Gaussian 09 GINC-KIMIK2075 CBGUSER 000086733 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17765.inp" -scrdir="/scratch/" chk=000086733.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 000086733 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 6 3 7 4 11 5 12 13 8 9 14 7 10 15 16 17 18 19 20 21 22 23 24 25 26 1.4344 1.4303 1.434 1.4274 1.5165 1.0944 1.5408 1.0981 1.0976 1.5294 1.5306 1.0971 1.5094 1.5137 1.0967 1.0959 1.0931 1.0945 1.095 1.0956 1.0938 1.0971 1.0948 1.0955 1.0952 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 8 8 9 1 1 1 7 7 10 2 2 2 6 6 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 2 4 11 4 11 11 5 12 13 12 13 13 8 9 14 9 14 14 7 10 15 10 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 104.6257 104.1504 109.9419 109.9476 106.9714 109.3957 108.7943 111.7511 113.7706 109.6667 109.0089 109.0817 109.4303 105.5582 112.3126 110.024 107.5092 109.7453 108.712 108.4301 103.0923 110.6146 107.527 113.9942 110.7411 110.4704 102.8527 108.0373 110.5103 112.5189 113.3355 109.3155 112.4931 110.7694 110.1492 108.3334 107.249 107.663 113.3705 108.9756 112.08 105.5472 109.6876 106.7596 111.1004 110.3139 111.2414 106.5389 108.781 108.7191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 1 1 1 10 10 10 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 2 4 11 7 10 15 1 4 11 6 16 17 5 12 13 5 12 13 5 12 13 8 9 14 8 9 14 8 9 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 16 17 2 16 17 2 16 17 24 25 26 24 25 26 24 25 26 -9.685 110.8125 -127.6579 29.5882 151.8332 -87.4605 -15.6246 -136.4549 101.2138 33.1242 -86.0478 154.3992 179.4583 -58.0783 57.0334 -59.7149 62.7485 177.8602 60.8296 -176.707 -61.5953 -57.0695 65.4945 -176.6133 -179.8542 -57.2903 60.6019 65.1231 -172.313 -54.4208 67.9792 -53.4298 -172.4304 -54.7421 -176.1511 64.8483 -173.181 65.4099 -53.5907 -82.972 159.8116 41.8717 41.0938 -76.1227 165.9375 159.707 42.4905 -75.4493 -39.6213 76.3807 -158.9505 -159.5673 -43.5653 81.1035 75.1306 -168.8674 -44.1986 -56.7305 61.1875 -178.0786 58.8859 176.8039 -62.4622 -175.6687 -57.7507 62.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4125 LenP2D= 14449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.05D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00203 0.00245 0.00363 0.00432 0.00593 0.00756 0.03450 0.03800 0.04204 0.04777 0.04817 0.04859 0.05059 0.05267 0.05375 0.05460 0.05506 0.05565 0.05600 0.05746 0.05789 0.05836 0.07158 0.08334 0.09009 0.10121 0.10818 0.11189 0.12578 0.14822 0.15705 0.15903 0.15962 0.15999 0.16011 0.16045 0.16065 0.16136 0.16171 0.16624 0.17623 0.19061 0.20720 0.23850 0.25421 0.28081 0.29407 0.29697 0.30234 0.31052 0.31348 0.33785 0.33976 0.33997 0.34030 0.34076 0.34143 0.34183 0.34204 0.34230 0.34235 0.34265 0.34337 0.34342 0.34437 0.34591 0.35365 0.36693 0.38312 0.38666 0.41502 RFO step: Lambda=-2.58163259D-08. 1 2 0.00063318 0.00000037 0.00001183 0.00001183 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.80276 2.82389 2.77864 2.78842 2.87894 2.10318 2.93965 2.09037 2.09314 2.92843 2.92487 2.09910 2.94329 2.89442 2.08989 2.09933 2.07984 2.09033 2.09127 2.08961 2.08616 2.09072 2.08934 2.08794 2.08479 2.09213 1.87659 1.81189 1.83319 1.90513 1.88833 1.95315 1.90161 1.97595 2.03319 1.87268 1.85282 1.92478 1.90240 1.87050 1.96373 1.96832 1.83944 1.93839 1.87024 1.87600 1.81305 1.93184 1.85166 1.99125 1.93688 1.93089 1.82761 1.92671 1.86940 1.92988 1.98723 1.91980 1.94556 1.94766 1.92797 1.88566 1.87082 1.88320 1.93817 1.92905 1.93802 1.89610 1.87238 1.88823 1.93217 1.92983 1.93041 1.88850 1.89430 1.88731 0.45630 2.55331 -1.57265 -0.06521 2.07927 -2.10844 -0.67606 -2.74094 1.34373 0.62874 -1.44870 2.74453 2.96421 -1.15275 0.84288 -1.29741 0.86882 2.86445 0.85983 3.02606 -1.26150 -1.01252 1.19673 -3.04484 3.13138 -0.94256 1.09906 1.08245 -2.99149 -0.94987 1.24057 -0.86958 -2.96457 -0.98464 -3.09479 1.09341 -3.02880 1.14423 -0.95075 -1.09174 3.08575 0.99006 1.13096 -0.97473 -3.07042 -3.11158 1.06591 -1.02979 -0.34564 1.72967 -2.38179 -2.45054 -0.37524 1.79649 1.63724 -2.57064 -0.39891 -1.04943 1.04329 3.13338 0.98781 3.08054 -1.11256 -3.09682 -1.00410 1.08599 0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00002 -0.00013 0.00004 -0.00005 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00017 -0.00022 -0.00003 -0.00013 -0.00003 -0.00004 0.00019 0.00004 0.00012 -0.00004 -0.00002 -0.00007 0.00003 -0.00003 0.00016 0.00001 -0.00007 0.00004 -0.00010 -0.00006 0.00009 0.00002 -0.00005 0.00001 0.00001 -0.00007 -0.00003 0.00008 -0.00018 0.00008 0.00000 0.00004 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00097 0.00084 0.00079 -0.00064 -0.00057 -0.00066 -0.00089 -0.00069 -0.00086 0.00045 0.00033 0.00035 0.00050 0.00046 0.00040 0.00035 0.00032 0.00025 0.00060 0.00057 0.00050 -0.00026 -0.00007 -0.00018 -0.00024 -0.00005 -0.00016 -0.00018 0.00000 -0.00011 -0.00001 -0.00006 -0.00005 -0.00018 -0.00023 -0.00022 -0.00007 -0.00012 -0.00011 -0.00056 -0.00057 -0.00057 -0.00031 -0.00032 -0.00032 -0.00044 -0.00045 -0.00045 0.00011 0.00024 0.00035 0.00003 0.00015 0.00027 0.00011 0.00023 0.00034 -0.00070 -0.00071 -0.00074 -0.00057 -0.00058 -0.00061 -0.00061 -0.00062 -0.00065 0.00009 -0.00001 -0.00007 0.00008 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00008 -0.00002 -0.00006 0.00001 0.00013 -0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00003 -0.00005 -0.00001 0.00002 -0.00003 0.00005 0.00003 0.00009 0.00004 -0.00002 0.00005 -0.00004 -0.00012 -0.00007 0.00000 0.00008 0.00001 0.00002 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00006 0.00004 0.00000 0.00006 -0.00002 -0.00007 0.00008 0.00001 0.00000 0.00000 0.00004 0.00015 0.00005 -0.00009 0.00006 -0.00008 0.00000 0.00002 0.00000 -0.00008 -0.00004 -0.00006 0.00043 0.00045 0.00050 0.00044 0.00046 0.00051 0.00049 0.00051 0.00056 0.00024 0.00015 0.00019 0.00023 0.00015 0.00019 0.00022 0.00013 0.00017 -0.00005 -0.00003 -0.00005 0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00012 0.00009 0.00006 0.00002 0.00000 -0.00004 0.00008 0.00006 0.00003 0.00013 0.00009 0.00007 -0.00002 -0.00006 -0.00008 0.00014 0.00009 0.00007 -0.00064 -0.00068 -0.00067 -0.00046 -0.00049 -0.00049 -0.00057 -0.00060 -0.00060 0.00022 0.00000 -0.00019 0.00013 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00032 -0.00017 -0.00008 -0.00017 -0.00002 0.00010 0.00019 -0.00002 0.00010 -0.00004 0.00001 -0.00004 -0.00003 0.00000 0.00011 0.00000 -0.00005 0.00001 -0.00004 -0.00003 0.00014 0.00008 -0.00006 0.00007 -0.00002 -0.00020 -0.00014 0.00010 -0.00009 0.00009 0.00004 0.00001 -0.00005 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00003 -0.00002 0.00006 0.00004 -0.00012 0.00012 0.00000 -0.00003 -0.00002 0.00101 0.00099 0.00085 -0.00072 -0.00050 -0.00073 -0.00088 -0.00067 -0.00086 0.00035 0.00028 0.00027 0.00093 0.00092 0.00090 0.00079 0.00077 0.00075 0.00109 0.00108 0.00106 -0.00002 0.00008 0.00001 -0.00001 0.00009 0.00002 0.00003 0.00013 0.00006 -0.00006 -0.00009 -0.00010 -0.00015 -0.00018 -0.00020 -0.00009 -0.00012 -0.00013 -0.00044 -0.00048 -0.00051 -0.00029 -0.00032 -0.00036 -0.00036 -0.00039 -0.00042 0.00025 0.00032 0.00042 0.00002 0.00009 0.00019 0.00024 0.00032 0.00042 -0.00132 -0.00137 -0.00140 -0.00105 -0.00110 -0.00112 -0.00118 -0.00123 -0.00125 2.80298 2.82389 2.77845 2.78856 2.87889 2.10319 2.93967 2.09036 2.09314 2.92841 2.92484 2.09911 2.94330 2.89445 2.08988 2.09930 2.07984 2.09030 2.09127 2.08963 2.08615 2.09072 2.08935 2.08792 2.08480 2.09215 1.87627 1.81172 1.83311 1.90495 1.88831 1.95324 1.90180 1.97593 2.03329 1.87264 1.85283 1.92474 1.90237 1.87050 1.96384 1.96832 1.83939 1.93840 1.87019 1.87597 1.81319 1.93192 1.85160 1.99132 1.93686 1.93069 1.82746 1.92681 1.86932 1.92996 1.98727 1.91981 1.94551 1.94769 1.92796 1.88570 1.87082 1.88321 1.93816 1.92906 1.93795 1.89613 1.87237 1.88829 1.93221 1.92971 1.93053 1.88850 1.89427 1.88729 0.45731 2.55431 -1.57180 -0.06593 2.07877 -2.10917 -0.67694 -2.74161 1.34288 0.62909 -1.44842 2.74481 2.96514 -1.15183 0.84378 -1.29662 0.86959 2.86520 0.86093 3.02714 -1.26044 -1.01254 1.19681 -3.04483 3.13137 -0.94246 1.09908 1.08248 -2.99136 -0.94981 1.24052 -0.86967 -2.96467 -0.98479 -3.09497 1.09321 -3.02889 1.14411 -0.95089 -1.09218 3.08527 0.98955 1.13068 -0.97506 -3.07078 -3.11194 1.06551 -1.03021 -0.34539 1.72999 -2.38137 -2.45053 -0.37515 1.79668 1.63748 -2.57033 -0.39849 -1.05075 1.04192 3.13199 0.98677 3.07944 -1.11368 -3.09800 -1.00533 1.08474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002462 0.000633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.253703e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 6 3 7 4 11 5 12 13 8 9 14 7 10 15 16 17 18 19 20 21 22 23 24 25 26 1.4832 1.4943 1.4704 1.4756 1.5235 1.113 1.5556 1.1062 1.1076 1.5497 1.5478 1.1108 1.5575 1.5317 1.1059 1.1109 1.1006 1.1062 1.1066 1.1058 1.1039 1.1064 1.1056 1.1049 1.1032 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 8 8 9 1 1 1 7 7 10 2 2 2 6 6 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 2 4 11 4 11 11 5 12 13 12 13 13 8 9 14 9 14 14 7 10 15 10 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 107.5204 103.8135 105.0339 109.1558 108.1933 111.907 108.9543 113.2135 116.4934 107.2965 106.159 110.2817 108.9994 107.1717 112.5133 112.7764 105.3924 111.0617 107.1567 107.4869 103.8802 110.6863 106.0923 114.09 110.9752 110.6317 104.7142 110.3923 107.109 110.5737 113.8599 109.9966 111.4727 111.5925 110.4647 108.0405 107.1901 107.8997 111.0492 110.5265 111.0402 108.6385 107.2797 108.1876 110.7052 110.5708 110.6043 108.2031 108.5354 108.1349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 1 1 1 10 10 10 15 15 15 1 1 1 7 7 7 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348903 0.000000 1.434449 1.434050 0.000000 2.416994 2.408495 1.516540 0.000000 3.809160 2.954016 2.560757 1.540753 0.000000 1.430330 2.296610 2.267075 3.271021 4.540194 0.000000 2.302678 1.427409 2.257174 3.472878 4.316638 1.509429 0.000000 4.357930 3.550777 3.043110 2.549915 1.529355 5.284238 4.903052 0.000000 4.370341 2.703876 3.082222 2.516243 1.530555 4.657844 4.055435 2.502625 0.000000 2.421062 3.663521 3.578887 4.662974 5.994009 1.513661 2.535294 6.616156 6.156143 0.000000 2.042541 2.065335 1.094449 2.174364 2.844633 3.042188 2.847418 2.733495 3.517452 4.114560 0.000000 2.656262 2.683012 2.150930 1.098059 2.164679 3.144458 3.534741 3.488163 2.721553 4.552085 3.074564 0.000000 2.637786 3.351968 2.142158 1.097564 2.168795 3.780594 4.262975 2.832617 3.463244 4.988684 2.510617 1.748395 0.000000 4.558155 3.948868 3.475779 2.143535 1.097124 5.317087 5.260860 2.149228 2.146634 6.764496 3.808791 2.465297 2.430087 0.000000 2.047779 2.676521 2.719891 3.247906 4.519170 1.096698 2.157225 5.536564 4.554817 2.157549 3.700412 2.755866 3.793164 5.133739 0.000000 2.716284 2.051155 2.702362 4.129155 4.893550 2.178637 1.095906 5.172628 4.701854 2.717303 2.889933 4.404519 4.818424 5.915291 3.079810 0.000000 3.270260 2.079809 3.196736 4.196589 4.895197 2.186375 1.093055 5.617330 4.320559 3.005546 3.858406 4.053253 5.085564 5.786059 2.452724 1.785561 0.000000 4.161400 3.124633 2.815647 2.896489 2.194882 4.993609 4.393744 1.094467 2.737323 6.241801 2.266154 3.874909 3.327027 3.078830 5.425850 4.471252 5.129510 0.000000 4.395450 4.160770 3.298012 2.757527 2.173820 5.539987 5.397141 1.094957 3.463278 6.761626 2.842114 3.768336 2.600478 2.528571 5.837329 5.609852 6.234333 1.775018 0.000000 5.429491 4.400177 4.082268 3.493583 2.166502 6.286630 5.794582 1.095636 2.783652 7.651255 3.784901 4.309567 3.781375 2.443531 6.484521 6.060935 6.409017 1.763356 1.768432 0.000000 4.363044 2.317378 3.022010 2.992993 2.206129 4.545313 3.631840 2.656601 1.093754 5.969097 3.275691 3.360504 3.980362 3.064925 4.647633 4.094444 3.874316 2.438992 3.689889 2.960494 0.000000 5.447172 3.766610 4.142674 3.438449 2.153682 5.746147 5.103933 2.865510 1.097132 7.246185 4.479995 3.607716 4.259960 2.357680 5.592700 5.719143 5.283918 3.243295 3.853595 2.714455 1.744497 0.000000 4.290025 2.692126 3.236877 2.652719 2.191123 4.314920 3.827967 3.461211 1.094822 5.811235 3.952034 2.407809 3.663402 2.611771 3.988301 4.666254 3.901078 3.691984 4.314700 3.831544 1.789348 1.759278 0.000000 2.674244 3.909992 3.753078 5.033227 6.296971 2.164527 2.801657 6.675131 6.527704 1.095489 4.000429 5.145100 5.297300 7.149892 3.073389 2.543674 3.425299 6.170010 6.759308 7.718641 6.209644 7.619643 6.346001 0.000000 2.696212 4.418433 4.056397 4.919139 6.374056 2.154431 3.474631 7.050038 6.716190 1.095173 4.612832 4.730367 5.041140 7.023727 2.484129 3.737321 3.969758 6.801857 7.062256 8.113340 6.672716 7.799854 6.339661 1.755721 0.000000 3.374275 4.141982 4.371457 5.430791 6.679918 2.165109 2.830310 7.385465 6.625343 1.093939 4.969834 5.194578 5.878011 7.455410 2.530576 3.031432 2.901380 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1.17266 1.18260 1.20568 1.22420 1.26814 1.30140 1.34251 1.40080 1.45053 1.73833 1.84302 22.45080 22.49322 22.56740 22.59597 22.63679 22.65468 22.66613 22.70187 41.54445 41.58565 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76546 -18.76344 -9.98104 -9.95036 -9.94162 -9.88980 -9.88835 -9.87914 -9.86942 -9.85495 -1.01437 -0.91974 -0.74404 -0.71202 -0.64717 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H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13234 0.85934 0.94406 0.90967 0.99969 1.11903 1.32344 0.19248 0.35086 0.42193 1.13234 0.85934 0.94595 0.90062 1.04665 1.03025 1.36564 0.25491 0.23454 0.47778 1.17450 0.81390 0.76852 0.49224 0.81228 0.71763 0.98423 0.00875 0.05266 0.19120 1.17427 0.81412 0.73005 0.60483 0.87538 0.91861 0.88998 0.05852 0.22986 0.16817 1.17431 0.81420 0.72653 0.53357 0.86962 0.87296 0.88097 0.08279 0.01388 0.04167 1.17436 0.81408 0.75098 0.49337 0.86800 0.78055 0.94076 0.04276 0.03709 0.14114 1.17433 0.81412 0.75192 0.57467 0.71912 0.95448 0.96019 0.04396 0.17622 0.16229 1.17422 0.81431 0.72640 0.68831 0.91934 0.92005 0.88371 0.23110 0.23328 0.15182 1.17424 0.81427 0.72808 0.68095 0.92073 0.86650 0.93080 0.18728 0.13090 0.26287 1.17419 0.81431 0.72747 0.68012 0.87379 0.93091 0.93392 0.13604 0.21573 0.22831 0.52811 0.23370 0.51664 0.26438 0.51622 0.26343 0.52293 0.27006 0.52342 0.25574 0.51977 0.27803 0.51895 0.24778 0.51678 0.25597 0.51639 0.26884 0.51514 0.26753 0.51314 0.24883 0.51772 0.28832 0.51607 0.27182 0.51149 0.26294 0.51232 0.24963 0.51270 0.27586 -1.2035 0.6544 0.2522 1.3929 -57.8647 -65.6113 -61.4286 -5.3751 -0.1474 -0.0463 3.7702 -3.9764 0.2063 -5.3751 -0.1474 -0.0463 -22.6158 0.1354 0.4313 -4.4088 3.6708 2.9027 -6.0002 -0.9113 0.8838 -0.4848 -1827.7933 -371.4503 -222.0440 -3.7509 5.3691 -20.4129 -5.0343 11.0115 -5.6407 -373.3539 -351.7044 -101.5820 -7.6300 -1.6620 0.0004 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343753 0.000000 1.483156 1.470393 0.000000 2.450225 2.480845 1.523471 0.000000 3.879855 3.228726 2.618254 1.555597 0.000000 1.494340 2.402223 2.401509 3.665096 4.972803 0.000000 2.403251 1.475570 2.318498 3.674012 4.612218 1.557523 0.000000 4.408374 3.937759 3.137090 2.582129 1.549659 5.498979 5.120968 0.000000 4.613994 3.130797 3.241529 2.584513 1.547772 5.355078 4.585583 2.553619 0.000000 2.489196 3.688933 3.490957 4.838608 6.098501 1.531661 2.592166 6.323609 6.606798 0.000000 2.114046 2.112777 1.112955 2.212751 2.860213 2.890488 2.693112 2.785857 3.562419 3.564330 0.000000 2.710717 2.623053 2.132297 1.106178 2.199199 3.748818 3.800010 3.536895 2.795585 5.106836 3.091395 0.000000 2.546845 3.383918 2.118274 1.107641 2.183725 3.987783 4.355061 2.835007 3.523658 4.954900 2.582708 1.781565 0.000000 4.575337 4.183553 3.509124 2.137999 1.110794 5.783303 5.571773 2.156585 2.159326 6.936871 3.835893 2.490741 2.413995 0.000000 2.091001 2.952859 3.117613 4.104417 5.499677 1.105923 2.209554 6.249154 5.807148 2.182379 3.829157 3.890978 4.418493 6.194056 0.000000 2.997188 2.133968 2.767954 4.236322 4.981764 2.208190 1.110919 5.170973 4.962997 2.636568 2.684080 4.590063 4.864375 6.025750 3.073886 0.000000 3.287880 2.084271 3.246522 4.425909 5.304838 2.241433 1.100606 5.967760 5.018207 3.240993 3.734894 4.329221 5.196702 6.223835 2.432526 1.811548 0.000000 4.271015 3.560936 2.942337 2.944314 2.209069 5.136101 4.579666 1.106154 2.793754 5.837145 2.309218 3.931373 3.352064 3.092890 6.002344 4.429900 5.443172 0.000000 4.343579 4.457463 3.345383 2.780547 2.210954 5.584200 5.493263 1.106650 3.525638 6.246338 2.909282 3.809781 2.587990 2.549684 6.351310 5.530762 6.440300 1.790656 0.000000 5.501510 4.846723 4.195913 3.532692 2.196001 6.566235 6.082120 1.105776 2.827899 7.401990 3.844688 4.368651 3.785666 2.459136 7.301616 6.093134 6.866236 1.780255 1.788751 0.000000 4.385837 2.512412 2.968840 2.870727 2.200384 4.869998 3.859396 2.853053 1.103946 6.054794 3.169915 3.166000 3.898300 3.091209 5.409037 4.108093 4.252429 2.647282 3.850541 3.259273 0.000000 5.657663 4.159858 4.249391 3.541108 2.195567 6.416141 5.581141 2.774101 1.106364 7.615340 4.406881 3.804840 4.354923 2.506912 6.903483 5.850047 5.993796 3.077872 3.812180 2.595795 1.795390 0.000000 4.779620 3.284661 3.594297 2.825763 2.201542 5.442230 4.724702 3.520130 1.105632 6.833032 4.188655 2.583766 3.794396 2.500557 5.687213 5.304790 4.973979 3.833283 4.382597 3.819009 1.779388 1.791668 0.000000 2.754394 3.789470 3.436549 4.846404 5.931476 2.182529 2.831158 5.888214 6.498866 1.104889 3.158985 5.337692 4.931932 6.828763 3.101923 2.483770 3.665760 5.291450 5.768129 6.934342 5.901838 7.425745 6.899350 0.000000 2.748850 4.472093 4.023964 5.179371 6.550899 2.179572 3.542388 6.789951 7.237489 1.103223 4.151739 5.409349 5.077932 7.274046 2.514285 3.704126 4.172003 6.429926 6.556159 7.889413 6.812182 8.262000 7.426935 1.788698 0.000000 3.453110 4.231932 4.349956 5.744670 6.961609 2.182926 2.886215 7.219290 7.296239 1.107109 4.437525 5.926043 5.967019 7.841325 2.546743 2.831578 3.210134 6.651070 7.229194 8.273175 6.640807 8.300766 7.470296 1.795600 1.789725 0.000000 2.8047005 0.6774998 0.6236167 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4104 LenP2D= 14244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.54D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.995024987753 -464.075415108320 -0.080390120566 -464.248223711794 -0.172808603475 -464.250088525616 -0.001864813822 -464.252855141768 -0.002766616151 -464.252900834994 -0.000045693227 -464.252905078891 -0.000004243897 -464.252941118497 -0.000036039606 -464.252941226948 -0.000000108450 -464.252941279918 -0.000000052970 -464.252941308667 -0.000000028750 -464.252941311235 -0.000000002568 -464.252941311365 -0.000000000131 -464.252941311387 -0.000000000022 -464.252941311378 0.000000000009 -464.252941311 15 4.627501917902e+02 -2.277269623067e+03 7.533283288563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73489611e-01 2.57474862e-01 9.92270375e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006917863 -0.021653758 -0.008591134 0.011532393 0.017401035 0.004757408 0.038965315 -0.024041274 -0.002226622 0.009839773 -0.004460884 0.002193716 -0.011315912 0.006210621 -0.003699350 -0.032384968 0.007403504 0.010366174 -0.015633232 0.018146208 -0.005513562 0.005790321 -0.005364412 0.000372133 0.018927721 0.009456720 0.005508117 -0.002996512 -0.007145789 0.000107463 0.002314596 -0.004921253 -0.008339808 -0.004534150 0.003635288 0.004187905 -0.001412225 -0.007073800 -0.003470145 0.003930941 -0.003621240 0.005029852 -0.001199897 0.006786915 0.009451534 -0.010586533 -0.001156469 -0.007778775 0.001752055 0.005725151 0.002662698 -0.004142011 0.003243180 -0.003748187 0.000563687 -0.007855151 -0.002862704 0.006491877 0.002092512 -0.001475723 -0.006640428 -0.000311556 -0.001966935 0.008742087 0.003041722 0.002352011 -0.005041194 0.002478314 0.002339854 0.000572912 0.000567187 -0.006467759 -0.002646765 -0.003675956 0.004330050 -0.003971991 0.005093184 0.002481787 0.038965315 0.009443728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.271093561960 -464.271104925192 -0.000011363232 -464.271104637100 0.000000288091 -464.271105103137 -0.000000466037 -464.271105108078 -0.000000004941 -464.271105110908 -0.000000002830 -464.271105111028 -0.000000000120 -464.271105111027 0.000000000001 -464.271105111 8 4.619173602096e+02 -2.239693738161e+03 7.351233287646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 O O O O O O O O O O O O O O O O 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 -18.769758 -18.758810 -9.986596 -9.955321 -9.949068 -9.899099 -9.892408 -9.888145 -9.877301 -9.866372 -0.977933 -0.889765 -0.735036 -0.705763 -0.645156 -0.611713 -0.603636 -0.552457 -0.531726 -0.491622 -0.447093 -0.440632 -0.420873 -0.396205 -0.380152 -0.374696 -0.370622 -0.364159 -0.348645 -0.337194 -0.325508 -0.323500 -0.309756 -0.286590 -0.279499 -0.276940 -0.274785 -0.267923 -0.218066 -0.202529 0.043360 0.060607 0.081867 0.099946 0.107142 0.110421 0.116884 0.126448 0.133587 0.146333 0.146976 0.151664 0.151934 0.162951 0.169257 0.173746 0.180109 0.185881 0.196392 0.200752 0.202780 0.211659 0.224769 0.231849 0.242135 0.251522 0.270197 0.281049 0.288281 0.297278 0.308936 0.318052 0.320320 0.338992 0.347931 0.355060 0.361480 0.372016 0.379411 0.394788 0.410939 0.429324 0.435810 0.450357 0.472080 0.480675 0.510074 0.519524 0.535766 0.602923 0.699198 0.787197 0.822659 0.856352 0.866792 0.870037 0.914678 0.922752 0.936273 0.953135 0.973158 1.008362 1.027724 1.033334 1.056185 1.066863 1.081102 1.087192 1.103101 1.111729 1.123700 1.148536 1.175454 1.198778 1.228860 1.240084 1.285259 1.326879 1.345296 1.408702 1.738710 1.798114 22.436072 22.490091 22.549844 22.577655 22.629605 22.637315 22.658610 22.680444 41.534655 41.565225 29.117218 29.117151 15.960728 15.960119 15.957822 15.960533 15.956434 15.956159 15.957279 15.957098 2.263278 2.761679 1.408885 1.474245 1.523943 1.560611 1.340311 1.553608 1.644313 1.323508 1.317160 1.150471 1.400970 1.117623 1.224578 1.150773 1.181115 1.261975 1.205869 1.328734 1.074732 1.189484 1.131182 1.678797 1.624640 1.356916 1.621201 1.697314 2.267098 2.223123 1.899335 2.039050 1.111592 1.523477 1.169178 1.058965 1.182038 1.130410 1.385998 1.278623 1.643886 1.400729 1.346080 1.252891 1.149447 1.180862 1.108835 1.163554 1.197735 1.358876 1.447941 1.326000 1.381004 1.134361 1.521999 1.477294 1.870574 1.540663 1.418268 1.452163 1.452220 1.647102 1.247550 1.357356 1.950306 1.650770 1.908357 1.984437 1.648646 2.096933 2.485708 1.993738 2.061988 2.391274 1.959185 2.262434 1.922096 1.748553 1.569400 1.728952 2.273704 2.590039 2.798284 2.757074 2.714065 2.997668 2.836353 2.942911 3.051064 2.911002 3.113985 2.900827 2.806019 2.863676 2.910527 2.660383 2.615416 2.631762 2.740363 2.718421 2.646742 2.628509 2.758889 2.752977 2.789105 2.654757 2.726732 2.841175 2.881696 2.903677 5.183613 5.240004 57.406261 57.418896 57.403490 57.390227 57.382934 57.395881 57.393629 57.372978 105.847502 105.843647 4.619173602096D+02 PT1888.100S 2017-06-17T17:05:17.000+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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.252824 -0.248025 -0.015922 -0.463767 -0.010486 -0.043101 -0.331291 -0.742543 -0.696623 -0.714777 0.238195 0.218979 0.220347 0.207012 0.220836 0.202199 0.233269 0.227254 0.214774 0.217330 0.238032 0.193966 0.212103 0.225574 0.238043 0.211446 0.00000 -9.89910 -9.89241 -9.88815 -9.87730 -9.86637 -0.97793 -0.88976 -0.73504 -0.70576 -0.64516 -0.61171 -0.60364 -0.55246 -0.53173 -0.49162 -0.44709 -0.44063 -0.42087 -0.39620 -0.38015 -0.37470 -0.37062 -0.36416 -0.34865 -0.33719 -0.32551 -0.32350 -0.30976 -0.28659 -0.27950 -0.27694 -0.27479 -0.26792 -0.21807 -0.20253 0.04336 0.06061 0.08187 0.09995 0.10714 0.11042 0.11688 0.12645 0.13359 0.14633 0.14698 0.15166 0.15193 0.16295 0.16926 0.17375 0.18011 0.18588 0.19639 0.20075 0.20278 0.21166 0.22477 0.23185 0.24213 0.25152 0.27020 0.28105 0.28828 0.29728 0.30894 0.31805 0.32032 0.33899 0.34793 0.35506 0.36148 0.37202 0.37941 0.39479 0.41094 0.42932 0.43581 0.45036 0.47208 0.48067 0.51007 0.51952 0.53577 0.60292 0.69920 0.78720 0.82266 0.85635 0.86679 0.87004 0.91468 0.92275 0.93627 0.95313 0.97316 1.00836 1.02772 1.03333 1.05619 1.06686 1.08110 1.08719 1.10310 1.11173 1.12370 1.14854 1.17545 1.19878 1.22886 1.24008 1.28526 1.32688 1.34530 1.40870 1.73871 1.79811 22.43607 22.49009 22.54984 22.57765 22.62960 22.63732 22.65861 22.68044 41.53466 41.56523 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76976 -18.75881 -9.98660 -9.95532 -9.94907 -9.89910 -9.89241 -9.88815 -9.87730 -9.86637 -0.97793 -0.88976 -0.73504 -0.70576 -0.64516 -0.61171 -0.60364 -0.55246 -0.53173 -0.49162 -0.44709 -0.44063 -0.42087 -0.39620 -0.38015 -0.37470 -0.37062 -0.36416 -0.34865 -0.33719 -0.32551 -0.32350 -0.30976 -0.28659 -0.27950 -0.27694 -0.27479 -0.26792 -0.21807 -0.20253 0.04336 0.06061 0.08187 0.09995 0.10714 0.11042 0.11688 0.12645 0.13359 0.14633 0.14698 0.15166 0.15193 0.16295 0.16926 0.17375 0.18011 0.18588 0.19639 0.20075 0.20278 0.21166 0.22477 0.23185 0.24213 0.25152 0.27020 0.28105 0.28828 0.29728 0.30894 0.31805 0.32032 0.33899 0.34793 0.35506 0.36148 0.37202 0.37941 0.39479 0.41094 0.42932 0.43581 0.45036 0.47208 0.48067 0.51007 0.51952 0.53577 0.60292 0.69920 0.78720 0.82266 0.85635 0.86679 0.87004 0.91468 0.92275 0.93627 0.95313 0.97316 1.00836 1.02772 1.03333 1.05619 1.06686 1.08110 1.08719 1.10310 1.11173 1.12370 1.14854 1.17545 1.19878 1.22886 1.24008 1.28526 1.32688 1.34530 1.40870 1.73871 1.79811 22.43607 22.49009 22.54984 22.57765 22.62960 22.63732 22.65861 22.68044 41.53466 41.56523 -0.00009 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07233 -0.10058 -0.00374 0.02224 0.02818 0.00978 0.00217 0.01035 0.03651 0.01046 0.00680 -0.00991 -0.02334 0.00724 -0.00518 -0.01751 0.00625 0.00117 -0.01285 0.00132 0.00297 0.00008 -0.00340 0.01648 0.02313 -0.00121 0.02267 0.01096 0.00310 -0.00332 0.01418 -0.05431 -0.00324 -0.00418 -0.00569 -0.00382 0.00866 0.01090 0.01460 0.01098 0.01638 -0.00840 -0.00447 -0.00837 -0.00017 -0.00141 0.00093 -0.00133 0.00679 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13245 0.85927 0.94889 0.92636 0.94305 1.14217 1.30771 0.18575 0.40142 0.44026 1.13246 0.85926 0.95192 0.91675 1.01906 1.04456 1.33180 0.27110 0.27285 0.46172 1.17464 0.81396 0.76928 0.52501 0.82062 0.69139 0.94699 0.00374 0.05356 0.18674 1.17428 0.81415 0.72773 0.63088 0.85551 0.92064 0.89704 0.03916 0.19594 0.17165 1.17436 0.81422 0.72462 0.55715 0.86404 0.86827 0.86610 0.08942 0.02089 0.04044 1.17449 0.81408 0.75015 0.51442 0.79690 0.79331 0.94102 0.04086 0.04221 0.15953 1.17443 0.81412 0.74873 0.61310 0.70626 0.93537 0.94463 0.05304 0.16909 0.17983 1.17427 0.81434 0.72484 0.69545 0.91601 0.90981 0.87470 0.24086 0.22629 0.14886 1.17426 0.81434 0.72496 0.69431 0.92066 0.86322 0.92009 0.20734 0.13276 0.24398 1.17425 0.81434 0.72901 0.67861 0.89465 0.91779 0.90163 0.16896 0.21571 0.19715 0.51950 0.27009 0.50993 0.26553 0.50981 0.27346 0.51753 0.28358 0.51886 0.25476 0.51382 0.28930 0.51547 0.25182 0.51184 0.27614 0.51135 0.27478 0.51108 0.27420 0.50876 0.25206 0.51153 0.29245 0.51145 0.27914 0.50891 0.27112 0.50892 0.25182 0.50768 0.28307 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.287320 -0.261462 0.014078 -0.426989 -0.019494 -0.026971 -0.338602 -0.725434 -0.695929 -0.692110 0.210413 0.224543 0.216723 0.198891 0.226380 0.196878 0.232705 0.212015 0.213874 0.214722 0.239172 0.196021 0.209417 0.219971 0.239258 0.209253 0.00000 -4.81478421e-01 1.46152649e-01 -3.73486765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2238 0.3715 -0.9493 1.5928 -55.1336 -65.7809 -62.7087 -5.0178 1.1591 0.5546 6.0741 -4.5731 -1.5010 -5.0178 1.1591 0.5546 -24.5779 -10.4994 -18.9978 -5.6869 1.9024 -3.4625 -3.0730 -1.3877 -7.7925 -2.7785 -1941.0383 -398.9683 -251.8153 -20.4032 -15.2421 -29.3463 -15.5868 6.8292 -15.0595 -397.1579 -379.3094 -112.2002 -7.7484 0.3673 -4.8479 0 -464.2711051 7.31E-9 2.083E-5 4.5159488,-3.4000195,-1.1159293,-3.7306453,0.861741,0.4123515 C01 [X(C8H16O2)] -0.4814784 0.1461526 -0.3734868 @ -0.000035569 -0.000028025 0.000059291 0.000029184 -0.000047665 0.000028110 -0.000019222 0.000103163 -0.000028972 -0.000009077 0.000000336 0.000004034 -0.000004614 0.000007943 -0.000010701 0.000074187 0.000009173 -0.000010509 -0.000012856 -0.000003760 -0.000049078 -0.000001874 -0.000012292 0.000002801 0.000005383 0.000001071 -0.000014181 -0.000012663 0.000011019 0.000005255 0.000003963 -0.000023942 0.000005375 -0.000005732 0.000006934 -0.000001575 0.000000516 -0.000001958 0.000002378 0.000000279 -0.000003711 0.000004654 -0.000011480 0.000014437 -0.000005950 -0.000006110 0.000007394 0.000001768 0.000007990 0.000010218 -0.000006986 0.000004000 -0.000013544 0.000009099 -0.000003559 -0.000015403 0.000005965 0.000004538 -0.000014756 -0.000001687 0.000002826 -0.000010717 -0.000009520 0.000004913 -0.000008050 -0.000010113 0.000002592 -0.000002451 -0.000003520 -0.000007293 0.000008640 0.000010451 0.000001410 0.000003101 0.000012571 -0.000011730 0.000002845 0.000001039 128.08440000000002 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000086733 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000086733-Freq.chk nprocshared=4 mem=3GB #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 000086733 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000066 0.108295 0.033879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.979963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.3819498659 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343753 0.000000 1.483156 1.470393 0.000000 2.450224 2.480844 1.523471 0.000000 3.879856 3.228727 2.618254 1.555598 0.000000 1.494340 2.402223 2.401509 3.665095 4.972803 0.000000 2.403250 1.475570 2.318498 3.674012 4.612218 1.557522 0.000000 4.408373 3.937760 3.137089 2.582129 1.549659 5.498979 5.120968 0.000000 4.613994 3.130797 3.241529 2.584513 1.547771 5.355078 4.585584 2.553620 0.000000 2.489196 3.688934 3.490957 4.838608 6.098502 1.531662 2.592166 6.323610 6.606799 0.000000 2.114046 2.112778 1.112956 2.212751 2.860213 2.890489 2.693112 2.785857 3.562419 3.564331 0.000000 2.710717 2.623053 2.132297 1.106178 2.199199 3.748818 3.800010 3.536895 2.795585 5.106836 3.091396 0.000000 2.546845 3.383919 2.118275 1.107641 2.183725 3.987784 4.355061 2.835007 3.523659 4.954901 2.582708 1.781565 0.000000 4.575337 4.183553 3.509124 2.137999 1.110794 5.783303 5.571773 2.156585 2.159326 6.936871 3.835893 2.490741 2.413995 0.000000 2.091001 2.952859 3.117612 4.104416 5.499677 1.105923 2.209553 6.249154 5.807148 2.182379 3.829157 3.890978 4.418493 6.194056 0.000000 2.997187 2.133968 2.767954 4.236321 4.981763 2.208190 1.110919 5.170972 4.962997 2.636569 2.684080 4.590063 4.864375 6.025749 3.073886 0.000000 3.287880 2.084271 3.246522 4.425909 5.304838 2.241433 1.100607 5.967760 5.018208 3.240993 3.734894 4.329221 5.196702 6.223836 2.432526 1.811548 0.000000 4.271015 3.560937 2.942338 2.944314 2.209069 5.136101 4.579667 1.106155 2.793754 5.837146 2.309218 3.931374 3.352064 3.092890 6.002344 4.429899 5.443172 0.000000 4.343579 4.457463 3.345383 2.780547 2.210954 5.584200 5.493263 1.106649 3.525638 6.246338 2.909281 3.809781 2.587990 2.549684 6.351309 5.530762 6.440300 1.790655 0.000000 5.501510 4.846724 4.195913 3.532693 2.196000 6.566235 6.082121 1.105776 2.827899 7.401991 3.844688 4.368651 3.785666 2.459136 7.301616 6.093134 6.866236 1.780255 1.788750 0.000000 4.385836 2.512412 2.968840 2.870727 2.200383 4.869998 3.859396 2.853054 1.103946 6.054794 3.169915 3.166000 3.898300 3.091209 5.409036 4.108093 4.252429 2.647282 3.850541 3.259273 0.000000 5.657663 4.159858 4.249390 3.541108 2.195566 6.416140 5.581141 2.774102 1.106363 7.615340 4.406881 3.804839 4.354924 2.506912 6.903483 5.850046 5.993796 3.077872 3.812180 2.595795 1.795389 0.000000 4.779619 3.284660 3.594296 2.825763 2.201542 5.442230 4.724702 3.520130 1.105632 6.833032 4.188655 2.583766 3.794396 2.500558 5.687213 5.304789 4.973979 3.833283 4.382597 3.819010 1.779387 1.791668 0.000000 2.754394 3.789471 3.436549 4.846404 5.931476 2.182529 2.831157 5.888214 6.498867 1.104888 3.158986 5.337692 4.931932 6.828763 3.101922 2.483770 3.665760 5.291450 5.768129 6.934342 5.901838 7.425745 6.899350 0.000000 2.748850 4.472094 4.023964 5.179370 6.550899 2.179572 3.542387 6.789950 7.237489 1.103223 4.151739 5.409349 5.077932 7.274045 2.514285 3.704126 4.172003 6.429925 6.556159 7.889413 6.812182 8.262000 7.426935 1.788697 0.000000 3.453110 4.231933 4.349956 5.744670 6.961609 2.182926 2.886215 7.219290 7.296239 1.107109 4.437525 5.926043 5.967019 7.841325 2.546743 2.831579 3.210133 6.651071 7.229194 8.273175 6.640807 8.300766 7.470295 1.795600 1.789725 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,4,7,5,6,3,2,1/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2s6;s5;s5;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8047008 0.6774998 0.6236167 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= 4278 NPrTT= 21168 LenC2= 4104 LenP2D= 14244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.54D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.031323504040 -464.102912470936 -0.071588966896 -464.262917316698 -0.160004845763 -464.267216684843 -0.004299368144 -464.270908597875 -0.003691913032 -464.270966238784 -0.000057640909 -464.270969766825 -0.000003528041 -464.271141595985 -0.000171829161 -464.271141559121 0.000000036864 -464.271141859451 -0.000000300330 -464.271141890986 -0.000000031535 -464.271141892642 -0.000000001656 -464.271141892701 -0.000000000059 -464.271141892711 -0.000000000010 -464.271141892706 0.000000000005 -464.271141893 15 4.619171077024e+02 -2.239693487715e+03 7.351232882544e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.32D+01 1.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.09D+01 4.45D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.69D-02 1.58D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 2.29D-06 1.40D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.23D-10 1.05D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.95D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.072 2.077 85.062 0.769 -0.008 79.044 151.543 4.274 137.521 0.997 3.072 128.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.600S 2017-06-17T17:08:33.000+02:00 -18.76977 -18.75879 -9.98660 -9.95532 -9.94907 -9.89910 -9.89241 -9.88816 -9.87731 -9.86638 -0.97793 -0.88976 -0.73504 -0.70577 -0.64515 -0.61171 -0.60364 -0.55246 -0.53173 -0.49163 -0.44709 -0.44064 -0.42087 -0.39621 -0.38015 -0.37470 -0.37063 -0.36416 -0.34865 -0.33719 -0.32551 -0.32350 -0.30976 -0.28659 -0.27950 -0.27694 -0.27478 -0.26792 -0.21807 -0.20252 0.04335 0.06061 0.08185 0.09993 0.10714 0.11042 0.11688 0.12644 0.13358 0.14633 0.14698 0.15166 0.15194 0.16295 0.16925 0.17374 0.18011 0.18588 0.19638 0.20074 0.20278 0.21166 0.22477 0.23184 0.24213 0.25152 0.27019 0.28104 0.28830 0.29728 0.30893 0.31804 0.32033 0.33898 0.34793 0.35505 0.36146 0.37200 0.37941 0.39479 0.41094 0.42932 0.43582 0.45035 0.47207 0.48064 0.51005 0.51952 0.53576 0.60294 0.69918 0.78718 0.82264 0.85633 0.86680 0.87004 0.91468 0.92277 0.93628 0.95312 0.97314 1.00835 1.02771 1.03333 1.05617 1.06687 1.08111 1.08720 1.10310 1.11173 1.12370 1.14854 1.17546 1.19879 1.22886 1.24009 1.28527 1.32687 1.34529 1.40870 1.73874 1.79812 22.43607 22.49008 22.54984 22.57765 22.62960 22.63731 22.65860 22.68043 41.53465 41.56524 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.287350 -0.261494 0.014217 -0.427329 -0.019621 -0.027101 -0.338475 -0.725439 -0.695915 -0.692058 0.210512 0.224570 0.216815 0.198952 0.226383 0.196873 0.232671 0.212023 0.213924 0.214716 0.239174 0.196033 0.209429 0.219972 0.239267 0.209251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.287350 -0.261494 0.224729 0.014056 0.179331 0.199282 0.091069 -0.084777 -0.051279 -0.023568 0.00000 4.78316758e-01 8.65641534e-02 3.95346935e-01 1.12072363e+02 2.07695273e+00 8.50618668e+01 7.68817130e-01 -7.89667771e-03 7.90444471e+01 -12.0626 -0.0003 0.0006 0.0008 2.2004 8.1503 21.5562 29.5811 97.9444 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 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 20.9129 29.2141 97.8456 143.9540 174.9655 219.5087 222.7603 242.1083 245.5450 334.2481 351.4891 384.4661 410.2857 466.4252 525.0817 613.1204 670.7583 760.7129 790.2995 811.2507 877.5079 896.5879 914.0802 934.6688 943.0161 966.5891 968.8590 980.2305 1053.9595 1068.5481 1114.1209 1124.0280 1135.9769 1153.6682 1193.6812 1199.2312 1243.4087 1270.0183 1288.6014 1306.6448 1316.4086 1327.7566 1344.0143 1350.6661 1380.3609 1388.3924 1392.7395 1400.3796 1443.3065 1459.4608 1466.6469 1467.3785 1471.9705 1477.0365 1486.1721 1489.8512 2934.9028 2958.8709 2961.5833 2970.3011 2978.6444 2981.6192 2998.0518 3013.0779 3057.8182 3064.5786 3067.6087 3071.1144 3076.0387 3087.8802 3095.9056 3102.0173 3.1264 3.5148 2.7422 3.2542 2.4318 1.4886 1.1715 1.5260 1.1365 2.5880 2.1841 2.1457 2.4138 2.9148 2.5331 3.6418 7.0899 2.9624 3.2128 3.2653 2.5065 2.2219 1.3733 1.4327 1.6361 1.9551 2.2157 3.0397 2.4881 2.0473 1.6239 2.0585 1.9624 2.1828 1.3320 1.7817 1.2062 1.1939 1.3928 1.1759 1.3900 1.4679 1.3332 1.3534 1.2142 1.2338 1.5316 1.2354 1.0902 1.0511 1.0442 1.0776 1.0532 1.0598 1.0468 1.0553 1.0836 1.0688 1.0813 1.0357 1.0366 1.0370 1.0617 1.0866 1.1013 1.0996 1.0994 1.0991 1.0981 1.0992 1.0986 1.0988 0.0008 0.0018 0.0155 0.0397 0.0439 0.0423 0.0343 0.0527 0.0404 0.1704 0.1590 0.1869 0.2394 0.3736 0.4115 0.8066 1.8794 1.0100 1.1823 1.2662 1.1372 1.0524 0.6760 0.7375 0.8572 1.0762 1.2254 1.7208 1.6284 1.3772 1.1876 1.5324 1.4920 1.7117 1.1182 1.5097 1.0987 1.1346 1.3626 1.1829 1.4192 1.5247 1.4189 1.4547 1.3631 1.4012 1.7503 1.4274 1.3380 1.3191 1.3233 1.3670 1.3445 1.3623 1.3623 1.3801 5.4995 5.5133 5.5878 5.3836 5.4188 5.4315 5.6227 5.8124 6.0672 6.0843 6.0952 6.1079 6.1219 6.1754 6.2041 6.2294 0.0649 2.0599 0.3376 2.9655 4.9446 1.7524 0.5036 0.6273 1.0852 0.6410 1.2153 1.1145 2.5504 8.4421 6.9105 0.6025 1.8613 24.4375 4.6858 16.3405 8.4876 62.7178 11.6862 12.3228 5.8267 7.4029 10.9816 75.5189 46.7275 43.1841 1.5363 10.6293 13.7782 12.2743 15.6518 4.2455 1.0119 0.7025 5.1300 3.1936 12.4542 4.6343 3.5845 5.3631 21.3529 25.5400 13.4086 15.8437 7.1710 7.3948 1.7591 9.3132 5.6958 8.0282 18.8798 16.6999 59.8438 67.9821 21.8509 42.9661 37.5575 26.8505 23.6547 32.6742 11.7072 50.4665 27.8531 72.6814 31.1490 44.3549 22.4143 41.8081 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 0.00 -0.04 -0.08 0.15 0.00 -0.08 0.04 0.01 -0.05 0.01 0.00 0.00 -0.02 -0.02 0.05 -0.01 -0.04 -0.07 0.15 0.00 0.15 0.06 -0.02 0.02 -0.19 0.10 0.05 -0.18 0.01 -0.16 0.00 0.05 -0.07 0.01 -0.02 -0.05 0.03 0.01 -0.09 0.01 -0.13 0.18 -0.01 -0.02 -0.21 0.13 -0.08 -0.02 0.27 -0.02 0.26 0.02 0.03 0.14 0.19 0.00 0.15 0.03 -0.01 0.11 -0.26 -0.01 0.05 -0.19 -0.05 -0.09 -0.26 0.21 -0.06 -0.18 0.10 0.13 -0.29 0.08 0.08 -0.19 -0.02 -0.12 0.24 0.03 0.03 -0.04 -0.04 0.03 0.09 0.01 0.02 0.03 -0.02 0.03 -0.05 -0.02 -0.02 -0.03 0.03 -0.01 -0.03 -0.15 -0.08 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