094 4.894361 2.657816 2.161066 6.298416 5.058866 3.762292 1.093761 3.429067 6.628972 2.189972 3.918064 3.450314 7.463231 6.807723 6.949675 4.581074 4.118092 0.000000 4.441095 2.665233 4.139202 5.060517 2.819411 2.204258 6.455021 3.986884 5.050554 3.456968 1.097066 7.589661 3.920707 2.155630 3.428243 8.690441 6.756032 6.590288 1.997975 6.075390 4.350451 0.000000 4.692151 5.057872 4.362673 2.876088 5.175802 6.564977 2.224628 4.104703 3.112298 7.035069 7.652560 1.101352 8.417043 8.941179 9.283590 2.124327 3.123293 2.609905 5.939614 2.764500 6.453819 7.664176 0.000000 8.225714 5.890547 4.874568 7.270549 4.665699 3.446523 8.731438 7.157920 6.243152 2.170739 3.919612 9.142665 1.095252 3.439551 2.180512 9.985839 9.202847 9.309264 6.086945 6.639383 2.525374 5.015907 8.936899 0.000000 6.901678 5.009995 5.874946 7.337966 4.722937 3.448132 8.797351 6.398938 7.053414 3.919793 2.172682 9.814140 3.440184 1.095177 2.179534 10.887081 9.118086 8.994416 4.436363 7.962359 5.013153 2.468315 9.799346 4.347181 0.000000 8.479357 6.253692 6.171638 8.235907 5.423361 3.938308 9.753153 7.675108 7.538189 3.441565 3.441034 10.479671 2.183396 2.179718 1.095409 11.454376 10.154729 10.147067 6.031083 8.208128 4.360167 4.326491 10.348976 2.515667 2.511732 0.000000 6.475139 6.953833 5.937344 4.564088 6.957973 8.340339 3.544786 5.940191 4.638187 8.669919 9.506096 2.144354 10.049464 10.780455 11.029897 1.095703 3.766676 4.154316 7.890589 3.891056 7.947325 9.553209 2.468915 10.457308 11.678259 12.085265 0.000000 5.621313 6.336438 5.667482 3.978205 6.521175 7.942984 2.819227 5.220978 4.334223 8.465440 8.972374 2.145785 9.853826 10.294338 10.695815 1.097343 2.484630 3.536092 7.214393 3.835571 7.887658 8.885623 3.113238 10.381526 11.112975 11.768286 1.867753 0.000000 1.4381914 0.2400417 0.2073708 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= 177 177 177 177 177 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 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= 7260 NPrTT= 37500 LenC2= 6427 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.32D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.084661555169 -686.161674528481 -0.077012973311 -686.234325505479 -0.072650976999 -685.835087254057 0.399238251423 -686.359037789978 -0.523950535921 -686.380886483151 -0.021848693174 -686.385387969968 -0.004501486816 -686.385761925704 -0.000373955736 -686.385784442208 -0.000022516504 -686.385788521406 -0.000004079198 -686.385865932296 -0.000077410890 -686.385865553992 0.000000378304 -686.385866164876 -0.000000610884 -686.385866175077 -0.000000010201 -686.385866203019 -0.000000027943 -686.385866204795 -0.000000001776 -686.385866204831 -0.000000000036 -686.385866204820 0.000000000011 -686.385866204833 -0.000000000013 -686.385866205 19 6.836053796434e+02 -3.540870789906e+03 1.199213880975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07744285e+00 3.34938126e-01 1.37911903e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 -0.038844789 -0.068126201 0.007923175 -0.000088259 0.029476281 -0.005799051 0.001244224 0.007615094 0.001140796 -0.006795212 -0.014139616 -0.000416639 -0.003181889 -0.012165709 0.001905444 -0.014368469 0.000066251 -0.001124347 -0.008711982 -0.013491250 -0.006496437 0.044275771 0.047557245 -0.006452132 0.016182604 0.011422148 0.000388581 -0.003261482 0.008197897 0.004522426 -0.002389919 -0.007532033 -0.001502316 0.012494507 -0.008823058 -0.001335829 0.002383034 0.008025522 0.006506044 0.007046747 -0.006623039 -0.005786128 0.011823872 -0.000719628 -0.000431683 -0.019099339 0.015960470 0.001837187 -0.001806284 0.001728243 0.003763343 0.006611178 0.004431615 -0.000550236 -0.001528902 -0.000980131 0.000610907 -0.000998704 -0.003448748 0.000635088 -0.002106435 0.000226385 0.000068198 -0.002400337 -0.002603559 -0.002840752 -0.000501484 0.001532906 0.005714609 0.001713729 0.002376775 0.002358081 0.002267596 -0.002186503 -0.002388326 0.003848829 0.000172723 0.000090522 -0.002705019 0.005460787 0.010811462 -0.001103587 -0.003410867 -0.013151987 0.068126201 0.013226804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.400883379954 -686.400937892789 -0.000054512835 -686.400937920012 -0.000000027223 -686.400938031688 -0.000000111677 -686.400938127886 -0.000000096198 -686.400938129487 -0.000000001601 -686.400938129590 -0.000000000103 -686.400938129618 -0.000000000028 -686.400938129609 0.000000000009 -686.400938130 9 6.829888283390e+02 -3.525142689961e+03 1.191661831834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -18.740794 -14.067135 -14.009114 -10.013230 -10.006665 -9.949558 -9.942300 -9.933073 -9.931654 -9.927147 -9.926691 -9.923391 -9.920927 -9.911904 -9.909912 -9.896642 -0.962405 -0.914178 -0.834250 -0.798527 -0.754061 -0.718744 -0.695324 -0.689720 -0.640941 -0.610775 -0.594994 -0.566283 -0.551489 -0.518768 -0.508408 -0.479932 -0.475665 -0.444567 -0.426367 -0.417910 -0.415957 -0.407640 -0.394562 -0.389522 -0.382160 -0.364289 -0.357204 -0.352095 -0.333294 -0.329875 -0.325596 -0.319543 -0.308514 -0.286374 -0.247644 -0.246174 -0.238412 -0.224676 -0.215316 -0.207048 -0.102312 -0.063055 -0.053273 -0.028700 -0.017743 0.039934 0.056749 0.090963 0.096250 0.104628 0.111131 0.116287 0.119837 0.123668 0.135428 0.141796 0.148019 0.155941 0.159825 0.165524 0.177427 0.189658 0.192644 0.198082 0.206701 0.222341 0.230847 0.237752 0.242241 0.252118 0.260090 0.264808 0.268290 0.280346 0.290556 0.295012 0.301111 0.308114 0.316243 0.325288 0.329640 0.343031 0.346170 0.349498 0.352105 0.356889 0.370058 0.374150 0.380439 0.382654 0.386056 0.390727 0.394291 0.409191 0.420310 0.424564 0.432411 0.453630 0.455530 0.465143 0.475864 0.495932 0.507662 0.522292 0.534118 0.555402 0.560269 0.570743 0.584245 0.592108 0.606399 0.618608 0.634713 0.645572 0.647829 0.671616 0.689594 0.708692 0.756686 0.780086 0.795981 0.800437 0.836381 0.854714 0.866599 0.873210 0.900011 0.916384 0.929101 0.944230 0.962621 0.980702 0.981912 1.001897 1.031922 1.059990 1.068255 1.084923 1.126618 1.127884 1.165226 1.184157 1.198693 1.250956 1.269972 1.301603 1.319063 1.380604 1.407556 1.477110 1.524329 1.704118 22.262395 22.381299 22.434532 22.488661 22.536009 22.561920 22.584638 22.631667 22.663103 22.667714 22.676327 22.695500 22.759016 31.454735 31.558153 41.566081 29.117572 22.043364 22.045208 15.956181 15.955558 15.954542 15.953887 15.954769 15.954586 15.955630 15.956156 15.955578 15.954281 15.956974 15.956158 15.956974 2.251551 2.169901 2.113567 1.513276 1.612109 1.572113 1.613407 1.681197 1.630301 1.607425 1.663085 1.486657 1.657964 1.394862 1.316574 1.359615 1.379919 1.435735 1.192590 1.202807 1.350227 1.341338 1.250960 1.254263 1.187243 1.340043 2.088484 1.355352 1.303714 1.453492 1.401100 1.375929 1.219358 1.363450 1.443179 1.141390 1.407569 1.768325 2.275707 1.691215 1.569090 1.710001 1.551531 1.354511 1.743230 1.385243 1.936330 1.233953 1.770937 1.540709 1.122327 1.157334 1.131144 1.270850 1.277046 1.559138 1.902056 1.535054 1.453510 1.307625 1.593685 1.392948 1.052155 1.346532 1.137944 1.105324 1.232583 1.505641 1.222737 1.711426 1.345480 1.365004 1.370007 1.787788 1.597648 1.257251 1.513810 1.751575 1.382356 1.512130 1.530858 2.382316 1.762026 1.945467 1.607344 1.725988 1.819326 1.656640 1.968123 1.610868 1.939321 1.857550 1.645834 2.150998 1.978575 1.879838 2.410672 1.558169 1.895020 1.721049 2.269023 1.657433 2.413922 2.622679 1.992590 2.662577 2.582897 2.446728 1.977213 2.883708 3.148028 2.300703 2.116469 1.949341 2.248005 2.069021 2.210021 2.710207 2.357118 2.418181 2.564320 2.626872 2.900969 2.818381 2.798169 2.736966 2.848950 2.799709 2.840939 2.936803 2.879415 2.863952 2.925731 2.826329 3.037928 2.694185 2.727163 2.825028 2.593639 2.648012 2.862553 2.639209 2.650604 2.949730 2.763293 2.772607 2.969450 2.960337 3.105147 2.947555 4.058634 5.206634 57.410684 57.410193 57.394920 57.410711 57.405711 57.400937 57.400654 57.407409 57.396452 57.393038 57.397765 57.378817 57.380754 80.074301 80.069261 105.843101 6.829888283390D+02 PT2855.500S 2018-02-21T09:45:55.000+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 O 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 -0.215163 -0.427259 -0.022186 0.267295 0.050378 0.347431 -0.595091 0.066055 -0.399828 -0.376236 -0.410223 -0.018066 -0.219552 -0.219379 -0.227993 -0.611355 0.225824 0.257017 0.344127 0.267099 0.263904 0.255469 0.240186 0.237249 0.236736 0.237903 0.219883 0.225776 0.00000 -9.94956 -9.94230 -9.93307 -9.93165 -9.92715 -9.92669 -9.92339 -9.92093 -9.91190 -9.90991 -9.89664 -0.96240 -0.91418 -0.83425 -0.79853 -0.75406 -0.71874 -0.69532 -0.68972 -0.64094 -0.61078 -0.59499 -0.56628 -0.55149 -0.51877 -0.50841 -0.47993 -0.47567 -0.44457 -0.42637 -0.41791 -0.41596 -0.40764 -0.39456 -0.38952 -0.38216 -0.36429 -0.35720 -0.35210 -0.33329 -0.32987 -0.32560 -0.31954 -0.30851 -0.28637 -0.24764 -0.24617 -0.23841 -0.22468 -0.21532 -0.20705 -0.10231 -0.06305 -0.05327 -0.02870 -0.01774 0.03993 0.05675 0.09096 0.09625 0.10463 0.11113 0.11629 0.11984 0.12367 0.13543 0.14180 0.14802 0.15594 0.15983 0.16552 0.17743 0.18966 0.19264 0.19808 0.20670 0.22234 0.23085 0.23775 0.24224 0.25212 0.26009 0.26481 0.26829 0.28035 0.29056 0.29501 0.30111 0.30811 0.31624 0.32529 0.32964 0.34303 0.34617 0.34950 0.35210 0.35689 0.37006 0.37415 0.38044 0.38265 0.38606 0.39073 0.39429 0.40919 0.42031 0.42456 0.43241 0.45363 0.45553 0.46514 0.47586 0.49593 0.50766 0.52229 0.53412 0.55540 0.56027 0.57074 0.58425 0.59211 0.60640 0.61861 0.63471 0.64557 0.64783 0.67162 0.68959 0.70869 0.75669 0.78009 0.79598 0.80044 0.83638 0.85471 0.86660 0.87321 0.90001 0.91638 0.92910 0.94423 0.96262 0.98070 0.98191 1.00190 1.03192 1.05999 1.06825 1.08492 1.12662 1.12788 1.16523 1.18416 1.19869 1.25096 1.26997 1.30160 1.31906 1.38060 1.40756 1.47711 1.52433 1.70412 22.26240 22.38130 22.43453 22.48866 22.53601 22.56192 22.58464 22.63167 22.66310 22.66771 22.67633 22.69550 22.75902 31.45473 31.55815 41.56608 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97235 0.86054 1.26815 1.06257 1.04539 0.42694 0.25324 0.37669 1.15922 0.83098 0.83340 0.74440 0.99279 1.00444 1.10918 0.15811 0.15233 0.43383 1.15970 0.83032 0.88260 0.74836 0.96050 1.08623 0.89581 -0.03549 0.22735 0.29503 1.17439 0.81404 0.75684 0.39809 0.90722 0.88967 0.79049 -0.09213 -0.11642 0.21903 1.17442 0.81400 0.77845 0.31135 0.93369 0.82951 0.78045 -0.04563 0.12523 0.19284 1.17434 0.81388 0.75389 0.45782 0.88574 0.90838 0.81709 -0.09353 -0.17704 0.13295 1.17421 0.81418 0.72398 0.69305 0.85555 0.93207 0.91393 0.10815 0.17649 0.16645 1.17451 0.81394 0.78551 0.24556 0.82785 0.89779 0.77327 0.13791 0.11784 0.17139 1.17442 0.81402 0.76286 0.54683 0.86519 0.95249 0.76521 0.12216 0.20089 0.21159 1.17440 0.81400 0.75615 0.56884 0.93746 0.90088 0.76743 0.04791 0.16991 0.20786 1.17437 0.81404 0.75027 0.55216 0.92427 0.89485 0.79547 0.05784 0.14765 0.22242 1.17449 0.81413 0.76082 0.44894 0.83264 0.82434 0.91089 0.10415 0.09415 0.07211 1.17441 0.81413 0.75543 0.53050 0.92029 0.90470 0.78114 -0.01026 0.13382 0.21946 1.17441 0.81413 0.75531 0.53010 0.91955 0.90097 0.78534 0.04098 0.11107 0.21392 1.17444 0.81415 0.75906 0.52716 0.94399 0.88166 0.76987 0.14651 0.02016 0.19002 1.17446 0.81430 0.75532 0.59333 0.83800 0.84250 0.92717 0.19803 0.21475 0.23256 0.50676 0.25311 0.50225 0.24746 0.48796 0.17487 0.51413 0.21891 0.50906 0.20435 0.51858 0.27831 0.51445 0.25619 0.51512 0.25050 0.51532 0.25145 0.51502 0.24907 0.51275 0.26980 0.51252 0.26538 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 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 -0.257566 -0.418676 -0.050431 0.258789 0.105684 0.326486 -0.558063 0.054434 -0.415656 -0.344835 -0.333346 -0.036656 -0.223610 -0.245784 -0.227037 -0.590407 0.240129 0.250296 0.337175 0.266959 0.286587 0.203107 0.229360 0.234372 0.233227 0.235912 0.217455 0.222096 0.00000 1.19561323e+00 4.90012731e-01 1.70535440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0389 1.2455 0.4335 3.3128 -78.2868 -98.8456 -94.5647 -10.6378 -2.4853 1.1201 12.2789 -8.2799 -3.9990 -10.6378 -2.4853 1.1201 88.9551 46.4809 -6.4403 41.0123 38.1147 -2.4368 -9.9271 10.2426 8.4179 18.6889 -5324.3847 -954.7177 -229.1322 -78.6808 68.5325 -52.1721 -137.7873 35.5762 -134.2610 -1070.8883 -1008.9630 -186.4230 11.0927 -15.9875 -8.0462 0 -686.4009381 6.778E-9 1.402E-5 9.1290501,-6.1559213,-2.9731287,-7.90891,-1.8477277,0.8327349 C01 [X(C13H12N2O1)] 1.1956132 0.4900127 0.1705354 @ -0.000018576 -0.000027074 -0.000013843 -0.000043452 -0.000028015 -0.000014933 0.000031747 0.000002711 -0.000006481 -0.000000301 0.000017684 0.000001600 -0.000006963 0.000012412 0.000010542 0.000005020 0.000020422 0.000005731 -0.000003275 -0.000000440 -0.000008675 0.000062423 0.000033215 0.000012903 -0.000036481 -0.000019832 0.000010031 -0.000022485 -0.000017101 -0.000004626 0.000020171 -0.000010363 -0.000000477 0.000003688 -0.000009265 0.000001027 0.000015129 -0.000004920 0.000000173 -0.000013786 -0.000006138 -0.000003929 -0.000003933 0.000012285 0.000011102 -0.000016322 0.000009977 -0.000009459 -0.000000407 0.000001883 -0.000001614 0.000004192 0.000002484 -0.000001647 0.000007300 0.000006656 0.000000139 0.000003586 0.000002868 -0.000004315 0.000004157 0.000002374 0.000005209 -0.000002395 0.000002554 0.000001499 -0.000002546 0.000000968 -0.000002579 -0.000002008 -0.000000986 0.000005219 0.000002066 0.000001783 0.000002328 -0.000000058 -0.000001916 0.000003823 0.000006042 -0.000002342 0.000002338 0.000007466 -0.000001885 -0.000001086 200.1518999999999 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259158 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26198.inp" -scrdir="/scratch/" chk=000259158-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 000259158 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 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 15.9949146 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 0 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 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| 0.000104 0.000030 0.103852 0.032450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.011453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.0911096503 184 432 184 56 56 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 0 200.1518999999999 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338386 0.000000 4.155964 2.372195 0.000000 2.446352 2.420481 2.468436 0.000000 3.630069 1.388731 1.340485 2.812602 0.000000 4.817627 2.482862 2.446960 4.298251 1.485921 0.000000 2.941783 3.813102 3.871840 1.517492 4.329942 5.815437 0.000000 1.269196 1.430682 2.890631 1.465783 2.498858 3.835660 2.549179 0.000000 3.653817 2.694837 1.389898 1.391481 2.336043 3.711497 2.572428 2.453604 0.000000 6.080531 3.754501 2.833097 5.141576 2.495598 1.421621 6.627648 4.990422 4.221197 0.000000 5.066193 2.945238 3.751638 5.193441 2.553598 1.422016 6.674818 4.369053 4.886072 2.449348 0.000000 4.372314 4.940561 4.363216 2.550214 5.153672 6.605669 1.514364 3.848812 2.988780 7.168167 7.650244 0.000000 7.269624 4.933831 4.239756 6.523212 3.797932 2.456754 8.019662 6.258876 5.628680 1.408193 2.824362 8.574357 0.000000 6.448787 4.352955 4.902540 6.566462 3.838335 2.458667 8.061041 5.778690 6.144554 2.824641 1.410819 8.983073 2.446000 0.000000 7.432834 5.180111 5.103324 7.140595 4.328026 2.842899 8.657840 6.595676 6.460195 2.448669 2.448993 9.396694 1.415599 1.413811 0.000000 5.488472 6.078770 5.284385 3.662684 6.200120 7.626870 2.548766 4.998152 3.925860 8.090114 8.719163 1.356453 9.488759 10.032070 10.381262 0.000000 3.206309 4.238829 4.383138 2.153072 4.798248 6.251090 1.108679 2.979468 3.144075 7.101744 7.038672 2.160826 8.473719 8.423395 9.065859 2.674065 0.000000 2.565976 4.002321 4.558439 2.128168 4.781343 6.236216 1.109312 2.616980 3.379625 7.173775 6.941625 2.166732 8.534626 8.343158 9.057035 3.234532 1.761475 0.000000 2.492061 1.024976 3.298839 3.335078 2.106435 2.676264 4.613482 2.075531 3.719439 4.074323 2.607684 5.830481 5.050781 3.967520 5.013857 6.990493 4.981999 4.630758 0.000000 4.582729 3.788610 2.101713 2.157504 3.297807 4.547681 2.808596 3.456614 1.095205 4.794243 5.818382 2.668886 6.176770 7.002528 7.160175 3.347195 3.340349 3.758909 4.813224 0.000000 6.252705 4.033879 2.441094 4.894362 2.657816 2.161066 6.298416 5.058866 3.762292 1.093761 3.429068 6.628972 2.189972 3.918064 3.450313 7.463231 6.807723 6.949674 4.581075 4.118092 0.000000 4.441094 2.665233 4.139201 5.060517 2.819411 2.204258 6.455021 3.986884 5.050553 3.456968 1.097066 7.589660 3.920707 2.155631 3.428243 8.690441 6.756032 6.590287 1.997975 6.075389 4.350451 0.000000 4.692151 5.057872 4.362672 2.876088 5.175802 6.564977 2.224628 4.104703 3.112298 7.035068 7.652560 1.101353 8.417043 8.941179 9.283589 2.124327 3.123294 2.609905 5.939614 2.764500 6.453819 7.664176 0.000000 8.225714 5.890548 4.874568 7.270550 4.665699 3.446523 8.731439 7.157921 6.243152 2.170739 3.919612 9.142665 1.095253 3.439550 2.180512 9.985839 9.202847 9.309264 6.086945 6.639384 2.525375 5.015908 8.936899 0.000000 6.901678 5.009995 5.874946 7.337966 4.722938 3.448132 8.797351 6.398938 7.053414 3.919793 2.172682 9.814140 3.440184 1.095177 2.179534 10.887081 9.118086 8.994416 4.436363 7.962359 5.013153 2.468316 9.799346 4.347181 0.000000 8.479357 6.253692 6.171639 8.235908 5.423361 3.938308 9.753154 7.675109 7.538189 3.441566 3.441034 10.479671 2.183396 2.179718 1.095410 11.454376 10.154729 10.147067 6.031084 8.208128 4.360167 4.326491 10.348976 2.515667 2.511732 0.000000 6.475139 6.953833 5.937343 4.564087 6.957973 8.340340 3.544786 5.940191 4.638187 8.669918 9.506096 2.144354 10.049463 10.780454 11.029897 1.095703 3.766676 4.154316 7.890589 3.891056 7.947324 9.553209 2.468915 10.457308 11.678259 12.085265 0.000000 5.621313 6.336438 5.667482 3.978205 6.521174 7.942985 2.819226 5.220978 4.334223 8.465440 8.972374 2.145785 9.853826 10.294338 10.695815 1.097343 2.484629 3.536092 7.214393 3.835572 7.887658 8.885622 3.113239 10.381526 11.112975 11.768287 1.867753 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,12,15,13,14,7,10,11,9,6,4,5,8,3,2,1/E:(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:28O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3;s5;s4;s1s2s4;s3s4;s6;s6;s7;s10;s11;s13s14;s12;s7;s7;s2;s9;s10;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4381915 0.2400417 0.2073708 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= 7260 NPrTT= 37500 LenC2= 6427 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.32D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.111046855149 -686.080951813789 0.030095041361 -686.002585237066 0.078366576722 -686.104553016373 -0.101967779307 -686.370738324545 -0.266185308172 -686.392200497162 -0.021462172617 -686.400100367905 -0.007899870743 -686.400679373517 -0.000579005612 -686.400806821400 -0.000127447883 -686.400820013810 -0.000013192410 -686.400823265812 -0.000003252002 -686.400933385787 -0.000110119975 -686.400933127554 0.000000258232 -686.400933626238 -0.000000498683 -686.400933664363 -0.000000038125 -686.400933697635 -0.000000033271 -686.400933699182 -0.000000001547 -686.400933699256 -0.000000000074 -686.400933699256 -0.000000000001 -686.400933699256 0.000000000001 -686.400933699 20 6.829888828776e+02 -3.525142867307e+03 1.191661941079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 7.08D+02 1.99D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.71D+02 2.20D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 8.48D-01 1.01D-01. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 4.37D-04 1.95D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 1.22D-07 5.77D-05. 10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 1.47D-11 2.95D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.70D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.961 0.506 159.337 -7.836 0.016 74.260 477.396 -15.016 374.558 -18.333 -4.306 120.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.100S 2018-02-21T09:51:49.000+01:00 -18.74079 -14.06713 -14.00911 -10.01323 -10.00666 -9.94955 -9.94230 -9.93308 -9.93165 -9.92715 -9.92669 -9.92339 -9.92093 -9.91191 -9.90991 -9.89664 -0.96240 -0.91418 -0.83425 -0.79853 -0.75406 -0.71874 -0.69533 -0.68972 -0.64094 -0.61077 -0.59499 -0.56628 -0.55149 -0.51877 -0.50841 -0.47993 -0.47566 -0.44457 -0.42637 -0.41791 -0.41596 -0.40764 -0.39456 -0.38952 -0.38216 -0.36429 -0.35720 -0.35210 -0.33329 -0.32988 -0.32560 -0.31954 -0.30851 -0.28637 -0.24764 -0.24617 -0.23841 -0.22467 -0.21532 -0.20705 -0.10231 -0.06305 -0.05327 -0.02870 -0.01774 0.03993 0.05675 0.09096 0.09625 0.10464 0.11113 0.11629 0.11984 0.12367 0.13544 0.14180 0.14803 0.15593 0.15983 0.16552 0.17742 0.18966 0.19266 0.19809 0.20672 0.22235 0.23090 0.23775 0.24227 0.25212 0.26011 0.26481 0.26830 0.28035 0.29056 0.29502 0.30112 0.30812 0.31625 0.32528 0.32965 0.34303 0.34617 0.34950 0.35211 0.35688 0.37005 0.37416 0.38044 0.38265 0.38606 0.39073 0.39428 0.40919 0.42032 0.42459 0.43242 0.45363 0.45552 0.46513 0.47587 0.49590 0.50766 0.52230 0.53411 0.55541 0.56026 0.57075 0.58425 0.59210 0.60639 0.61860 0.63473 0.64557 0.64785 0.67164 0.68961 0.70870 0.75668 0.78010 0.79601 0.80044 0.83638 0.85470 0.86660 0.87323 0.90001 0.91640 0.92912 0.94423 0.96262 0.98072 0.98191 1.00191 1.03192 1.05998 1.06826 1.08493 1.12662 1.12792 1.16526 1.18416 1.19870 1.25096 1.26998 1.30160 1.31908 1.38062 1.40756 1.47710 1.52434 1.70410 22.26240 22.38130 22.43453 22.48866 22.53601 22.56192 22.58464 22.63167 22.66310 22.66771 22.67633 22.69550 22.75901 31.45474 31.55816 41.56608 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 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 -0.257563 -0.418792 -0.050504 0.258735 0.105924 0.326396 -0.558085 0.054442 -0.415599 -0.344856 -0.333329 -0.036698 -0.223602 -0.245768 -0.227080 -0.590361 0.240103 0.250310 0.337178 0.266991 0.286597 0.203116 0.229382 0.234372 0.233221 0.235932 0.217442 0.222092 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 O N N C C C C C C C C C C C C C -0.257563 -0.081613 -0.050504 0.258735 0.105924 0.326396 -0.067672 0.054442 -0.148607 -0.058258 -0.130213 0.192684 0.010770 -0.012547 0.008852 -0.150826 0.00000 1.18947221e+00 -5.32955080e-01 -9.90862648e-03 2.77961092e+02 5.06074208e-01 1.59337036e+02 -7.83634222e+00 1.57723313e-02 7.42597810e+01 -5.2049 -4.8876 -0.0003 0.0002 0.0006 5.5611 16.9049 38.4712 59.4367 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 16.3898 38.4656 59.4319 68.7654 114.6899 142.6532 182.5257 192.1713 257.3975 292.9533 342.1685 368.4589 392.7157 401.6313 411.4472 489.8633 508.5274 563.4933 587.5561 615.8784 638.5209 680.2835 695.1682 713.9956 729.4398 774.7388 788.0292 799.1176 850.6462 893.2651 906.4447 934.4298 939.1911 950.0380 957.2188 986.9378 988.7659 1011.9426 1012.1704 1020.0733 1047.5665 1087.0024 1109.6740 1122.8718 1174.6309 1196.3836 1205.7403 1214.2433 1243.1095 1278.8419 1287.9459 1298.1185 1324.0909 1369.3242 1387.7107 1419.3198 1427.8296 1442.2710 1447.2056 1486.3527 1522.6005 1555.1874 1592.1773 1613.3623 1633.0418 1659.2167 2970.3073 3015.1252 3080.7411 3094.4384 3118.6702 3135.5732 3143.6641 3149.3002 3164.4601 3175.8123 3197.2511 3504.6495 3.9342 4.7519 2.8394 3.5910 3.6291 4.8620 3.9602 4.5292 5.5835 4.9477 4.5513 3.2241 2.7780 2.7360 3.0002 3.4288 3.3993 5.1297 4.3573 6.3652 2.6116 4.2465 1.6165 5.7661 2.3473 2.0965 2.2680 3.6373 1.2603 1.7343 3.2866 1.4387 2.1467 1.3486 1.5503 1.4547 4.8666 1.3288 1.1838 3.0056 2.2530 1.6201 2.9391 2.0324 1.0615 1.1622 1.8499 2.2871 2.5789 1.8646 1.3369 1.4513 1.3983 1.9115 8.4956 2.7451 1.2379 2.2371 1.1653 2.8330 4.4898 4.7594 5.8475 5.9554 6.5712 4.7443 1.0598 1.0980 1.0719 1.0813 1.0875 1.0870 1.0924 1.0925 1.0968 1.0988 1.1144 1.0766 0.0006 0.0041 0.0059 0.0100 0.0281 0.0583 0.0777 0.0985 0.2180 0.2502 0.3140 0.2579 0.2524 0.2600 0.2992 0.4848 0.5179 0.9597 0.8863 1.4225 0.6274 1.1579 0.4603 1.7319 0.7359 0.7414 0.8298 1.3685 0.5373 0.8153 1.5910 0.7402 1.1157 0.7172 0.8369 0.8348 2.8032 0.8017 0.7146 1.8426 1.4567 1.1279 2.1323 1.5098 0.8630 0.9801 1.5846 1.9868 2.3480 1.7967 1.3066 1.4409 1.4444 2.1117 9.6392 3.2582 1.4869 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