Gaussian 09 GINC-KIMIK2078 CBGUSER 000015476 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 157.55599999999998 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18130.inp" -scrdir="/scratch/" chk=000015476.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 000015476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 3 4 5 6 12 13 7 8 14 15 16 17 18 9 19 10 20 11 21 11 22 23 1.7813 1.4494 1.4105 1.4493 1.5205 1.0993 1.0956 1.3948 1.395 1.0958 1.0961 1.0956 1.094 1.0947 1.3949 1.0839 1.3949 1.0854 1.3948 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 12 2 2 7 2 2 2 14 14 15 1 1 1 3 3 17 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 5 6 12 13 12 13 13 7 8 8 14 15 16 15 16 16 3 17 18 17 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 120.4195 119.1553 120.4221 111.0239 108.6005 113.3184 107.9028 112.4653 103.0227 120.0142 119.9877 119.9982 111.2639 111.4241 111.1919 106.3239 109.6629 106.7625 111.427 107.2556 107.4922 111.6226 111.0784 107.7556 120.0122 123.7943 116.1812 119.9897 122.821 117.1892 119.9918 120.0706 119.9369 120.0036 120.0449 119.9515 120.0046 120.0033 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 5 5 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 8 8 2 2 7 7 4 4 19 19 4 4 20 20 7 7 21 21 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 12 13 6 12 13 7 8 7 8 14 15 16 14 15 16 1 17 18 1 17 18 1 17 18 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 89.7764 -151.7453 -37.9186 -90.8594 27.6189 141.4456 -0.6454 179.3733 179.9985 0.0173 120.626 2.1569 -116.8172 -60.0099 -178.479 62.547 179.6386 -60.4714 59.8165 60.7398 -179.3701 -59.0822 -52.2041 67.686 -172.0261 -179.971 -1.3011 0.0102 178.6802 179.9711 -0.1088 -0.0102 179.9099 -0.007 179.6937 -178.7754 0.9253 0.007 -179.9993 -179.9176 0.0761 0.0038 179.93 -179.6973 0.2289 -0.0038 -179.93 -179.9975 0.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4188 LenP2D= 14475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.69D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.01002 0.01070 0.01169 0.01737 0.02017 0.02148 0.02156 0.02156 0.02156 0.02157 0.02158 0.02162 0.02257 0.04137 0.04767 0.05401 0.05825 0.07164 0.07549 0.08986 0.12829 0.14249 0.15121 0.16000 0.16000 0.16000 0.16000 0.16015 0.16054 0.16107 0.16199 0.19456 0.21562 0.22002 0.22182 0.22701 0.23928 0.25012 0.25569 0.29221 0.33783 0.34094 0.34158 0.34202 0.34261 0.34553 0.35030 0.35156 0.35253 0.35270 0.35404 0.36351 0.37645 0.38481 0.40611 0.41243 0.43157 0.45138 0.45805 0.46484 0.50121 0.53524 RFO step: Lambda=-5.42069518D-07. 1 2 3 0.00212257 0.00000234 0.00000000 0.00000170 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.58317 2.77522 2.66355 2.77705 2.91300 2.08662 2.08715 2.70448 2.70214 2.09453 2.08214 2.09599 2.07766 2.07865 2.66232 2.06811 2.66437 2.06656 2.67227 2.07175 2.67007 2.07189 2.06845 2.11997 2.06870 2.09436 1.93582 1.91060 1.93395 1.90569 1.91561 1.86048 2.12502 2.10445 2.05371 1.95495 1.90746 1.94984 1.88275 1.88368 1.88259 1.91247 1.84770 1.84381 1.96085 1.96038 1.93134 2.10743 2.10843 2.06732 2.10853 2.10101 2.07362 2.11498 2.07454 2.09365 2.11400 2.07545 2.09373 2.06766 2.10733 2.10819 1.48557 -2.69362 -0.64657 -1.63664 0.46736 2.51441 -0.03715 3.10174 3.08477 -0.05952 2.11212 0.02669 -2.05532 -1.01038 -3.09580 1.10537 -3.11307 -1.06437 1.12654 1.06321 3.11191 -0.98037 -0.97027 1.07842 -3.01385 3.12668 -0.01933 -0.01228 3.12489 -3.12971 0.00385 0.00928 -3.14034 0.00780 -3.14010 -3.12947 0.00581 -0.00170 3.13820 -3.13539 0.00452 0.00010 3.13758 -3.13511 0.00237 -0.00314 -3.14062 3.14016 0.00268 0.00004 0.00000 0.00019 -0.00007 -0.00006 0.00005 0.00015 0.00000 -0.00007 0.00006 0.00007 0.00004 0.00002 0.00008 0.00014 0.00002 0.00013 0.00005 0.00007 0.00002 0.00009 0.00002 0.00005 0.00004 0.00008 -0.00012 0.00002 -0.00001 -0.00004 -0.00002 0.00007 -0.00003 0.00008 -0.00015 0.00007 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00003 0.00003 -0.00005 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 0.00004 -0.00002 0.00006 0.00005 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00011 0.00001 0.00001 -0.00001 -0.00010 0.00002 -0.00005 -0.00007 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00006 0.00002 0.00000 0.00001 0.00004 0.00003 -0.00010 -0.00009 0.00005 0.00004 0.00000 0.00003 0.00001 -0.00006 0.00006 -0.00005 -0.00001 -0.00004 -0.00005 0.00007 0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00006 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 -0.00009 0.00011 0.00016 0.00005 0.00006 0.00006 -0.00009 -0.00008 -0.00006 -0.00001 0.00002 0.00008 0.00013 0.00016 -0.00001 -0.00003 0.00005 -0.00005 -0.00007 0.00001 0.00003 0.00001 0.00009 0.00005 -0.00002 0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00017 -0.00008 0.00046 -0.00026 -0.00042 0.00024 0.00036 -0.00021 -0.00033 0.00014 0.00022 0.00007 0.00008 0.00022 0.00035 0.00004 0.00032 0.00013 0.00016 0.00002 0.00019 0.00001 0.00015 0.00008 0.00039 -0.00048 0.00012 -0.00023 -0.00021 0.00010 0.00091 -0.00073 0.00023 -0.00066 0.00043 0.00018 0.00000 0.00019 -0.00018 0.00003 -0.00024 0.00022 -0.00028 -0.00008 0.00032 0.00028 -0.00051 -0.00015 0.00053 -0.00038 -0.00013 0.00025 -0.00013 -0.00017 0.00024 -0.00007 -0.00016 0.00020 -0.00004 0.00018 -0.00008 -0.00009 0.00208 0.00213 0.00097 0.00305 0.00311 0.00195 0.00215 0.00087 0.00117 -0.00011 0.00021 0.00033 0.00051 0.00116 0.00128 0.00146 0.00005 0.00004 -0.00016 0.00019 0.00019 -0.00002 0.00050 0.00049 0.00028 -0.00097 -0.00028 0.00027 0.00097 0.00061 0.00048 -0.00062 -0.00076 0.00025 0.00024 -0.00043 -0.00044 0.00045 0.00014 0.00058 0.00027 -0.00043 -0.00015 -0.00042 -0.00014 0.00008 -0.00021 0.00040 0.00011 0.00028 -0.00007 0.00048 -0.00027 -0.00052 0.00026 0.00031 -0.00028 -0.00038 0.00011 0.00021 0.00004 0.00007 0.00019 0.00036 0.00002 0.00033 0.00011 0.00015 0.00000 0.00017 -0.00001 0.00015 0.00002 0.00038 -0.00042 0.00014 -0.00023 -0.00020 0.00014 0.00094 -0.00083 0.00013 -0.00061 0.00047 0.00018 0.00003 0.00020 -0.00024 0.00009 -0.00029 0.00021 -0.00032 -0.00013 0.00039 0.00029 -0.00050 -0.00016 0.00059 -0.00044 -0.00014 0.00032 -0.00019 -0.00020 0.00028 -0.00008 -0.00018 0.00024 -0.00006 0.00021 -0.00009 -0.00011 0.00205 0.00216 0.00088 0.00316 0.00327 0.00200 0.00221 0.00093 0.00109 -0.00019 0.00015 0.00032 0.00053 0.00124 0.00141 0.00162 0.00004 0.00001 -0.00012 0.00015 0.00012 -0.00001 0.00053 0.00050 0.00037 -0.00092 -0.00029 0.00032 0.00095 0.00058 0.00043 -0.00064 -0.00079 0.00021 0.00021 -0.00041 -0.00040 0.00045 0.00014 0.00059 0.00028 -0.00042 -0.00012 -0.00043 -0.00013 0.00010 -0.00021 0.00041 0.00011 3.58345 2.77515 2.66403 2.77678 2.91247 2.08688 2.08746 2.70420 2.70176 2.09464 2.08235 2.09603 2.07773 2.07884 2.66268 2.06813 2.66470 2.06667 2.67242 2.07175 2.67024 2.07188 2.06859 2.11999 2.06908 2.09394 1.93596 1.91037 1.93375 1.90583 1.91655 1.85965 2.12515 2.10384 2.05419 1.95513 1.90749 1.95004 1.88250 1.88377 1.88230 1.91268 1.84738 1.84368 1.96124 1.96067 1.93084 2.10727 2.10903 2.06688 2.10839 2.10133 2.07343 2.11478 2.07482 2.09357 2.11382 2.07569 2.09367 2.06786 2.10724 2.10808 1.48762 -2.69146 -0.64569 -1.63348 0.47063 2.51640 -0.03494 3.10267 3.08586 -0.05971 2.11226 0.02701 -2.05479 -1.00914 -3.09439 1.10699 -3.11303 -1.06436 1.12642 1.06336 3.11203 -0.98038 -0.96974 1.07893 -3.01348 3.12576 -0.01962 -0.01196 3.12584 -3.12913 0.00428 0.00864 -3.14113 0.00801 -3.13989 -3.12988 0.00540 -0.00126 3.13834 -3.13480 0.00480 -0.00033 3.13746 -3.13554 0.00225 -0.00304 -3.14082 3.14057 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000048 0.007458 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.528309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 3 4 5 6 12 13 7 8 14 15 16 17 18 9 19 10 20 11 21 11 22 23 1.8961 1.4686 1.4095 1.4696 1.5415 1.1042 1.1045 1.4311 1.4299 1.1084 1.1018 1.1092 1.0995 1.1 1.4088 1.0944 1.4099 1.0936 1.4141 1.0963 1.4129 1.0964 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 4 2 2 2 6 6 12 2 2 7 2 2 2 14 14 15 1 1 1 3 3 17 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 5 6 12 13 12 13 13 7 8 8 14 15 16 15 16 16 3 17 18 17 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 121.4651 118.5276 119.998 110.9144 109.4695 110.8071 109.1881 109.7562 106.5977 121.7545 120.5761 117.6692 112.0102 109.2895 111.7173 107.8734 107.9271 107.8643 109.5765 105.8654 105.6425 112.3483 112.3217 110.6578 120.7468 120.8043 118.4485 120.8099 120.3789 118.8096 121.1791 118.8625 119.9574 121.1235 118.9145 119.962 118.4681 120.7411 120.7903 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 5 5 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 8 8 2 2 7 7 4 4 19 19 4 4 20 20 7 7 21 21 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 12 13 6 12 13 7 8 7 8 14 15 16 14 15 16 1 17 18 1 17 18 1 17 18 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 85.1169 -154.3331 -37.0458 -93.7723 26.7777 144.065 -2.1285 177.7165 176.7446 -3.4104 121.0153 1.5294 -117.7613 -57.8906 -177.3765 63.3328 -178.3656 -60.9839 64.5459 60.9177 178.2993 -56.1708 -55.5925 61.7892 -172.681 179.1457 -1.1076 -0.7037 179.0431 -179.3193 0.2205 0.5319 -179.9283 0.447 -179.9148 -179.3056 0.3326 -0.0977 179.8058 -179.6446 0.2589 0.0055 179.7702 -179.6288 0.1359 -0.1797 -179.9442 179.9179 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.55599999999998 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.038532 0.000000 2.732052 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74381 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0.25268 0.51618 0.24532 0.51399 0.19246 0.51456 0.21539 0.52189 0.24019 0.52139 0.23294 0.52136 0.25036 0.52136 0.25165 0.52078 0.24996 -0.2932 -2.1307 0.1615 2.1569 -79.6220 -67.0128 -75.7430 -6.0108 -1.4751 -1.6566 -5.4961 7.1132 -1.6171 -6.0108 -1.4751 -1.6566 -154.2242 -26.0972 -4.9978 -39.0267 -28.6651 1.1562 -21.3767 -8.1621 -3.4257 0.6245 -2837.8600 -738.6269 -160.5754 -180.4156 -53.4983 -122.7523 -9.6224 -10.9354 -1.4265 -572.8710 -493.8027 -159.6448 -13.4391 -9.1814 -30.1681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155589 0.000000 2.816064 1.468581 0.000000 4.960517 1.409490 2.510843 0.000000 5.028976 1.469553 2.525414 2.493480 0.000000 1.896132 2.479751 1.541491 3.288122 3.374489 0.000000 4.814321 2.481545 2.929822 1.431149 3.819447 3.455372 0.000000 6.326933 2.466123 3.820519 1.429913 2.872862 4.563157 2.448144 0.000000 6.062943 3.764976 4.338253 2.468728 4.961323 4.771878 1.408839 2.816002 0.000000 7.313427 3.756217 4.979790 2.469363 4.282510 5.620225 2.817230 1.409922 2.429179 0.000000 7.220841 4.282093 5.208749 2.872697 5.168654 5.727165 2.459138 2.458390 1.414106 1.412939 0.000000 2.986353 2.111149 1.104194 3.376727 2.606635 2.171245 3.955418 4.545457 5.352771 5.800564 6.155867 0.000000 2.945624 2.128129 1.104470 2.696746 3.385152 2.178766 2.645339 4.081714 3.980508 5.044572 5.024665 1.770826 0.000000 5.524376 2.146850 3.282704 2.814034 1.108379 3.742513 4.160194 2.853201 5.156564 4.183116 5.187089 3.507022 4.199165 0.000000 4.684156 2.107930 2.547416 3.398602 1.101823 3.280210 4.587801 3.958383 5.842355 5.367381 6.186810 2.206924 3.519793 1.786659 0.000000 5.927364 2.143844 3.260133 2.846635 1.109153 4.354634 4.211013 2.877206 5.210130 4.216785 5.233730 3.224971 3.912719 1.793191 1.787182 0.000000 2.438019 2.780620 2.207675 3.112830 3.862658 1.099451 2.964497 4.347251 4.116532 5.193682 5.119287 3.104082 2.560757 4.054682 4.029242 4.824747 0.000000 2.435162 2.808072 2.207746 3.775646 3.237999 1.099975 4.228573 4.852661 5.514500 6.002671 6.302382 2.516737 3.107262 3.390492 2.961292 4.314266 1.808876 0.000000 3.980816 2.745658 2.600338 2.202285 4.206333 2.956890 1.094397 3.452542 2.156731 3.911110 3.435917 3.634898 2.064471 4.666708 4.760222 4.722929 2.464921 3.913431 0.000000 6.777833 2.713413 4.178140 2.195941 2.514810 4.960539 3.449283 1.093577 3.909274 2.160980 3.437061 4.701137 4.633387 2.319050 3.603614 2.310536 4.915256 5.044113 4.375586 0.000000 6.292358 4.641502 4.964457 3.453109 5.933096 5.261513 2.162839 3.912248 1.096321 3.427553 2.179434 5.993874 4.440222 6.164109 6.746001 6.223390 4.511699 6.101087 2.459386 5.005578 0.000000 8.336561 4.628508 5.943611 3.453757 4.897281 6.591701 3.913558 2.164438 3.427847 1.096396 2.178495 6.696566 6.072108 4.663919 5.999025 4.688523 6.188301 6.876580 5.007494 2.467033 4.341851 0.000000 8.183458 5.376660 6.277528 3.967272 6.234531 6.746725 3.451362 3.451322 2.186363 2.185832 1.094575 7.233960 6.036224 6.203659 7.266635 6.251944 6.069580 7.332330 4.335334 4.338524 2.521081 2.520836 0.000000 1.8011776 0.4607824 0.3792959 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= 139 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4176 LenP2D= 14369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.22D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.122070469189 -864.186223366609 -0.064152897420 -864.298771386709 -0.112548020100 -864.295917326494 0.002854060215 -864.306433749712 -0.010516423218 -864.308158207474 -0.001724457761 -864.308170729002 -0.000012521528 -864.308171558027 -0.000000829025 -864.308305312845 -0.000133754818 -864.308305477565 -0.000000164720 -864.308305468191 0.000000009375 -864.308305609598 -0.000000141407 -864.308305613683 -0.000000004085 -864.308305614031 -0.000000000348 -864.308305614050 -0.000000000019 -864.308305614048 0.000000000002 -864.308305614 16 8.615778538778e+02 -3.357943122716e+03 9.692568673313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15361726e-01 -8.38289564e-01 6.35382722e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033714696 0.021732798 -0.010347172 -0.004788321 0.008109106 -0.003507124 0.009316769 -0.011699133 -0.008361389 0.033857612 -0.017136321 -0.002986386 0.003204321 -0.003084834 0.001246111 -0.024565301 -0.009962198 0.015663988 -0.003847093 0.025356056 -0.001856333 -0.017079684 -0.014412524 0.005463128 0.000308827 0.004176893 -0.001051123 -0.004056018 -0.002523342 0.001089192 -0.017829091 0.007674196 0.001703007 0.004243749 -0.004303908 -0.001684608 -0.004801869 0.007104842 0.000463276 -0.004574917 -0.004740935 0.006463969 0.005213866 0.002415906 -0.001517056 -0.006222609 -0.006509488 -0.003435143 -0.004505688 0.002663373 0.001496541 0.000820437 -0.004663509 0.001502885 0.007787954 -0.000373592 -0.001434923 0.004464646 -0.005082042 -0.000031002 0.000200168 0.006434766 -0.001133369 -0.004883538 -0.004100911 0.001570904 -0.005978915 0.002924801 0.000682627 0.033857612 0.009899351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.318902561013 -864.318924446605 -0.000021885592 -864.318923690036 0.000000756568 -864.318924728435 -0.000001038399 -864.318924761353 -0.000000032917 -864.318924766974 -0.000000005621 -864.318924767392 -0.000000000418 -864.318924767410 -0.000000000018 -864.318924767424 -0.000000000014 -864.318924767 9 8.608672747930e+02 -3.334566153561e+03 9.579996442029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.687199 -14.028836 -9.957461 -9.949691 -9.947530 -9.936308 -9.901131 -9.901011 -9.898249 -9.897145 -9.891640 -9.165800 -6.991388 -6.978075 -6.977831 -0.875001 -0.772294 -0.760121 -0.689571 -0.678455 -0.663984 -0.615212 -0.575373 -0.540605 -0.519313 -0.484358 -0.446351 -0.431817 -0.421006 -0.414827 -0.392010 -0.381875 -0.374095 -0.369410 -0.358758 -0.348413 -0.334593 -0.322687 -0.311437 -0.293718 -0.260671 -0.253231 -0.249825 -0.220298 -0.168334 -0.034309 -0.029529 -0.014289 0.072027 0.077783 0.080432 0.100273 0.106998 0.113931 0.121532 0.128593 0.141486 0.142336 0.151433 0.158957 0.166660 0.182226 0.198694 0.207687 0.217398 0.225685 0.227732 0.252886 0.255644 0.266326 0.277284 0.296028 0.310623 0.321536 0.329164 0.347002 0.353370 0.363114 0.368150 0.380559 0.382685 0.385792 0.400629 0.405794 0.421139 0.422715 0.435307 0.445268 0.461052 0.474788 0.496675 0.506075 0.525031 0.601523 0.618478 0.627351 0.632078 0.660100 0.668413 0.675063 0.710236 0.724488 0.741478 0.821468 0.854224 0.874687 0.910227 0.926144 0.947874 0.961284 0.974579 1.003034 1.021538 1.048413 1.064914 1.072088 1.083917 1.092436 1.124409 1.158316 1.176009 1.225594 1.310111 1.318619 1.377518 1.495329 1.545995 5.905760 5.907115 5.924518 8.664011 22.293706 22.482474 22.539897 22.562662 22.566995 22.600150 22.642652 22.690576 22.780941 31.548647 217.538186 137.017163 22.047362 15.957706 15.958362 15.957647 15.957755 15.955950 15.955976 15.955034 15.954982 15.956163 21.398424 20.480074 20.497369 20.497694 1.803431 2.111173 1.781875 1.890466 1.580677 1.684490 1.746513 1.609099 1.445337 1.465384 1.072666 1.307603 1.161057 1.287546 1.144200 1.173303 1.515903 1.184544 1.205461 1.413472 1.629615 1.224827 1.035106 1.420253 1.399362 1.934043 2.273200 1.702508 1.130856 1.552005 1.742245 1.949912 1.688278 1.367944 1.109398 1.183358 1.123620 1.378314 1.664156 1.380006 1.306957 1.169643 1.149035 1.146240 1.261029 1.224381 1.276570 1.486153 1.263419 1.310736 1.226034 1.108122 1.338010 1.344241 1.265989 1.619106 1.460814 1.734413 1.765581 1.663632 1.448477 1.575291 1.843908 1.664516 1.930412 1.946316 1.854058 1.982437 1.767582 1.695286 1.700056 2.034741 2.269046 1.778347 1.916460 1.740173 2.141003 2.402679 2.311197 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74383 1.22404 0.97393 1.01242 1.08032 0.92943 1.78944 1.79702 1.80096 0.22884 0.22827 0.22796 0.74869 0.84485 0.89490 0.72238 0.87003 0.95435 1.15907 0.83122 0.80507 0.71672 0.94327 0.93765 1.21457 0.07878 0.05783 0.41912 1.17433 0.81426 0.73450 0.62568 0.82643 0.91796 0.89250 0.10533 0.18540 0.11147 1.17442 0.81413 0.76773 0.30339 0.84631 0.92053 0.79754 -0.10233 -0.13731 0.18264 1.17425 0.81439 0.73322 0.71173 0.95625 0.78323 0.94832 0.23093 0.08907 0.21915 1.17451 0.81406 0.73871 0.76716 0.77467 0.88257 0.91445 0.15001 0.21373 0.14590 1.17432 0.81415 0.74700 0.51875 0.92955 0.89322 0.81199 0.11146 0.07339 0.27818 1.17432 0.81414 0.74612 0.53287 0.89900 0.92583 0.80993 0.02025 0.16530 0.27757 1.17443 0.81411 0.75510 0.53380 0.90910 0.93499 0.75606 -0.02144 0.14406 0.23752 1.17443 0.81412 0.75522 0.53089 0.92265 0.92057 0.75684 0.09926 0.01270 0.24125 1.17437 0.81422 0.75049 0.52427 0.92226 0.90575 0.78915 0.12383 0.01394 0.24881 0.51353 0.24444 0.51274 0.23971 0.51122 0.25343 0.51343 0.25988 0.51072 0.25238 0.51096 0.19889 0.51140 0.22209 0.51819 0.25402 0.51854 0.24525 0.51671 0.26242 0.51681 0.26375 0.51604 0.25719 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 Cl N C C C C C C C C C H H H H H H H H H H H H -0.071670 -0.163304 -0.387867 0.432945 -0.660518 -0.575760 -0.352005 -0.365331 -0.237729 -0.227931 -0.267082 0.242034 0.247549 0.235345 0.226689 0.236893 0.290149 0.266509 0.227793 0.236212 0.220862 0.219441 0.226772 0.00000 -1.81223612e-01 -9.45073697e-01 1.04527992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4606 -2.4021 0.2657 2.4603 -80.8837 -67.0428 -76.3210 -6.9831 -1.1366 -1.3441 -6.1345 7.7064 -1.5718 -6.9831 -1.1366 -1.3441 -165.1521 -30.4846 -2.0845 -41.2684 -32.8856 2.6903 -21.1714 -9.2220 -2.1928 0.5201 -2961.2740 -775.6718 -156.3738 -213.9150 -37.7320 -140.4886 -8.4917 3.6116 -2.2489 -599.6147 -510.8522 -166.8723 -11.9106 -5.2244 -35.4716 0 -864.3189248 5.502E-9 9.427E-5 -4.5608707,5.7294965,-1.1686258,-5.1918011,-0.8450128,-0.9992748 C01 [X(C9H12Cl1N1)] -0.1812236 -0.9450737 0.104528 @ 0.000029599 0.000034878 0.000005197 0.000254915 -0.000212050 -0.000113834 0.000003154 0.000064734 0.000302669 -0.000273553 0.000163314 0.000114575 -0.000133612 0.000165213 0.000009110 -0.000023070 -0.000082764 -0.000192915 0.000144529 -0.000131215 0.000001762 0.000227003 -0.000041879 -0.000046943 -0.000048493 0.000111616 -0.000035543 -0.000099432 -0.000043208 0.000030546 -0.000001192 0.000013634 -0.000004519 0.000016054 -0.000020636 -0.000059776 -0.000047987 0.000059386 -0.000148189 -0.000025427 -0.000031577 0.000056824 0.000072135 -0.000018809 -0.000003714 -0.000002772 -0.000045532 -0.000019961 0.000004374 0.000005726 0.000047100 0.000010181 -0.000028724 0.000088228 -0.000013663 0.000044482 -0.000031837 -0.000006626 -0.000046344 0.000000298 -0.000016730 0.000020015 -0.000008257 -0.000021572 -0.000002966 0.000004096 -0.000047815 0.000022708 0.000005083 157.55599999999998 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000015476 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.55599999999998 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18556.inp" -scrdir="/scratch/" chk=000015476-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 000015476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 3 2 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 (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| 0.000401 0.000114 0.044593 0.013568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.303304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.3802838765 142 324 142 45 45 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 23 23 23 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 0 157.55599999999998 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155589 0.000000 2.816064 1.468581 0.000000 4.960517 1.409491 2.510844 0.000000 5.028977 1.469553 2.525413 2.493481 0.000000 1.896133 2.479750 1.541492 3.288121 3.374488 0.000000 4.814321 2.481545 2.929822 1.431148 3.819446 3.455371 0.000000 6.326933 2.466123 3.820518 1.429913 2.872861 4.563157 2.448144 0.000000 6.062943 3.764977 4.338254 2.468728 4.961323 4.771878 1.408839 2.816003 0.000000 7.313427 3.756217 4.979790 2.469362 4.282510 5.620225 2.817230 1.409922 2.429180 0.000000 7.220841 4.282093 5.208749 2.872697 5.168654 5.727165 2.459138 2.458390 1.414107 1.412940 0.000000 2.986353 2.111148 1.104193 3.376727 2.606634 2.171244 3.955418 4.545457 5.352772 5.800563 6.155868 0.000000 2.945624 2.128129 1.104471 2.696746 3.385153 2.178767 2.645338 4.081713 3.980508 5.044572 5.024665 1.770827 0.000000 5.524377 2.146850 3.282704 2.814035 1.108379 3.742512 4.160194 2.853201 5.156565 4.183116 5.187090 3.507021 4.199165 0.000000 4.684156 2.107930 2.547415 3.398602 1.101823 3.280210 4.587800 3.958382 5.842355 5.367380 6.186810 2.206924 3.519793 1.786659 0.000000 5.927364 2.143844 3.260132 2.846635 1.109152 4.354633 4.211012 2.877206 5.210130 4.216785 5.233730 3.224970 3.912719 1.793191 1.787181 0.000000 2.438019 2.780620 2.207676 3.112830 3.862658 1.099450 2.964496 4.347251 4.116532 5.193682 5.119287 3.104081 2.560757 4.054683 4.029242 4.824747 0.000000 2.435162 2.808071 2.207746 3.775646 3.237999 1.099975 4.228573 4.852660 5.514500 6.002671 6.302382 2.516736 3.107262 3.390492 2.961292 4.314265 1.808877 0.000000 3.980816 2.745658 2.600338 2.202285 4.206333 2.956890 1.094397 3.452542 2.156731 3.911110 3.435917 3.634899 2.064471 4.666708 4.760221 4.722929 2.464921 3.913431 0.000000 6.777834 2.713414 4.178140 2.195941 2.514810 4.960538 3.449283 1.093577 3.909274 2.160980 3.437061 4.701137 4.633387 2.319050 3.603614 2.310536 4.915256 5.044113 4.375587 0.000000 6.292358 4.641502 4.964457 3.453108 5.933096 5.261513 2.162839 3.912248 1.096320 3.427554 2.179434 5.993874 4.440221 6.164109 6.746000 6.223389 4.511699 6.101088 2.459386 5.005578 0.000000 8.336561 4.628508 5.943611 3.453757 4.897281 6.591700 3.913558 2.164439 3.427848 1.096396 2.178495 6.696566 6.072108 4.663919 5.999024 4.688523 6.188301 6.876580 5.007493 2.467033 4.341851 0.000000 8.183458 5.376660 6.277528 3.967272 6.234531 6.746724 3.451361 3.451322 2.186363 2.185832 1.094575 7.233960 6.036223 6.203659 7.266635 6.251944 6.069579 7.332330 4.335333 4.338524 2.521080 2.520837 0.000000 C9H12ClN 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 0 157.55599999999998 AuxInfo=1/0/N:5,11,9,10,7,8,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:23ClNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s5;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8011774 0.4607824 0.3792959 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= 4465 NPrTT= 22002 LenC2= 4176 LenP2D= 14369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.22D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.145732270157 -864.199059449023 -0.053327178865 -864.302187063253 -0.103127614230 -864.300563347190 0.001623716063 -864.318161837957 -0.017598490767 -864.318755769592 -0.000593931635 -864.318769567814 -0.000013798222 -864.318771411958 -0.000001844145 -864.318858910641 -0.000087498683 -864.318859017043 -0.000000106402 -864.318859038592 -0.000000021548 -864.318859142255 -0.000000103664 -864.318859149171 -0.000000006915 -864.318859149650 -0.000000000480 -864.318859149663 -0.000000000013 -864.318859149658 0.000000000005 -864.318859150 16 8.608675781711e+02 -3.334566548498e+03 9.579998273004e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015666. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 3.04D+02 9.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 5.68D+01 1.72D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 2.59D-01 7.82D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 6.35D-05 8.14D-04. 39 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 1.03D-08 1.59D-05. 3 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 1.04D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 3.95D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.238 -5.228 117.942 10.518 4.609 62.393 281.932 -7.942 226.468 29.451 13.834 97.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.500S 2017-04-22T03:26:07.000+02:00 -100.68719 -14.02883 -9.95746 -9.94969 -9.94752 -9.93630 -9.90113 -9.90101 -9.89825 -9.89714 -9.89163 -9.16579 -6.99138 -6.97807 -6.97783 -0.87500 -0.77229 -0.76011 -0.68957 -0.67845 -0.66398 -0.61521 -0.57537 -0.54060 -0.51931 -0.48435 -0.44635 -0.43181 -0.42101 -0.41482 -0.39201 -0.38188 -0.37409 -0.36941 -0.35876 -0.34841 -0.33459 -0.32269 -0.31143 -0.29372 -0.26067 -0.25323 -0.24982 -0.22030 -0.16833 -0.03430 -0.02953 -0.01429 0.07203 0.07778 0.08043 0.10029 0.10700 0.11393 0.12153 0.12860 0.14149 0.14234 0.15144 0.15896 0.16665 0.18223 0.19869 0.20769 0.21740 0.22569 0.22774 0.25290 0.25566 0.26632 0.27728 0.29601 0.31062 0.32155 0.32918 0.34699 0.35338 0.36314 0.36816 0.38057 0.38270 0.38579 0.40065 0.40581 0.42120 0.42275 0.43532 0.44529 0.46105 0.47480 0.49671 0.50609 0.52504 0.60154 0.61848 0.62735 0.63211 0.66014 0.66840 0.67508 0.71026 0.72449 0.74149 0.82151 0.85423 0.87470 0.91023 0.92615 0.94787 0.96128 0.97457 1.00303 1.02154 1.04841 1.06492 1.07209 1.08394 1.09243 1.12441 1.15832 1.17601 1.22559 1.31012 1.31863 1.37752 1.49533 1.54601 5.90578 5.90716 5.92453 8.66401 22.29371 22.48248 22.53990 22.56267 22.56700 22.60015 22.64266 22.69058 22.78095 31.54865 217.53819 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 Cl N C C C C C C C C C H H H H H H H H H H H H -0.071648 -0.163327 -0.387609 0.432982 -0.660510 -0.575904 -0.351983 -0.365332 -0.237705 -0.227931 -0.267089 0.241996 0.247461 0.235338 0.226671 0.236891 0.290169 0.266507 0.227757 0.236199 0.220858 0.219437 0.226773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N C C C C C C C C C -0.071648 -0.163327 0.101848 0.432982 0.038389 -0.019228 -0.124226 -0.129134 -0.016847 -0.008494 -0.040316 0.00000 2.94166060e-01 9.15600643e-01 1.09902511e-01 1.63237620e+02 -5.22767317e+00 1.17941743e+02 1.05176811e+01 4.60880385e+00 6.23925067e+01 -9.1966 -8.2277 0.0020 0.0031 0.0033 10.1880 36.4669 51.4095 107.5566 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 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 36.4017 51.3379 107.5531 111.9337 181.6202 205.0371 226.6451 266.6840 321.8838 384.9344 416.8545 487.0869 512.4730 544.1549 614.1956 665.7008 693.6470 741.5244 754.9907 780.8748 812.6760 870.2036 945.3885 956.6579 976.2586 977.0272 1010.4660 1029.8081 1037.0298 1092.4401 1093.9165 1110.3278 1173.1148 1177.5005 1203.3862 1242.2586 1254.7192 1285.4822 1336.6186 1347.4689 1368.9557 1383.1038 1443.0197 1450.9968 1456.2705 1471.4499 1488.1497 1498.2631 1508.7493 1579.1797 1621.5254 2945.9376 3011.1414 3013.8504 3062.3260 3071.1102 3095.6624 3123.4797 3129.9206 3147.9622 3153.0756 3160.5956 3171.4355 4.9577 4.9586 2.9384 2.3824 1.7295 2.4089 3.3997 3.3086 4.0946 3.0486 2.9608 3.5578 2.7818 3.8515 6.3913 6.2580 1.8042 4.4555 1.8815 1.1319 1.2535 1.4846 3.0098 1.3707 1.3112 5.2700 1.4834 2.5423 3.3706 1.5048 1.5700 1.2880 1.0565 1.5812 1.1186 2.2809 1.1806 1.3564 1.4297 1.4259 1.8878 6.4715 1.3434 1.8222 1.1346 1.0477 1.1224 1.6819 1.3345 6.0226 6.0420 1.0376 1.1008 1.0604 1.0569 1.1033 1.0958 1.0845 1.0887 1.1118 1.0924 1.0941 1.0995 0.0039 0.0077 0.0200 0.0176 0.0336 0.0597 0.1029 0.1386 0.2500 0.2662 0.3031 0.4973 0.4305 0.6719 1.4205 1.6340 0.5115 1.4434 0.6319 0.4067 0.4878 0.6624 1.5849 0.7391 0.7363 2.9640 0.8924 1.5885 2.1357 1.0581 1.1069 0.9355 0.8567 1.2917 0.9544 2.0739 1.0950 1.3206 1.5049 1.5254 2.0844 7.2939 1.6481 2.2604 1.4176 1.3365 1.4646 2.2245 1.7898 8.8491 9.3600 5.3056 5.8808 5.6751 5.8398 6.1309 6.1874 6.2341 6.2839 6.4914 6.3987 6.4395 6.5158 0.3214 1.0936 1.8254 1.0097 0.2023 9.8232 3.7772 0.0675 9.8440 0.5732 0.0807 10.5041 10.5810 5.3557 0.5615 77.2621 41.7892 9.8296 85.6492 8.5495 0.1570 7.0029 13.6982 0.2177 0.3854 8.2848 3.9304 11.7783 5.7203 21.2872 8.2330 0.8638 0.2548 20.3025 13.0660 34.1148 11.5524 32.8419 9.5083 37.1068 41.8538 7.2905 5.5614 1.4140 11.0106 12.2228 21.4578 45.6192 156.5460 10.7007 179.4527 81.9187 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