Gaussian 09 GINC-KIMIK2030 CBGUSER 000201097 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24821.inp" -scrdir="/scratch/" chk=000201097.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 23 10 7 8 9 5 6 11 12 7 13 14 8 15 16 17 18 19 20 10 21 22 1.3809 0.9932 1.2048 1.5008 1.5001 1.4943 1.5338 1.5335 1.1062 1.1058 1.5365 1.1091 1.105 1.5382 1.105 1.1094 1.1155 1.1106 1.1108 1.1124 1.516 1.1153 1.1132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 3 3 3 10 10 21 1 1 2 1 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 23 8 9 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 2 9 9 112.6978 111.7108 110.6684 110.995 109.9256 110.2272 110.1393 110.2548 110.1017 106.1308 111.0614 109.631 110.6441 109.3532 109.6106 106.425 111.2698 110.6292 109.5552 109.5655 109.2342 106.4608 109.384 107.5299 112.7937 109.9279 110.0906 107.0382 109.2601 112.7935 107.9206 109.9944 109.3555 107.4357 106.1595 110.9571 114.6241 107.8975 109.9574 107.0863 119.7562 110.0616 130.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 21 21 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 2 9 5 17 18 5 17 18 6 19 20 6 19 20 10 21 22 10 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 1 2 1 2 1 2 3.9706 -178.3098 -60.1331 -179.4772 62.7446 175.6467 56.3027 -61.4755 59.8784 -62.7858 178.6928 -176.0848 61.251 -57.2704 -88.2665 154.7585 33.3157 147.1051 30.1301 -91.3127 -55.3424 65.6141 -177.3084 66.394 -172.6495 -55.572 -176.8302 -55.8737 61.2037 55.2816 177.323 -65.6104 -66.4382 55.6031 172.6697 176.7919 -61.1667 55.8999 57.3922 175.2449 -67.0791 -63.7277 54.125 171.801 179.9582 -62.1892 55.4868 -57.1213 67.2004 -175.0394 -179.7772 -55.4555 62.3047 63.9589 -171.7194 -53.9592 83.5315 -99.0581 -157.4629 19.9475 -40.9916 136.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 3741 NPrTT= 18777 LenC2= 3599 LenP2D= 12838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.49D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00491 0.00543 0.00612 0.00777 0.01189 0.01946 0.02140 0.02827 0.03981 0.04201 0.04266 0.04453 0.04862 0.04979 0.05357 0.05819 0.06034 0.06191 0.06467 0.06661 0.07889 0.07977 0.08006 0.08418 0.08855 0.08943 0.09182 0.09818 0.11965 0.12398 0.13106 0.15232 0.16190 0.16709 0.18662 0.21123 0.22986 0.24433 0.26306 0.27489 0.28220 0.28558 0.29432 0.30170 0.31194 0.31872 0.32011 0.32122 0.32345 0.32408 0.32536 0.32647 0.32686 0.33020 0.33038 0.33109 0.33141 0.33406 0.35891 0.48294 0.49202 0.93799 RFO step: Lambda=-7.65540041D-08. 1 2 3 0.00138384 0.00000246 0.00000000 0.00000206 0.00000048 0.00000048 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 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.65666 1.88283 2.36007 2.80627 2.80651 2.80069 2.92129 2.92143 2.09780 2.09071 2.91359 2.09215 2.09202 2.91491 2.09210 2.09191 2.08479 2.12260 2.12140 2.08922 2.88424 2.08303 2.10680 1.90305 1.96489 1.97951 1.97827 1.92088 1.90868 1.92988 1.90878 1.92790 1.86682 1.93441 1.91236 1.93289 1.89821 1.90559 1.87922 1.93567 1.93311 1.91193 1.90653 1.89511 1.88027 1.93512 1.89194 1.92905 1.92814 1.90431 1.87439 1.93119 1.94266 1.89275 1.90226 1.91704 1.87712 1.92060 1.90919 1.97025 1.85620 1.91323 1.89064 2.12594 1.94834 2.20877 0.04276 -3.08236 -1.01318 -3.13246 1.10084 2.99449 0.87521 -1.17468 1.01366 -1.10429 3.11734 -2.99337 1.17186 -0.88970 -1.54890 2.70110 0.59468 2.46548 0.43229 -1.67412 -0.94654 1.14840 -3.06429 1.15068 -3.03757 -0.96707 -3.08129 -0.98635 1.08414 0.94990 3.06984 -1.14169 -1.14725 0.97268 3.04434 3.08583 -1.07742 0.99424 0.97295 3.07081 -1.15560 -1.13041 0.96745 3.02423 3.10669 -1.07863 0.97815 -0.97699 1.16466 -3.06613 -3.11246 -0.97081 1.08158 1.12462 -3.01692 -0.96452 1.34048 -1.78369 -2.87659 0.28242 -0.83626 2.32275 0.00004 0.00001 0.00004 0.00005 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00008 0.00004 -0.00005 0.00012 0.00017 0.00009 -0.00006 -0.00004 0.00006 0.00001 -0.00012 0.00002 0.00003 -0.00011 0.00001 0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00019 -0.00004 -0.00001 0.00044 -0.00001 -0.00011 -0.00023 -0.00006 0.00002 -0.00001 0.00000 0.00007 -0.00001 0.00006 0.00002 0.00004 -0.00003 -0.00010 0.00001 0.00003 0.00005 0.00001 -0.00011 0.00001 0.00000 -0.00008 -0.00002 -0.00025 0.00007 0.00005 0.00024 -0.00009 -0.00018 0.00006 0.00002 0.00004 0.00016 0.00018 0.00019 -0.00026 0.00004 -0.00023 0.00010 0.00007 -0.00001 -0.00006 0.00024 0.00013 -0.00001 -0.00002 -0.00016 0.00042 0.00040 0.00026 0.00004 0.00020 0.00007 -0.00033 -0.00017 -0.00030 -0.00111 -0.00137 -0.00146 -0.00079 -0.00105 -0.00113 -0.00010 -0.00009 -0.00004 -0.00013 -0.00011 -0.00006 -0.00014 -0.00012 -0.00007 0.00011 0.00003 0.00007 0.00013 0.00005 0.00009 0.00010 0.00002 0.00006 0.00006 0.00002 0.00039 0.00001 -0.00003 0.00034 0.00007 0.00003 0.00040 -0.00009 -0.00036 -0.00013 -0.00010 -0.00037 -0.00014 -0.00005 -0.00032 -0.00009 -0.00176 -0.00189 -0.00141 -0.00154 -0.00140 -0.00152 -0.00001 -0.00005 0.00006 0.00010 0.00012 -0.00002 0.00006 0.00004 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00003 -0.00006 -0.00006 -0.00006 0.00003 -0.00048 -0.00026 -0.00017 -0.00024 0.00005 -0.00006 0.00003 -0.00006 0.00001 0.00003 0.00005 -0.00007 0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00000 -0.00004 -0.00024 0.00008 0.00005 0.00004 0.00012 -0.00006 0.00002 -0.00020 0.00007 0.00009 0.00009 0.00020 -0.00014 -0.00003 -0.00014 -0.00010 0.00021 0.00002 -0.00002 0.00001 0.00007 -0.00014 -0.00039 -0.00026 -0.00031 0.00035 0.00048 0.00043 0.00048 0.00041 0.00042 -0.00023 -0.00029 -0.00028 -0.00037 -0.00023 -0.00038 0.00038 0.00052 0.00037 0.00027 0.00021 0.00017 0.00019 0.00013 0.00009 0.00021 0.00014 0.00011 -0.00021 -0.00014 -0.00016 -0.00013 -0.00006 -0.00008 -0.00013 -0.00006 -0.00008 0.00006 -0.00024 -0.00004 0.00014 -0.00016 0.00004 0.00017 -0.00013 0.00007 -0.00021 -0.00018 0.00002 -0.00027 -0.00023 -0.00004 -0.00029 -0.00025 -0.00006 -0.00157 -0.00179 -0.00172 -0.00194 -0.00160 -0.00182 0.00007 0.00000 0.00001 0.00022 0.00029 0.00007 -0.00001 0.00000 0.00004 -0.00002 -0.00011 0.00001 0.00002 -0.00011 0.00001 0.00001 -0.00009 0.00006 0.00004 -0.00009 0.00013 -0.00011 0.00002 -0.00003 -0.00027 -0.00028 -0.00047 -0.00001 -0.00004 0.00002 -0.00006 0.00008 0.00002 0.00011 -0.00005 0.00008 -0.00007 -0.00007 -0.00001 0.00003 0.00007 -0.00004 -0.00006 0.00000 0.00000 -0.00013 -0.00026 -0.00017 0.00011 0.00010 0.00037 -0.00015 -0.00016 -0.00014 0.00009 0.00013 0.00025 0.00038 0.00005 -0.00029 -0.00010 -0.00033 0.00031 0.00009 -0.00003 -0.00005 0.00031 -0.00001 -0.00040 -0.00029 -0.00048 0.00077 0.00088 0.00069 0.00051 0.00061 0.00049 -0.00056 -0.00046 -0.00058 -0.00148 -0.00160 -0.00184 -0.00040 -0.00052 -0.00076 0.00017 0.00012 0.00014 0.00007 0.00002 0.00003 0.00007 0.00002 0.00003 -0.00010 -0.00011 -0.00009 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00012 -0.00022 0.00035 0.00015 -0.00019 0.00038 0.00024 -0.00010 0.00047 -0.00030 -0.00054 -0.00011 -0.00037 -0.00060 -0.00018 -0.00034 -0.00058 -0.00015 -0.00334 -0.00368 -0.00313 -0.00348 -0.00299 -0.00334 2.65673 1.88283 2.36008 2.80649 2.80680 2.80076 2.92128 2.92143 2.09784 2.09069 2.91348 2.09216 2.09204 2.91480 2.09211 2.09192 2.08470 2.12266 2.12144 2.08914 2.88437 2.08293 2.10682 1.90302 1.96462 1.97923 1.97780 1.92088 1.90863 1.92990 1.90872 1.92797 1.86683 1.93453 1.91231 1.93297 1.89814 1.90552 1.87921 1.93570 1.93318 1.91188 1.90646 1.89511 1.88027 1.93500 1.89168 1.92888 1.92825 1.90441 1.87476 1.93104 1.94250 1.89261 1.90235 1.91717 1.87737 1.92097 1.90924 1.96995 1.85609 1.91290 1.89096 2.12603 1.94831 2.20872 0.04307 -3.08238 -1.01358 -3.13275 1.10036 2.99525 0.87609 -1.17399 1.01418 -1.10368 3.11782 -2.99393 1.17140 -0.89028 -1.55037 2.69950 0.59284 2.46508 0.43177 -1.67489 -0.94637 1.14853 -3.06415 1.15074 -3.03755 -0.96704 -3.08123 -0.98633 1.08418 0.94981 3.06973 -1.14178 -1.14725 0.97267 3.04435 3.08580 -1.07746 0.99422 0.97307 3.07059 -1.15525 -1.13026 0.96726 3.02461 3.10693 -1.07873 0.97862 -0.97730 1.16412 -3.06624 -3.11283 -0.97142 1.08141 1.12428 -3.01749 -0.96467 1.33715 -1.78737 -2.87973 0.27895 -0.83926 2.31942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.006830 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.166307e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 23 10 7 8 9 5 6 11 12 7 13 14 8 15 16 17 18 19 20 10 21 22 1.4058 0.9964 1.2489 1.485 1.4851 1.4821 1.5459 1.546 1.1101 1.1064 1.5418 1.1071 1.107 1.5425 1.1071 1.107 1.1032 1.1232 1.1226 1.1056 1.5263 1.1023 1.1149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 7 7 8 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 3 3 3 10 10 21 1 1 2 1 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 23 8 9 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 2 9 9 109.0369 112.5799 113.4177 113.3465 110.0584 109.3592 110.5741 109.3651 110.4604 106.9608 110.8338 109.57 110.7464 108.7596 109.1824 107.6712 110.9055 110.7591 109.5454 109.236 108.5816 107.7315 110.8744 108.4005 110.5265 110.4743 109.109 107.3946 110.649 111.3062 108.4468 108.9917 109.8382 107.5509 110.0421 109.3887 112.8867 106.3522 109.6203 108.3259 121.8076 111.6315 126.5533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 21 21 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 2 9 5 17 18 5 17 18 6 19 20 6 19 20 10 21 22 10 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 1 2 1 2 1 2.4499 -176.6065 -58.051 -179.4767 63.0735 171.5714 50.1457 -67.3041 58.0787 -63.2711 178.6102 -171.5075 67.1427 -50.976 -88.7452 154.7616 34.0728 141.2618 24.7685 -95.9202 -54.2327 65.7985 -175.5707 65.929 -174.0398 -55.409 -176.5452 -56.5139 62.1169 54.4255 175.8886 -65.414 -65.7326 55.7305 174.4278 176.8052 -61.7317 56.9656 55.7459 175.9444 -66.2108 -64.7679 55.4306 173.2754 178.0004 -61.8011 56.0437 -55.9777 66.7298 -175.6764 -178.331 -55.6236 61.9702 64.4359 -172.8567 -55.2629 76.804 -102.1977 -164.8166 16.1817 -47.9144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238327 0.000000 3.018328 3.265113 0.000000 5.508183 6.070388 2.924916 0.000000 4.359525 5.292013 2.478662 1.533757 0.000000 5.431152 5.423000 2.477634 1.533540 2.511439 0.000000 3.098370 4.205929 1.500785 2.531189 1.536474 2.930505 0.000000 4.467942 4.365036 1.500099 2.535605 2.934929 1.538215 2.483602 0.000000 2.375229 2.470761 1.494336 4.335362 3.813020 3.816237 2.463441 2.467719 0.000000 1.380947 1.204816 2.406748 5.251144 4.404250 4.798792 3.154558 3.677952 1.516041 0.000000 5.906993 6.636260 3.380671 1.106186 2.179276 2.179439 2.834461 2.839999 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13232 0.85944 0.95078 0.87269 1.15998 1.08363 1.22225 0.39642 0.29062 0.46001 1.13245 0.85923 0.97600 0.82261 1.11463 1.23700 1.06059 0.33034 0.40254 0.25888 1.15952 0.83075 0.83839 0.78297 0.87789 0.90651 1.18977 0.07796 0.05230 0.38182 1.17428 0.81428 0.72441 0.60634 0.88896 0.86640 0.90932 0.15365 0.07411 0.18858 1.17427 0.81423 0.72398 0.62049 0.86055 0.89346 0.91259 0.05574 0.15681 0.18554 1.17428 0.81423 0.72443 0.61858 0.88171 0.88018 0.90362 0.10799 0.11131 0.17619 1.17434 0.81419 0.73094 0.63639 0.92395 0.81269 0.89013 0.13207 0.08980 0.16973 1.17436 0.81421 0.73342 0.62815 0.83283 0.86224 0.92491 0.07303 0.14093 0.19236 1.17429 0.81415 0.73412 0.65820 0.81153 0.93019 0.91224 0.03397 0.16808 0.16934 1.17464 0.81387 0.81568 0.19893 0.83294 0.78642 0.82910 0.13215 0.09727 0.12416 0.51457 0.29322 0.51599 0.26914 0.51121 0.28124 0.51481 0.29007 0.51481 0.28929 0.51088 0.27933 0.50977 0.23713 0.51459 0.30476 0.51481 0.30388 0.51470 0.26726 0.50614 0.26485 0.50847 0.27301 0.47282 0.15050 -1.3532 -0.8572 -1.8557 2.4515 -60.1894 -58.1471 -63.6766 -5.9583 -3.2551 -4.2640 0.4817 2.5239 -3.0056 -5.9583 -3.2551 -4.2640 19.8988 -9.5697 1.1231 8.1013 -27.2862 -5.4049 -3.5392 -5.9550 1.4742 -12.1734 -1561.8427 -444.5945 -201.0308 -145.5977 -56.1711 -62.4379 -26.3191 -39.0045 -29.6750 -326.8918 -327.0465 -114.1494 -44.9661 -10.2204 -22.7795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320981 0.000000 3.054593 3.354480 0.000000 5.558247 6.152308 2.936716 0.000000 4.396665 5.424807 2.492809 1.545880 0.000000 5.442499 5.436509 2.490107 1.545952 2.533584 0.000000 3.192796 4.348502 1.485012 2.542105 1.541807 2.937157 0.000000 4.499994 4.365928 1.485139 2.543835 2.940958 1.542503 2.470741 0.000000 2.426494 2.481885 1.482061 4.366589 3.831877 3.829581 2.480154 2.479247 0.000000 1.405846 1.248897 2.465046 5.317540 4.482187 4.824641 3.250070 3.700315 1.526272 0.000000 5.992322 6.708791 3.361803 1.110109 2.181702 2.181841 2.829281 2.829537 4.626855 5.774047 0.000000 6.431478 7.006066 3.935616 1.106356 2.194499 2.193114 3.506351 3.507028 5.399078 6.240978 1.781271 0.000000 4.312925 5.189221 2.770270 2.182200 1.107118 2.818250 2.168131 3.357216 4.092263 4.415373 3.094881 2.506819 0.000000 4.899469 6.260175 3.441814 2.197213 1.107049 3.502957 2.173566 3.937613 4.641696 5.238216 2.501064 2.560425 1.787558 0.000000 6.460005 6.278811 3.440587 2.197469 3.503257 1.107089 3.936251 2.174900 4.641275 5.739618 2.503444 2.556511 3.839838 4.359898 0.000000 5.412316 5.195484 2.761388 2.181851 2.814559 1.106990 3.347131 2.166326 4.083693 4.771268 3.094893 2.507536 2.647075 3.838022 1.788173 0.000000 2.425016 4.070106 2.111076 3.503242 2.187285 3.929702 1.103223 3.409397 2.643505 2.925734 3.843216 4.351933 2.480548 2.528022 4.974618 4.153946 0.000000 3.781407 5.029476 2.153289 2.832855 2.184648 3.369094 1.123231 2.771045 2.818256 3.857197 2.662385 3.846369 3.093227 2.479461 4.182510 4.051379 1.794339 0.000000 4.998730 5.051361 2.162739 2.837281 3.380109 2.183251 2.784156 1.122599 2.827014 4.271279 2.666128 3.847720 4.065979 4.190885 2.476084 3.090032 3.776509 2.612245 0.000000 4.801454 4.102866 2.113530 3.501431 3.931309 2.181529 3.411761 1.105569 2.649881 3.730954 3.843627 4.346437 4.159636 4.975318 2.522294 2.468572 4.214295 3.769101 1.797507 0.000000 3.322636 2.597229 2.120430 4.836824 4.600570 3.984717 3.383211 2.510459 1.102293 2.119406 5.063634 5.854139 4.848871 5.497621 4.599410 4.234581 3.707966 3.633490 2.796706 2.241624 0.000000 2.611884 3.246783 2.173622 4.727617 4.132400 4.442759 2.621525 3.077997 1.114868 2.171445 4.758981 5.809593 4.600863 4.744121 5.208036 4.888143 2.687565 2.543673 3.046380 3.425201 1.797434 0.000000 0.996352 2.392455 3.893237 6.327112 5.110194 6.186274 4.058310 5.324591 3.290587 1.970504 6.849306 7.126027 4.853779 5.584477 7.219347 6.016231 3.222738 4.725042 5.911495 5.537025 4.066556 3.557475 0.000000 2.6435982 0.7481630 0.6487538 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= 125 125 125 125 125 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 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= 3741 NPrTT= 18777 LenC2= 3596 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.53D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.865843899012 -478.950969536133 -0.085125637122 -479.035913397750 -0.084943861616 -478.343340883755 0.692572513995 -479.033172679359 -0.689831795605 -479.114694889155 -0.081522209796 -479.116056239457 -0.001361350302 -479.116153213155 -0.000096973698 -479.116167289882 -0.000014076727 -479.116168402975 -0.000001113093 -479.116121021422 0.000047381553 -479.116121128507 -0.000000107085 -479.116121091989 0.000000036517 -479.116121186656 -0.000000094667 -479.116121189882 -0.000000003226 -479.116121189917 -0.000000000035 -479.116121189925 -0.000000000008 -479.116121190 17 4.770546039766e+02 -2.240982704027e+03 7.237970888918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32376715e-01 -3.37249443e-01 -7.30106993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001212629 -0.027015777 -0.015940397 0.026768048 0.038088936 0.054829291 -0.003060399 0.006022827 -0.018062398 -0.006155836 -0.002899079 0.001991954 0.000812119 -0.006413183 0.000524790 -0.002897698 0.005754678 0.003165356 0.007269785 -0.006333361 0.014865130 0.003332026 -0.000673038 0.013274065 -0.000207165 0.009164284 0.006020069 -0.014741312 -0.016403768 -0.043914621 0.000841170 0.000815356 -0.002593472 -0.000746457 -0.000213193 0.000568553 0.000775177 0.001781945 -0.001050977 -0.000009156 -0.001189696 -0.001899763 -0.001045065 0.001615024 -0.001153744 0.001700362 -0.000270347 -0.001831926 -0.005807750 0.004776857 -0.001983826 -0.001422525 0.004066109 -0.004882017 -0.000105151 -0.001020490 -0.005642757 -0.000159806 -0.003248940 -0.002169891 -0.001974842 -0.007825446 0.002627277 -0.002168351 -0.002173103 0.000334718 0.000215455 0.003593404 0.002924587 0.054829291 0.012036171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.123057527961 -479.123105665591 -0.000048137630 -479.123105649885 0.000000015705 -479.123106012186 -0.000000362300 -479.123106065819 -0.000000053633 -479.123106093326 -0.000000027507 -479.123106093936 -0.000000000610 -479.123106093953 -0.000000000017 -479.123106094 8 4.768007946608e+02 -2.231974674398e+03 7.194258559570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 O O O O O O O O O O O O O O O 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 -18.811450 -18.766684 -13.995208 -10.036097 -9.939224 -9.920161 -9.913272 -9.890555 -9.890451 -9.888899 -1.015694 -0.935676 -0.845722 -0.724526 -0.678922 -0.663995 -0.575509 -0.560832 -0.540924 -0.490891 -0.452294 -0.440501 -0.417955 -0.407594 -0.400247 -0.383614 -0.376573 -0.367259 -0.352374 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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0.51736 0.26350 0.51074 0.25708 0.50835 0.27784 0.47299 0.14773 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 O O N C C C C C C C H H H H H H H H H H H H H -0.422662 -0.227176 -0.089497 -0.398113 -0.391554 -0.385088 -0.371899 -0.374683 -0.395425 0.210776 0.188427 0.215203 0.206516 0.193435 0.193730 0.208455 0.252679 0.170199 0.172257 0.219148 0.232182 0.213814 0.379279 0.00000 -5.34305365e-01 -3.72110195e-01 -6.36740915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3581 -0.9458 -1.6184 2.3148 -60.5498 -59.3630 -63.0808 -6.2957 -2.7400 -4.4685 0.4481 1.6349 -2.0829 -6.2957 -2.7400 -4.4685 17.6064 -10.5724 2.4869 4.1535 -29.0141 -2.9133 -1.5921 -7.0997 1.3908 -13.8608 -1593.8919 -458.4571 -206.5103 -160.7938 -52.5155 -72.4462 -29.9401 -43.4833 -32.9403 -343.5767 -326.5554 -116.8371 -52.3704 -12.4137 -28.6207 0 -479.1231061 9.948E-9 3.152E-5 0.333126,1.2154834,-1.5486094,-4.680706,-2.0371422,-3.3222563 C01 [X(C7H13N1O2)] -0.5343054 -0.3721102 -0.6367409 @ -0.000001797 -0.000062432 -0.000013469 0.000039014 0.000007888 0.000004894 0.000045272 -0.000040809 0.000082258 -0.000021376 -0.000001318 0.000031878 0.000003593 0.000032994 -0.000003399 0.000030623 0.000008396 -0.000013796 -0.000013574 -0.000110922 -0.000040934 -0.000065420 0.000110832 -0.000007288 -0.000008429 0.000068985 -0.000036093 -0.000020608 0.000011674 -0.000026210 0.000000809 0.000011136 -0.000001328 0.000003746 0.000018124 0.000007322 -0.000004771 0.000013901 0.000011818 -0.000004181 0.000005154 0.000008194 0.000013963 0.000019708 -0.000004921 0.000008239 0.000008464 0.000002114 -0.000014139 0.000018570 0.000019805 -0.000020304 0.000017589 -0.000012375 0.000009415 -0.000017032 -0.000024769 0.000019613 -0.000022471 -0.000011449 -0.000006802 -0.000035989 0.000023394 0.000001201 -0.000052105 -0.000005130 0.000005913 -0.000010339 0.000009485 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000201097 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19128.inp" -scrdir="/scratch/" chk=000201097-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000060 0.052819 0.014375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.028830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.6249343777 126 292 126 39 39 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 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320981 0.000000 3.054593 3.354480 0.000000 5.558246 6.152308 2.936716 0.000000 4.396665 5.424808 2.492809 1.545879 0.000000 5.442499 5.436509 2.490108 1.545952 2.533583 0.000000 3.192796 4.348503 1.485013 2.542105 1.541807 2.937158 0.000000 4.499993 4.365928 1.485138 2.543835 2.940958 1.542503 2.470741 0.000000 2.426494 2.481884 1.482061 4.366590 3.831877 3.829581 2.480155 2.479247 0.000000 1.405845 1.248897 2.465045 5.317540 4.482187 4.824641 3.250069 3.700314 1.526272 0.000000 5.992321 6.708791 3.361803 1.110108 2.181701 2.181841 2.829281 2.829537 4.626855 5.774046 0.000000 6.431478 7.006067 3.935617 1.106357 2.194498 2.193114 3.506351 3.507028 5.399079 6.240978 1.781271 0.000000 4.312925 5.189221 2.770270 2.182201 1.107118 2.818251 2.168131 3.357216 4.092263 4.415372 3.094881 2.506819 0.000000 4.899468 6.260175 3.441814 2.197213 1.107050 3.502957 2.173566 3.937613 4.641697 5.238216 2.501064 2.560425 1.787558 0.000000 6.460004 6.278811 3.440587 2.197469 3.503256 1.107089 3.936251 2.174900 4.641276 5.739618 2.503444 2.556511 3.839838 4.359898 0.000000 5.412316 5.195485 2.761389 2.181852 2.814559 1.106991 3.347132 2.166327 4.083693 4.771268 3.094892 2.507537 2.647076 3.838022 1.788173 0.000000 2.425016 4.070106 2.111076 3.503241 2.187286 3.929702 1.103223 3.409396 2.643505 2.925734 3.843216 4.351933 2.480549 2.528022 4.974617 4.153947 0.000000 3.781406 5.029475 2.153289 2.832855 2.184648 3.369094 1.123231 2.771045 2.818256 3.857197 2.662385 3.846369 3.093227 2.479461 4.182510 4.051379 1.794339 0.000000 4.998729 5.051361 2.162739 2.837281 3.380109 2.183251 2.784157 1.122599 2.827014 4.271279 2.666128 3.847721 4.065979 4.190885 2.476084 3.090032 3.776510 2.612246 0.000000 4.801453 4.102866 2.113529 3.501431 3.931308 2.181528 3.411761 1.105569 2.649881 3.730954 3.843627 4.346437 4.159636 4.975318 2.522294 2.468572 4.214295 3.769101 1.797506 0.000000 3.322636 2.597229 2.120431 4.836824 4.600570 3.984717 3.383212 2.510459 1.102293 2.119407 5.063634 5.854139 4.848872 5.497622 4.599409 4.234581 3.707966 3.633491 2.796705 2.241624 0.000000 2.611884 3.246782 2.173622 4.727617 4.132400 4.442759 2.621525 3.077997 1.114868 2.171445 4.758980 5.809594 4.600863 4.744121 5.208036 4.888143 2.687565 2.543674 3.046380 3.425201 1.797435 0.000000 0.996352 2.392455 3.893237 6.327112 5.110194 6.186274 4.058310 5.324591 3.290587 1.970504 6.849306 7.126027 4.853778 5.584477 7.219347 6.016231 3.222737 4.725041 5.911495 5.537025 4.066556 3.557475 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/E:(2,3)(4,5)/CRV:7.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6435987 0.7481630 0.6487538 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= 3741 NPrTT= 18777 LenC2= 3596 LenP2D= 12809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.53D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.871618349924 -478.952707829877 -0.081089479953 -479.010723182881 -0.058015353003 -478.477222539470 0.533500643411 -479.072428156999 -0.595205617529 -479.117236607758 -0.044808450759 -479.122825647562 -0.005589039804 -479.123084134331 -0.000258486769 -479.123099525404 -0.000015391074 -479.123100940723 -0.000001415318 -479.123095782174 0.000005158549 -479.123095951455 -0.000000169281 -479.123095897660 0.000000053794 -479.123095975208 -0.000000077548 -479.123095982617 -0.000000007408 -479.123095982729 -0.000000000113 -479.123095982755 -0.000000000025 -479.123095983 17 4.768008808069e+02 -2.231974940301e+03 7.194260291335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33088209. 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= 8001 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= 4.71D-15 1.39D-09 XBig12= 9.24D+01 3.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 1.46D+01 1.13D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 5.84D-02 4.91D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 2.55D-05 4.41D-04. 33 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 1.26D-09 3.19D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 5.70D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.655 -0.241 87.164 -2.964 0.998 71.726 142.924 -6.587 149.997 -12.347 11.231 124.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT704.100S Sat Nov 4 09:27:58 2017 -18.81144 -18.76668 -13.99520 -10.03609 -9.93922 -9.92016 -9.91327 -9.89056 -9.89045 -9.88890 -1.01569 -0.93567 -0.84572 -0.72453 -0.67892 -0.66400 -0.57551 -0.56083 -0.54092 -0.49089 -0.45229 -0.44050 -0.41795 -0.40759 -0.40025 -0.38361 -0.37657 -0.36726 -0.35237 -0.34556 -0.33625 -0.32324 -0.30131 -0.28206 -0.27906 -0.27317 -0.26811 -0.23404 -0.16699 -0.05400 0.03672 0.08934 0.09490 0.10073 0.10383 0.11811 0.12243 0.12802 0.13463 0.14142 0.15813 0.16741 0.17975 0.18327 0.19081 0.19557 0.20162 0.20836 0.21547 0.21611 0.23503 0.24733 0.25081 0.28251 0.29578 0.30925 0.31442 0.31642 0.33450 0.34776 0.35231 0.37051 0.38144 0.40119 0.41719 0.43182 0.45641 0.45738 0.47950 0.48925 0.49662 0.51046 0.53752 0.59263 0.59556 0.62194 0.70589 0.72119 0.75877 0.77475 0.81402 0.82679 0.84886 0.87313 0.88957 0.90447 0.95016 0.95757 0.97793 0.98871 1.02358 1.04627 1.09960 1.10810 1.12092 1.14121 1.16578 1.19068 1.20140 1.26034 1.28777 1.37322 1.45135 1.51709 1.59542 1.65758 22.38154 22.49268 22.58122 22.58469 22.62471 22.67064 22.67466 31.53457 41.44327 41.51854 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 O O N C C C C C C C H H H H H H H H H H H H H -0.422709 -0.227235 -0.089448 -0.398150 -0.391633 -0.385064 -0.371820 -0.374818 -0.395471 0.210948 0.188451 0.215212 0.206537 0.193446 0.193742 0.208468 0.252639 0.170192 0.172274 0.219142 0.232179 0.213846 0.379273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.043436 -0.227235 -0.089448 0.005513 0.008349 0.017146 0.051012 0.016599 0.050553 0.210948 0.00000 -6.02516253e-01 4.27171184e-01 5.32676223e-01 1.01655362e+02 -2.40915106e-01 8.71638788e+01 -2.96397989e+00 9.97752057e-01 7.17259206e+01 -17.0691 -0.0010 -0.0004 0.0004 4.9681 15.4306 39.7044 49.3872 92.3767 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 39.5023 49.2729 92.2305 177.4342 235.2596 288.3993 294.4471 371.3499 378.4744 414.8139 449.6972 506.9023 558.6382 611.9420 689.6348 765.0248 804.5503 825.7187 852.8211 857.5855 903.2784 953.2682 963.4569 996.3236 1043.4800 1054.8639 1095.2610 1107.4445 1126.6063 1150.5849 1158.0612 1192.0726 1256.5685 1261.2801 1273.4154 1293.3655 1316.1573 1328.4186 1336.3290 1341.7941 1351.8870 1368.9575 1383.7101 1449.9406 1451.5200 1460.4968 1466.6702 1470.4027 1481.5827 1670.5795 2823.8616 2834.1522 2907.1476 2966.8644 2988.0221 2988.3430 3029.3401 3035.5186 3048.1537 3056.2535 3060.9252 3080.9743 3500.4748 5.8462 4.5790 3.7984 3.1136 1.8893 2.5551 3.6967 3.0178 1.7439 2.7692 2.6714 2.0496 2.6520 1.3737 2.8735 4.1685 1.4777 4.7951 2.5118 1.5335 2.4092 1.7028 1.4845 2.5402 2.1933 1.8282 1.9071 1.7576 2.4407 1.3364 2.1664 1.2919 1.5216 1.3216 1.3602 1.3094 1.7187 1.3400 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