Gaussian 09 GINC-KIMIK2029 CBGUSER 000241008 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.18939999999992 0 1 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24403.inp" -scrdir="/scratch/" chk=000241008.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 000241008 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 3 7 5 7 4 6 14 5 15 16 17 18 19 20 21 8 9 10 11 22 12 23 13 24 13 25 26 1.8424 1.7968 1.4664 1.275 1.5242 1.5157 1.1156 1.5366 1.109 1.1106 1.1176 1.1163 1.0994 1.0984 1.0994 1.4763 1.4041 1.4034 1.3971 1.09 1.3975 1.0904 1.3988 1.0887 1.3987 1.0888 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 5 1 1 1 4 4 6 3 3 3 5 5 15 2 2 2 4 4 17 3 3 3 19 19 20 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 4 6 14 6 14 14 5 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 2 8 8 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 102.3827 123.6397 108.4077 105.8188 107.7778 113.3498 110.6164 110.5867 112.2061 109.7532 110.5125 109.2477 109.8349 105.0331 116.1633 105.9952 107.836 109.5779 110.7097 105.9928 112.0229 111.2115 112.5348 106.8633 106.8696 106.9997 126.503 109.5817 123.9074 119.653 120.0945 120.2515 119.7017 119.8725 120.4245 119.5973 120.3556 120.047 120.1433 119.8251 120.0314 120.2445 119.7653 119.9902 120.0601 119.9696 119.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 3 3 7 7 7 5 5 1 1 1 6 6 6 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 1 1 2 2 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 7 7 5 5 5 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 14 2 8 4 17 18 1 8 5 15 16 5 15 16 5 15 16 19 20 21 19 20 21 19 20 21 2 17 18 2 17 18 2 17 18 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 37.0089 158.9098 -82.7544 -7.7758 173.218 -22.9385 -144.8899 101.9489 0.3579 179.2297 -62.6283 175.7092 60.3302 -179.796 58.5415 -56.8374 55.3419 -66.3206 178.3005 58.9513 178.466 -61.4961 177.6234 -62.8619 57.176 -57.4985 62.0162 -177.9459 57.4432 177.481 -65.9625 179.3943 -60.5679 55.9887 -65.8966 54.1412 170.6978 121.3217 -58.3263 -57.7157 122.6362 -179.195 1.2196 0.4525 -179.133 179.3083 -0.8465 -0.3376 179.5076 -0.221 179.928 179.3621 -0.4889 -0.0087 -179.9914 -179.8543 0.163 -0.1234 179.9813 179.7272 -0.168 0.2392 -179.8655 -179.7781 0.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 149 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5455 LenP2D= 18136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.73D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00471 0.00558 0.00729 0.01617 0.01918 0.02053 0.02073 0.02095 0.02104 0.02112 0.02113 0.02115 0.02232 0.03268 0.03632 0.03995 0.04186 0.04726 0.05098 0.05620 0.05781 0.05893 0.07934 0.08348 0.09600 0.12167 0.12787 0.14075 0.15630 0.15844 0.15985 0.16000 0.16003 0.16006 0.16057 0.16111 0.17294 0.18527 0.20362 0.21996 0.22003 0.23051 0.23662 0.24606 0.25197 0.27542 0.28512 0.29546 0.30937 0.31871 0.32006 0.32090 0.32558 0.32700 0.33750 0.33806 0.33917 0.34813 0.34842 0.34956 0.34963 0.35006 0.35376 0.36590 0.41644 0.41906 0.45083 0.45710 0.45982 0.47650 0.71634 RFO step: Lambda=-4.90707242D-08. 1 2 0.00033530 0.00000007 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.61983 3.56529 2.78319 2.44913 2.90527 2.90120 2.08833 2.91965 2.09504 2.09186 2.09070 2.09851 2.08769 2.09146 2.08749 2.82565 2.68916 2.68285 2.66173 2.06756 2.66887 2.07015 2.67640 2.07084 2.67068 2.07042 2.07090 1.73602 2.18413 1.91169 1.86870 1.84652 1.97990 1.92297 1.92846 1.97138 1.89855 1.90171 1.89264 1.92227 1.87470 2.03548 1.86506 1.87262 1.91441 1.91697 1.84982 1.94733 1.91686 1.93373 1.88550 1.88803 1.89078 2.20100 1.98292 2.09914 2.07049 2.13762 2.07507 2.10359 2.06025 2.11934 2.10245 2.09429 2.08633 2.09885 2.09018 2.09416 2.09953 2.08836 2.09529 2.08687 2.09848 2.09783 0.64870 2.80239 -1.42359 -0.13042 3.02869 -0.36589 -2.51392 1.79158 -0.01492 3.10809 -1.10399 3.07691 1.03821 3.09258 0.99029 -1.04841 0.92031 -1.18197 3.06251 0.98901 3.07925 -1.11576 3.10001 -1.09293 0.99524 -1.01388 1.07636 -3.11865 0.98341 3.10568 -1.15108 3.08906 -1.07185 0.95457 -1.14730 0.97498 3.00140 2.90605 -0.23706 -0.21916 2.92092 -3.14069 0.00438 0.00237 -3.13575 3.13865 -0.01952 -0.00446 3.12055 0.00143 3.14004 3.13944 -0.00514 0.00277 3.13894 -3.12232 0.01385 -0.00317 3.13987 3.14142 0.00127 0.00108 3.14123 -3.13507 0.00507 0.00000 -0.00005 0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00008 0.00008 0.00005 0.00006 0.00004 0.00007 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00008 -0.00002 0.00008 -0.00003 -0.00007 0.00004 0.00001 0.00001 -0.00010 -0.00001 -0.00004 0.00002 0.00013 0.00005 -0.00003 0.00006 -0.00008 -0.00001 0.00002 -0.00004 -0.00006 -0.00004 0.00006 0.00005 0.00004 0.00007 -0.00007 0.00000 0.00009 -0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00004 0.00007 -0.00005 -0.00019 0.00012 0.00022 0.00019 -0.00006 0.00009 -0.00006 0.00006 -0.00003 -0.00010 0.00002 -0.00007 -0.00009 0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00012 -0.00015 -0.00019 -0.00026 -0.00030 -0.00005 -0.00012 -0.00015 0.00032 0.00059 0.00019 0.00046 0.00003 0.00010 -0.00023 -0.00016 -0.00003 0.00005 0.00024 0.00032 0.00006 0.00006 -0.00001 -0.00001 -0.00008 -0.00015 -0.00016 -0.00023 0.00010 -0.00001 0.00009 -0.00001 -0.00008 0.00002 -0.00002 0.00008 -0.00014 -0.00033 0.00015 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00006 -0.00008 -0.00004 0.00008 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00006 0.00000 0.00001 0.00004 -0.00008 0.00002 0.00001 0.00007 -0.00002 -0.00004 -0.00003 0.00006 0.00009 -0.00009 -0.00002 0.00000 -0.00004 0.00005 -0.00005 -0.00011 0.00004 0.00007 0.00000 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00010 0.00001 0.00007 -0.00014 0.00006 -0.00003 0.00013 -0.00010 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00003 0.00043 0.00038 0.00046 -0.00030 -0.00021 0.00011 0.00003 0.00008 0.00009 0.00002 0.00007 0.00018 0.00010 0.00015 0.00007 0.00007 0.00005 0.00010 0.00010 0.00008 0.00000 0.00000 -0.00002 -0.00034 -0.00033 -0.00028 -0.00020 -0.00020 -0.00014 -0.00026 -0.00025 -0.00020 -0.00041 -0.00054 -0.00050 -0.00063 -0.00007 -0.00003 0.00005 0.00009 0.00005 0.00011 -0.00007 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00006 0.00012 0.00000 0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00011 -0.00006 -0.00024 0.00020 0.00008 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00014 -0.00008 -0.00001 0.00008 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00016 0.00000 0.00009 0.00003 -0.00009 0.00000 -0.00002 0.00007 -0.00001 -0.00011 -0.00006 0.00002 0.00009 0.00010 -0.00008 -0.00005 -0.00004 0.00006 0.00001 0.00001 -0.00010 -0.00004 0.00005 0.00004 0.00005 0.00017 -0.00018 0.00001 0.00017 -0.00022 0.00005 -0.00003 0.00014 -0.00011 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00010 0.00005 0.00009 0.00002 -0.00022 0.00055 0.00060 0.00065 -0.00036 -0.00012 0.00005 0.00009 0.00005 0.00000 0.00004 -0.00001 0.00009 0.00013 0.00008 0.00007 0.00007 0.00004 0.00008 0.00008 0.00005 -0.00001 -0.00001 -0.00003 -0.00038 -0.00045 -0.00043 -0.00039 -0.00046 -0.00044 -0.00030 -0.00037 -0.00035 -0.00009 0.00005 -0.00031 -0.00017 -0.00004 0.00007 -0.00018 -0.00007 0.00002 0.00016 0.00017 0.00031 0.00005 0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00017 -0.00016 0.00009 0.00002 0.00009 0.00001 -0.00010 -0.00003 -0.00010 -0.00003 3.61977 3.56504 2.78338 2.44920 2.90532 2.90127 2.08831 2.91962 2.09503 2.09184 2.09071 2.09848 2.08767 2.09146 2.08748 2.82579 2.68907 2.68283 2.66181 2.06755 2.66886 2.07017 2.67638 2.07084 2.67073 2.07042 2.07091 1.73601 2.18396 1.91169 1.86878 1.84655 1.97981 1.92297 1.92844 1.97145 1.89853 1.90161 1.89258 1.92229 1.87479 2.03558 1.86498 1.87257 1.91437 1.91703 1.84983 1.94734 1.91677 1.93369 1.88554 1.88807 1.89083 2.20116 1.98274 2.09915 2.07066 2.13740 2.07512 2.10356 2.06039 2.11923 2.10245 2.09427 2.08635 2.09885 2.09016 2.09417 2.09952 2.08837 2.09529 2.08687 2.09848 2.09784 0.64881 2.80244 -1.42350 -0.13040 3.02847 -0.36534 -2.51332 1.79222 -0.01529 3.10797 -1.10394 3.07700 1.03825 3.09257 0.99033 -1.04841 0.92040 -1.18184 3.06260 0.98908 3.07933 -1.11572 3.10009 -1.09285 0.99529 -1.01389 1.07635 -3.11869 0.98303 3.10524 -1.15151 3.08867 -1.07231 0.95413 -1.14760 0.97461 3.00105 2.90596 -0.23701 -0.21947 2.92075 -3.14073 0.00444 0.00220 -3.13582 3.13868 -0.01935 -0.00430 3.12086 0.00148 3.14009 3.13937 -0.00520 0.00274 3.13892 -3.12249 0.01369 -0.00308 3.13988 3.14150 0.00128 0.00098 3.14120 -3.13518 0.00504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.000951 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.197762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 3 7 5 7 4 6 14 5 15 16 17 18 19 20 21 8 9 10 11 22 12 23 13 24 13 25 26 1.9155 1.8867 1.4728 1.296 1.5374 1.5352 1.1051 1.545 1.1086 1.107 1.1064 1.1105 1.1048 1.1068 1.1047 1.4953 1.423 1.4197 1.4085 1.0941 1.4123 1.0955 1.4163 1.0958 1.4133 1.0956 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 5 1 1 1 4 4 6 3 3 3 5 5 15 2 2 2 4 4 17 3 3 3 19 19 20 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 4 6 14 6 14 14 5 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 2 8 8 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 99.4665 125.1412 109.5318 107.0683 105.7978 113.4398 110.1782 110.4924 112.9517 108.7786 108.9602 108.4405 110.1378 107.4125 116.6246 106.8599 107.2932 109.6879 109.8343 105.9866 111.5737 109.8281 110.7943 108.031 108.1761 108.3337 126.1079 113.6129 120.2716 118.6306 122.4764 118.893 120.5269 118.0436 121.4292 120.4615 119.9939 119.5379 120.255 119.7583 119.9865 120.2941 119.654 120.0511 119.569 120.234 120.197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 3 3 7 7 7 5 5 1 1 1 6 6 6 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 1 1 2 2 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 7 7 5 5 5 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 14 2 8 4 17 18 1 8 5 15 16 5 15 16 5 15 16 19 20 21 19 20 21 19 20 21 2 17 18 2 17 18 2 17 18 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 37.168 160.5651 -81.5655 -7.4723 173.531 -20.9638 -144.0367 102.6498 -0.855 178.0805 -63.254 176.294 59.485 177.1917 56.7397 -60.0694 52.7301 -67.7219 175.469 56.6663 176.4282 -63.9284 177.6176 -62.6205 57.0229 -58.091 61.6708 -178.6857 56.345 177.9426 -65.9521 176.9899 -61.4125 54.6929 -65.7353 55.8623 171.9676 166.5046 -13.5824 -12.5568 167.3561 -179.9481 0.2508 0.1358 -179.6654 179.8316 -1.1182 -0.2557 178.7945 0.0822 179.9109 179.8765 -0.2947 0.1585 179.8482 -178.896 0.7936 -0.1818 179.9011 179.9899 0.0727 0.062 179.9791 -179.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753093 0.000000 1.842367 3.055852 0.000000 2.736985 2.549252 1.524222 0.000000 3.164103 1.466435 2.540619 1.536597 0.000000 2.685917 4.475482 1.515713 2.540074 3.903920 0.000000 1.796767 1.274999 2.835915 2.908013 2.418175 4.117810 0.000000 2.680675 2.430087 4.166781 4.362436 3.802218 5.306603 1.476339 0.000000 3.767340 3.088170 5.200709 5.109736 4.483363 6.268483 2.490415 1.404088 0.000000 3.149964 3.512768 4.743834 5.287901 4.793691 5.798319 2.495377 1.403397 2.434428 0.000000 4.883502 4.424193 6.464311 6.485024 5.850939 7.467992 3.771282 2.422212 1.397058 2.803352 0.000000 4.427320 4.728256 6.104805 6.625808 6.090469 7.080575 3.774064 2.420754 2.801031 1.397548 2.423496 0.000000 5.153192 5.097657 6.848533 7.138096 6.537084 7.822619 4.271510 2.795234 2.423071 2.424615 1.398847 1.398717 0.000000 2.427761 3.331765 1.115612 2.182963 2.768316 2.175117 3.214705 4.499887 5.684725 4.857279 6.902491 6.241943 7.139826 0.000000 3.733479 3.475785 2.166993 1.109044 2.171329 2.785472 3.980703 5.447424 6.183976 6.340410 7.567760 7.695685 8.231866 2.560659 0.000000 2.926358 2.873066 2.177867 1.110619 2.180074 2.784920 3.109038 4.423024 4.922073 5.499756 6.285478 6.745764 7.081106 3.108418 1.761368 0.000000 4.128918 2.074291 3.500738 2.181986 1.117602 4.715850 3.209462 4.450962 4.843628 5.583504 6.201460 6.791971 7.056461 3.805294 2.510952 2.479126 0.000000 3.681782 2.097456 2.858045 2.195541 1.116290 4.258452 3.007744 4.324652 5.167636 5.087108 6.469528 6.404984 7.001644 2.630982 2.497901 3.108466 1.783981 0.000000 2.867598 5.098965 2.180797 3.501238 4.717108 1.099432 4.531363 5.540243 6.603458 5.778739 7.686509 6.994991 7.858062 2.523724 3.806774 3.791086 5.630165 4.966035 0.000000 3.695084 5.106118 2.169951 2.834815 4.252503 1.098426 4.960977 6.248218 7.203290 6.770856 8.450992 8.088001 8.842318 2.539807 2.630155 3.176464 4.950254 4.467474 1.765202 0.000000 2.899208 4.714610 2.187113 2.811856 4.244397 1.099442 4.302318 5.394023 6.160407 6.019035 7.335977 7.219226 7.803634 3.109266 3.133722 2.602359 4.911031 4.831091 1.766090 1.766768 0.000000 4.039771 2.955315 5.222512 4.835239 4.202179 6.269217 2.698738 2.164301 1.090022 3.420280 2.163849 3.890997 3.413373 5.823341 5.852851 4.490382 4.336239 5.027637 6.765358 7.129981 6.057179 0.000000 2.962532 3.712225 4.390861 5.172578 4.781567 5.412485 2.715698 2.169156 3.424054 1.090416 3.893760 2.160606 3.412357 4.301998 6.151460 5.561297 5.710017 4.890722 5.262354 6.339625 5.803897 4.322445 0.000000 5.788902 5.160285 7.316756 7.196404 6.546351 8.284951 4.644839 3.409204 2.156393 3.892066 1.088718 3.410077 2.160203 7.825555 8.256070 6.882359 6.748165 7.232287 8.563031 9.253200 8.057202 2.490543 4.982470 0.000000 5.095296 5.619875 6.745828 7.421384 6.924498 7.656568 4.649295 3.407681 3.889810 2.156248 3.409881 1.088783 2.159700 6.768221 8.464215 7.618190 7.693448 7.130124 7.434869 8.657547 7.867626 4.979767 2.484056 4.308891 0.000000 6.190352 6.167649 7.913912 8.222634 7.614410 8.847334 5.360183 3.883919 3.408801 3.410034 2.159519 2.159408 1.088687 8.195687 9.318023 8.141039 8.105970 8.066417 8.835015 9.881785 8.803220 4.312244 4.309608 2.487568 2.486800 0.000000 1.7054723 0.4015290 0.3554179 -9.91376 -9.90703 -9.90333 -9.90298 -9.90261 -9.90206 -9.90183 -9.89402 -7.68271 -5.70517 -5.70004 -5.69283 -0.86194 -0.78419 -0.75757 -0.71836 -0.67872 -0.67176 -0.64842 -0.59144 -0.56752 -0.54645 -0.52741 -0.48812 -0.45361 -0.43298 -0.42060 -0.40657 -0.40581 -0.39950 -0.38662 -0.37544 -0.36471 -0.34813 -0.33997 -0.32872 -0.32236 -0.31508 -0.30488 -0.30332 -0.28410 -0.27215 -0.22788 -0.22380 -0.19690 -0.19077 -0.05275 -0.03408 -0.00973 0.02500 0.05945 0.08357 0.10025 0.10182 0.11027 0.11204 0.12714 0.13556 0.13604 0.14518 0.14752 0.16231 0.16472 0.16814 0.17838 0.19688 0.19836 0.20818 0.21325 0.21737 0.22252 0.24034 0.24937 0.27210 0.27248 0.27722 0.28842 0.28998 0.30782 0.31080 0.32545 0.33063 0.34007 0.34427 0.35510 0.36212 0.37822 0.37928 0.39335 0.39676 0.40028 0.40567 0.41877 0.42456 0.43641 0.43948 0.44712 0.46499 0.47383 0.48647 0.49626 0.51424 0.54084 0.57693 0.58858 0.59348 0.63081 0.63689 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07849 -13.98615 -9.95777 -9.93733 -9.92888 -9.91376 -9.90703 -9.90333 -9.90298 -9.90261 -9.90206 -9.90183 -9.89402 -7.68271 -5.70517 -5.70004 -5.69283 -0.86194 -0.78419 -0.75757 -0.71836 -0.67872 -0.67176 -0.64842 -0.59144 -0.56752 -0.54645 -0.52741 -0.48812 -0.45361 -0.43298 -0.42060 -0.40657 -0.40581 -0.39950 -0.38662 -0.37544 -0.36471 -0.34813 -0.33997 -0.32872 -0.32236 -0.31508 -0.30488 -0.30332 -0.28410 -0.27215 -0.22788 -0.22380 -0.19690 -0.19077 -0.05275 -0.03408 -0.00973 0.02500 0.05945 0.08357 0.10025 0.10182 0.11027 0.11204 0.12714 0.13556 0.13604 0.14518 0.14752 0.16231 0.16472 0.16814 0.17838 0.19688 0.19836 0.20818 0.21325 0.21737 0.22252 0.24034 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22733 0.97799 1.00739 1.07566 0.84787 1.79119 1.79881 1.80672 0.21188 0.21069 0.20973 0.60962 0.70630 0.80398 0.33381 0.60545 0.83322 1.15967 0.83041 0.87984 0.70243 0.99278 1.04186 0.91158 0.02659 0.13380 0.24101 1.17433 0.81413 0.71705 0.68653 0.80331 0.89115 0.92421 0.07867 0.07267 0.23623 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0.51928 0.24828 1.9488 0.3407 -0.1305 1.9827 -66.5779 -85.4070 -85.0834 -2.3780 2.3705 5.8775 12.4449 -6.3843 -6.0606 -2.3780 2.3705 5.8775 -51.0095 -19.9157 12.5957 -16.9186 -4.3366 -0.0791 -13.3202 -7.9693 2.2207 -11.9349 -3073.5533 -720.5575 -296.8423 -42.2078 60.8601 -28.5983 42.6962 26.0073 29.6732 -648.3628 -612.8490 -165.0381 33.9970 5.0016 -4.3186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849755 0.000000 1.915534 3.088245 0.000000 2.828789 2.568206 1.537404 0.000000 3.271325 1.472798 2.569669 1.545012 0.000000 2.784348 4.546064 1.535250 2.568733 3.946764 0.000000 1.886669 1.296022 2.901308 2.961748 2.458896 4.234592 0.000000 2.838195 2.422663 4.293624 4.437825 3.823952 5.514946 1.495269 0.000000 4.165253 2.845208 5.407940 5.228743 4.303648 6.709771 2.509983 1.423040 0.000000 3.078597 3.711705 4.861253 5.365109 5.008062 5.857383 2.555602 1.419701 2.448040 0.000000 5.278540 4.250112 6.702343 6.613060 5.710293 7.944536 3.811841 2.458702 1.408525 2.824611 0.000000 4.474763 4.874709 6.273134 6.724074 6.260548 7.242737 3.844425 2.458276 2.823409 1.412306 2.445127 0.000000 5.410264 5.096291 7.076424 7.264634 6.560621 8.181911 4.339650 2.844946 2.449502 2.450633 1.416290 1.413263 0.000000 2.458272 3.312837 1.105095 2.181041 2.769213 2.183146 3.224534 4.565449 5.661354 5.104966 6.938262 6.496245 7.302205 0.000000 3.816741 3.483814 2.165657 1.108647 2.167900 2.781913 4.027122 5.511980 6.246415 6.449207 7.644913 7.814260 8.342081 2.555384 0.000000 2.979036 2.894320 2.166768 1.106965 2.188620 2.810235 3.147040 4.488273 5.223045 5.392772 6.559078 6.697131 7.204522 3.086661 1.785768 0.000000 4.226942 2.082866 3.517578 2.182387 1.106353 4.745959 3.242002 4.446588 4.634233 5.743267 6.009388 6.902390 7.021185 3.797482 2.507691 2.496962 0.000000 3.778091 2.091567 2.871790 2.187353 1.110481 4.270044 3.039136 4.338982 4.812178 5.461460 6.180528 6.701116 7.012848 2.628008 2.468113 3.102370 1.770289 0.000000 2.934207 5.166188 2.196534 3.529698 4.761465 1.104756 4.640621 5.762478 7.070109 5.851979 8.210492 7.192423 8.269842 2.534551 3.808273 3.809357 5.661774 4.983721 0.000000 3.789184 5.137024 2.175911 2.843313 4.254981 1.106754 5.048901 6.418344 7.542734 6.862410 8.832111 8.262429 9.155392 2.532061 2.603729 3.208374 4.941814 4.426418 1.789501 0.000000 2.992621 4.786471 2.186641 2.813669 4.270905 1.104653 4.423996 5.619882 6.769167 5.948739 7.966443 7.285372 8.197254 3.103454 3.106389 2.602987 4.924692 4.828136 1.789443 1.792843 0.000000 4.514546 2.484682 5.415005 4.943474 3.820561 6.787343 2.676467 2.164737 1.094103 3.429309 2.188189 3.917263 3.450038 5.665135 5.869788 4.951348 3.929930 4.335113 7.295150 7.507800 6.852412 0.000000 2.589321 4.058232 4.444713 5.234768 5.152025 5.248783 2.787896 2.184166 3.444510 1.095477 3.919941 2.172594 3.439019 4.673205 6.283925 5.303688 6.015131 5.561358 5.076380 6.287165 5.380558 4.335796 0.000000 6.267066 4.898944 7.579575 7.334481 6.308091 8.863331 4.681168 3.449183 2.171873 3.920447 1.095839 3.439220 2.181314 7.808609 8.320993 7.258964 6.448727 6.760912 9.195182 9.708767 8.867014 2.523018 5.015771 0.000000 5.032249 5.840569 6.893584 7.510336 7.174687 7.719212 4.726722 3.447494 3.919013 2.173965 3.439923 1.095617 2.179101 7.097592 8.594480 7.479207 7.878021 7.588894 7.526324 8.770172 7.755452 5.012818 2.494480 4.347442 0.000000 6.462148 6.167343 8.159716 8.356758 7.636051 9.237391 5.435466 3.940818 3.442551 3.443823 2.183999 2.180876 1.095872 8.375698 9.434603 8.273764 8.061686 8.074320 9.287492 10.225267 9.231760 4.359305 4.342961 2.515794 2.513119 0.000000 1.7082157 0.3924824 0.3251297 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5886 NPrTT= 29231 LenC2= 5431 LenP2D= 17966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.52D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -878.770732112408 -878.759351796546 0.011380315862 -878.911285408296 -0.151933611750 -878.570806291812 0.340479116484 -879.000447792643 -0.429641500831 -879.024437195710 -0.023989403067 -879.024653130144 -0.000215934435 -879.024688226024 -0.000035095879 -879.024703013675 -0.000014787651 -879.024787902574 -0.000084888899 -879.024787851741 0.000000050832 -879.024788074545 -0.000000222803 -879.024788140360 -0.000000065815 -879.024788180636 -0.000000040276 -879.024788181370 -0.000000000734 -879.024788181431 -0.000000000060 -879.024788181444 -0.000000000013 -879.024788181 17 8.760267148945e+02 -3.767020449453e+03 1.160114703654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.66725736e-01 1.34028540e-01 -5.13407302e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009811299 0.034591824 -0.011592899 -0.001633265 -0.024763328 0.010697812 0.011745966 -0.002845280 0.007832685 0.009106008 -0.008648255 -0.002068509 0.003729944 -0.014645229 0.001659829 0.009973804 0.008069545 -0.004318898 -0.004105554 0.005321086 0.000057614 0.003419776 -0.007071483 0.001209484 0.002017344 -0.006996289 -0.002146739 0.002278939 0.006258149 0.002775441 -0.005160245 -0.006589688 -0.005713226 -0.004107745 0.007681902 0.005257769 -0.010544085 0.002150128 -0.000848018 -0.000150166 -0.002280841 -0.006074124 -0.000367256 0.000498450 0.002753798 -0.002265393 0.003299978 0.001350479 0.000805845 0.006202614 0.002515686 -0.001034816 0.000031570 -0.003968709 -0.001613378 0.003838395 0.001512273 0.005131957 -0.002068643 0.002594411 -0.002922020 -0.002949976 -0.002772129 0.002508976 -0.002082122 -0.000933613 0.002782246 0.001348144 0.001140702 -0.002774361 -0.002709937 -0.002882789 -0.002165540 0.003427587 0.002487376 -0.004845682 0.000931699 -0.000525708 0.034591824 0.006968074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.036976074170 -879.037051361491 -0.000075287321 -879.037051062802 0.000000298689 -879.037298639549 -0.000247576747 -879.037298210746 0.000000428803 -879.037298855305 -0.000000644558 -879.037298960345 -0.000000105040 -879.037299013466 -0.000000053121 -879.037299014237 -0.000000000771 -879.037299014408 -0.000000000171 -879.037299014411 -0.000000000004 -879.037299014 11 8.753879253900e+02 -3.736698109791e+03 1.145385364212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.079925 -13.992198 -9.967881 -9.942131 -9.931831 -9.919423 -9.909101 -9.907616 -9.906361 -9.905981 -9.905028 -9.901734 -9.898036 -7.681168 -5.703694 -5.699541 -5.691270 -0.851837 -0.775709 -0.745959 -0.709023 -0.674008 -0.666814 -0.641033 -0.592766 -0.561875 -0.540818 -0.523564 -0.484393 -0.450828 -0.427474 -0.419920 -0.404004 -0.401970 -0.389607 -0.385463 -0.371261 -0.366185 -0.344464 -0.342606 -0.333597 -0.321805 -0.311904 -0.303983 -0.298438 -0.285797 -0.275320 -0.225642 -0.216304 -0.197986 -0.196015 -0.070608 -0.035536 0.000195 0.010172 0.025365 0.082645 0.096279 0.102438 0.110603 0.114039 0.127725 0.132704 0.134129 0.143701 0.145127 0.164974 0.168429 0.173520 0.175784 0.190590 0.192560 0.207037 0.213304 0.217477 0.223528 0.241660 0.252724 0.265856 0.272760 0.276704 0.281655 0.290406 0.300416 0.314808 0.320493 0.333417 0.334771 0.349669 0.354334 0.357873 0.375513 0.383480 0.389789 0.391152 0.396866 0.405517 0.408642 0.421133 0.423104 0.429590 0.433560 0.457021 0.467839 0.480464 0.497803 0.511459 0.533868 0.565673 0.576456 0.599001 0.617814 0.627742 0.637466 0.655300 0.665659 0.682351 0.709295 0.732466 0.754659 0.815172 0.827340 0.896855 0.905089 0.915776 0.937237 0.945331 0.962932 0.979312 1.001125 1.022862 1.043297 1.065340 1.073102 1.085856 1.097161 1.132925 1.147712 1.179706 1.206739 1.211346 1.241684 1.288458 1.331368 1.357956 1.482856 1.513791 5.146566 5.182900 5.334491 7.471582 22.296759 22.479743 22.516669 22.557402 22.579035 22.609655 22.626320 22.644237 22.684721 22.693252 22.778226 31.552966 191.729706 121.095983 22.045620 15.955772 15.959168 15.958155 15.954210 15.957314 15.956190 15.954573 15.955714 15.955850 15.954511 15.956753 18.392442 17.453138 17.459927 17.471665 1.872261 1.498342 1.534532 1.658245 1.599843 1.680213 1.776185 1.651162 1.496688 1.500206 1.459299 1.200223 1.154104 1.343797 1.315147 1.110935 1.125180 1.369781 1.360595 1.185780 1.278964 1.136543 1.324146 1.192604 1.242077 1.220952 1.474112 1.384017 1.201074 1.685415 1.141873 1.312175 1.897383 1.873124 1.575553 1.390032 1.880231 1.750927 2.432113 1.055928 1.206363 1.383840 1.647337 1.166031 1.069103 1.188869 1.188550 1.217164 1.202994 1.294365 1.346304 1.230956 1.246485 1.317610 1.042396 1.350902 1.339350 1.282799 1.213692 1.248883 1.464771 1.291103 1.343899 1.330982 1.411550 1.276483 1.712483 1.905847 1.580098 1.404150 1.359046 1.687365 1.692738 1.582613 1.635028 1.766146 1.826691 1.809281 1.683474 1.861464 2.122693 1.916125 2.145659 1.999151 2.066805 2.234101 2.255691 1.597270 2.029054 1.607716 2.203887 2.496592 2.411490 2.427406 2.409643 2.837352 2.759766 1.956995 2.142013 2.384865 2.472802 2.643675 2.423293 2.594156 2.834501 2.886390 3.112267 2.828833 2.784755 2.946483 2.993381 2.959034 2.977124 2.888274 2.847166 2.737843 2.802506 2.702479 2.640448 2.615368 2.678310 2.772478 2.737119 2.757041 2.882862 2.743776 2.762078 2.839443 3.006573 3.732191 13.845846 13.878007 13.864131 29.780007 57.410823 57.415158 57.411154 57.406093 57.406996 57.400601 57.389494 57.372073 57.396573 57.392085 57.380297 80.067947 495.273318 8.753879253900D+02 PT1246.400S 2018-01-21T20:03:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N C C C C C C C C C C C H H H H H H H H H H H H H 0.201310 0.080031 -0.398285 -0.368904 -0.497597 -0.685898 -0.409290 0.436695 -0.401159 -0.344768 -0.217689 -0.222019 -0.235619 0.278338 0.211045 0.233619 0.228639 0.218316 0.235774 0.219066 0.235243 0.254083 0.253917 0.231605 0.231101 0.232447 0.00000 -9.91942 -9.90910 -9.90762 -9.90636 -9.90598 -9.90503 -9.90173 -9.89804 -7.68117 -5.70369 -5.69954 -5.69127 -0.85184 -0.77571 -0.74596 -0.70902 -0.67401 -0.66681 -0.64103 -0.59277 -0.56187 -0.54082 -0.52356 -0.48439 -0.45083 -0.42747 -0.41992 -0.40400 -0.40197 -0.38961 -0.38546 -0.37126 -0.36619 -0.34446 -0.34261 -0.33360 -0.32181 -0.31190 -0.30398 -0.29844 -0.28580 -0.27532 -0.22564 -0.21630 -0.19799 -0.19601 -0.07061 -0.03554 0.00019 0.01017 0.02537 0.08265 0.09628 0.10244 0.11060 0.11404 0.12772 0.13270 0.13413 0.14370 0.14513 0.16497 0.16843 0.17352 0.17578 0.19059 0.19256 0.20704 0.21330 0.21748 0.22353 0.24166 0.25272 0.26586 0.27276 0.27670 0.28165 0.29041 0.30042 0.31481 0.32049 0.33342 0.33477 0.34967 0.35433 0.35787 0.37551 0.38348 0.38979 0.39115 0.39687 0.40552 0.40864 0.42113 0.42310 0.42959 0.43356 0.45702 0.46784 0.48046 0.49780 0.51146 0.53387 0.56567 0.57646 0.59900 0.61781 0.62774 0.63747 0.65530 0.66566 0.68235 0.70929 0.73247 0.75466 0.81517 0.82734 0.89685 0.90509 0.91578 0.93724 0.94533 0.96293 0.97931 1.00113 1.02286 1.04330 1.06534 1.07310 1.08586 1.09716 1.13292 1.14771 1.17971 1.20674 1.21135 1.24168 1.28846 1.33137 1.35796 1.48286 1.51379 5.14657 5.18290 5.33449 7.47158 22.29676 22.47974 22.51667 22.55740 22.57904 22.60965 22.62632 22.64424 22.68472 22.69325 22.77823 31.55297 191.72971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07993 -13.99220 -9.96788 -9.94213 -9.93183 -9.91942 -9.90910 -9.90762 -9.90636 -9.90598 -9.90503 -9.90173 -9.89804 -7.68117 -5.70369 -5.69954 -5.69127 -0.85184 -0.77571 -0.74596 -0.70902 -0.67401 -0.66681 -0.64103 -0.59277 -0.56187 -0.54082 -0.52356 -0.48439 -0.45083 -0.42747 -0.41992 -0.40400 -0.40197 -0.38961 -0.38546 -0.37126 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22730 0.97849 1.00727 1.07635 0.86642 1.79018 1.79544 1.80901 0.21225 0.21171 0.20980 0.59233 0.65587 0.82746 0.38171 0.58146 0.92222 1.15969 0.83039 0.87816 0.72326 0.99998 1.04291 0.88959 0.07929 0.11012 0.27796 1.17443 0.81412 0.71847 0.69641 0.77516 0.87157 0.92688 0.09552 0.05986 0.22963 1.17428 0.81426 0.72359 0.60221 0.89882 0.86012 0.90759 0.16915 0.03925 0.17094 1.17431 0.81424 0.73254 0.65019 0.78594 0.91725 0.93743 0.11252 0.16122 0.20083 1.17425 0.81433 0.72458 0.68998 0.88721 0.89968 0.92127 0.16626 0.18213 0.21021 1.17459 0.81385 0.76021 0.66506 0.90392 0.84349 0.76208 0.01649 0.14816 0.24666 1.17438 0.81386 0.75529 0.45065 0.88380 0.92615 0.78630 -0.19828 -0.22926 0.20304 1.17441 0.81400 0.75625 0.55266 0.92126 0.94148 0.74111 0.06053 0.17678 0.22151 1.17439 0.81401 0.75298 0.56284 0.92919 0.92740 0.75321 0.05724 0.12186 0.24187 1.17441 0.81415 0.75513 0.52287 0.92399 0.92504 0.75683 0.02922 0.07355 0.24855 1.17441 0.81413 0.75502 0.52237 0.91535 0.93204 0.75863 -0.00066 0.11911 0.24479 1.17444 0.81416 0.75796 0.52373 0.93882 0.90961 0.74827 0.14869 -0.02137 0.23851 0.51345 0.21401 0.51002 0.28493 0.50958 0.25567 0.51344 0.25508 0.50976 0.26955 0.50865 0.25851 0.50835 0.27805 0.50783 0.26106 0.51105 0.21424 0.51351 0.24214 0.51592 0.25691 0.51594 0.25748 0.51586 0.25551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N C C C C C C C C C C C H H H H H H H H H H H H H 0.113663 0.008642 -0.362041 -0.360211 -0.486478 -0.669893 -0.334517 0.434080 -0.359984 -0.334982 -0.223746 -0.235196 -0.232812 0.272535 0.205042 0.234742 0.231479 0.220692 0.232843 0.213598 0.231110 0.274712 0.244349 0.227166 0.226580 0.228628 0.00000 7.63791253e-01 -8.80064797e-02 2.87923563e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9414 -0.2237 0.0732 1.9556 -65.3913 -82.3875 -88.4279 -2.5594 1.2325 1.7590 13.3442 -3.6520 -9.6923 -2.5594 1.2325 1.7590 -49.4193 -29.9953 9.4003 -24.6752 -12.9697 3.6481 -4.7538 -12.8296 2.4424 -3.1574 -3236.8958 -845.1047 -146.6942 -71.2081 52.4613 -80.2794 17.8572 28.7002 0.1516 -682.8433 -659.5725 -178.7835 10.3929 11.5569 -22.6636 0 -879.037299 6.97E-9 2.525E-5 9.921122,-2.7151481,-7.2059739,-1.9028351,0.9163553,1.3077582 C01 [X(C11H13N1S1)] 0.7637913 -0.0880065 0.0287924 @ -0.000044568 -0.000033533 0.000010146 -0.000065637 -0.000047632 0.000027543 -0.000011563 0.000000508 0.000007156 -0.000002587 -0.000018546 -0.000001499 0.000093261 0.000008430 -0.000007852 0.000015468 0.000016532 -0.000008498 0.000079042 0.000077846 -0.000028180 -0.000077378 -0.000024832 0.000011878 0.000065650 0.000024247 -0.000012234 0.000010809 -0.000008846 0.000000782 -0.000038653 0.000015292 -0.000001198 0.000021119 0.000016848 0.000002087 -0.000009748 -0.000024394 0.000001142 0.000000678 -0.000001805 -0.000004706 -0.000003752 -0.000002885 0.000005025 -0.000001767 0.000008908 0.000004708 -0.000007368 0.000003653 -0.000006465 -0.000008422 -0.000004951 -0.000005833 0.000000897 -0.000005453 0.000001355 -0.000002381 -0.000006993 0.000004983 -0.000002655 -0.000002571 0.000005402 -0.000016307 -0.000000696 -0.000000858 0.000008577 0.000007187 -0.000002709 0.000000735 -0.000000007 -0.000002816 -0.000000907 0.000001122 0.000000870 -0.000002542 0.000002569 -0.000000228 178.18939999999992 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000241008 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.18939999999992 0 1 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24985.inp" -scrdir="/scratch/" chk=000241008-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 000241008 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000042 0.031712 0.010131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.274072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.8875244242 164 376 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849755 0.000000 1.915533 3.088246 0.000000 2.828789 2.568206 1.537405 0.000000 3.271325 1.472799 2.569670 1.545011 0.000000 2.784348 4.546064 1.535249 2.568733 3.946764 0.000000 1.886670 1.296023 2.901308 2.961748 2.458897 4.234592 0.000000 2.838196 2.422663 4.293625 4.437825 3.823952 5.514946 1.495269 0.000000 4.165253 2.845208 5.407940 5.228743 4.303649 6.709771 2.509983 1.423040 0.000000 3.078597 3.711704 4.861253 5.365109 5.008062 5.857383 2.555601 1.419701 2.448040 0.000000 5.278540 4.250112 6.702343 6.613059 5.710293 7.944536 3.811840 2.458701 1.408525 2.824611 0.000000 4.474763 4.874709 6.273134 6.724074 6.260549 7.242737 3.844424 2.458276 2.823409 1.412307 2.445126 0.000000 5.410265 5.096291 7.076425 7.264634 6.560622 8.181911 4.339649 2.844947 2.449501 2.450634 1.416290 1.413263 0.000000 2.458272 3.312837 1.105095 2.181042 2.769214 2.183146 3.224534 4.565449 5.661354 5.104965 6.938261 6.496244 7.302205 0.000000 3.816741 3.483814 2.165657 1.108647 2.167900 2.781912 4.027122 5.511979 6.246414 6.449207 7.644913 7.814260 8.342082 2.555385 0.000000 2.979036 2.894321 2.166769 1.106965 2.188620 2.810236 3.147040 4.488273 5.223045 5.392772 6.559077 6.697131 7.204523 3.086662 1.785768 0.000000 4.226942 2.082866 3.517578 2.182386 1.106353 4.745959 3.242002 4.446587 4.634233 5.743267 6.009388 6.902389 7.021185 3.797482 2.507691 2.496961 0.000000 3.778091 2.091567 2.871790 2.187353 1.110481 4.270043 3.039137 4.338982 4.812179 5.461460 6.180528 6.701116 7.012849 2.628008 2.468113 3.102370 1.770289 0.000000 2.934206 5.166187 2.196533 3.529698 4.761465 1.104756 4.640621 5.762478 7.070108 5.851979 8.210491 7.192423 8.269842 2.534550 3.808272 3.809357 5.661773 4.983721 0.000000 3.789184 5.137024 2.175911 2.843313 4.254981 1.106754 5.048901 6.418343 7.542734 6.862410 8.832111 8.262430 9.155393 2.532062 2.603729 3.208374 4.941814 4.426417 1.789501 0.000000 2.992621 4.786471 2.186640 2.813669 4.270905 1.104652 4.423996 5.619882 6.769167 5.948739 7.966442 7.285373 8.197255 3.103454 3.106388 2.602987 4.924692 4.828136 1.789443 1.792843 0.000000 4.514547 2.484682 5.415006 4.943474 3.820561 6.787344 2.676467 2.164737 1.094104 3.429309 2.188189 3.917263 3.450039 5.665135 5.869788 4.951348 3.929930 4.335113 7.295150 7.507801 6.852412 0.000000 2.589322 4.058232 4.444713 5.234769 5.152026 5.248784 2.787895 2.184167 3.444510 1.095478 3.919941 2.172595 3.439020 4.673204 6.283924 5.303688 6.015131 5.561358 5.076380 6.287165 5.380558 4.335796 0.000000 6.267067 4.898944 7.579576 7.334481 6.308092 8.863331 4.681168 3.449183 2.171873 3.920447 1.095839 3.439219 2.181313 7.808609 8.320993 7.258964 6.448727 6.760913 9.195182 9.708767 8.867015 2.523018 5.015771 0.000000 5.032250 5.840569 6.893584 7.510337 7.174688 7.719212 4.726722 3.447495 3.919013 2.173965 3.439923 1.095618 2.179101 7.097592 8.594480 7.479208 7.878021 7.588895 7.526324 8.770173 7.755453 5.012818 2.494480 4.347441 0.000000 6.462149 6.167343 8.159716 8.356758 7.636051 9.237390 5.435465 3.940818 3.442550 3.443823 2.183998 2.180875 1.095872 8.375697 9.434602 8.273763 8.061685 8.074320 9.287492 10.225267 9.231760 4.359305 4.342961 2.515793 2.513119 0.000000 C11H13NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:6,13,11,12,9,10,4,5,3,8,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.2/rA:26SN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s2s4;s3;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7082159 0.3924824 0.3251297 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= 5886 NPrTT= 29231 LenC2= 5431 LenP2D= 17966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.52D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -878.796241080841 -878.751172861229 0.045068219612 -878.902747063157 -0.151574201928 -878.627550200067 0.275196863091 -879.016721092490 -0.389170892423 -879.035770424738 -0.019049332249 -879.036991581851 -0.001221157113 -879.037077027540 -0.000085445689 -879.037086635326 -0.000009607786 -879.037087938098 -0.000001302772 -879.037304143538 -0.000216205440 -879.037304281374 -0.000000137835 -879.037304203743 0.000000077630 -879.037304339994 -0.000000136251 -879.037304355596 -0.000000015602 -879.037304355793 -0.000000000197 -879.037304355890 -0.000000000097 -879.037304355867 0.000000000023 -879.037304356 18 8.753878731549e+02 -3.736697928598e+03 1.145385226663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.75D+02 1.35D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.72D+02 2.08D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 6.94D-01 8.21D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 2.62D-04 1.49D-03. 50 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 3.72D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 4.54D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.01D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.582 5.332 147.486 -4.580 1.800 72.923 351.675 20.907 339.516 -14.987 0.975 119.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.800S 2018-01-21T20:08:23.000+01:00 -88.07993 -13.99221 -9.96789 -9.94214 -9.93184 -9.91942 -9.90910 -9.90761 -9.90636 -9.90598 -9.90503 -9.90173 -9.89804 -7.68117 -5.70370 -5.69955 -5.69127 -0.85184 -0.77570 -0.74596 -0.70902 -0.67401 -0.66682 -0.64104 -0.59277 -0.56188 -0.54082 -0.52356 -0.48439 -0.45082 -0.42748 -0.41992 -0.40401 -0.40197 -0.38961 -0.38546 -0.37126 -0.36619 -0.34446 -0.34261 -0.33360 -0.32181 -0.31191 -0.30398 -0.29844 -0.28580 -0.27532 -0.22564 -0.21630 -0.19799 -0.19602 -0.07061 -0.03553 0.00019 0.01017 0.02536 0.08264 0.09628 0.10244 0.11060 0.11404 0.12772 0.13270 0.13413 0.14370 0.14513 0.16497 0.16843 0.17352 0.17578 0.19059 0.19256 0.20703 0.21331 0.21748 0.22353 0.24166 0.25273 0.26585 0.27276 0.27670 0.28165 0.29040 0.30041 0.31480 0.32049 0.33341 0.33477 0.34967 0.35433 0.35787 0.37552 0.38349 0.38980 0.39116 0.39686 0.40552 0.40864 0.42115 0.42310 0.42959 0.43356 0.45702 0.46784 0.48045 0.49780 0.51146 0.53387 0.56568 0.57645 0.59900 0.61781 0.62774 0.63745 0.65530 0.66564 0.68234 0.70929 0.73246 0.75464 0.81517 0.82734 0.89686 0.90508 0.91577 0.93724 0.94533 0.96293 0.97931 1.00112 1.02286 1.04329 1.06534 1.07310 1.08585 1.09716 1.13293 1.14771 1.17971 1.20674 1.21134 1.24168 1.28845 1.33136 1.35795 1.48285 1.51378 5.14656 5.18290 5.33448 7.47157 22.29676 22.47974 22.51667 22.55740 22.57903 22.60966 22.62632 22.64423 22.68472 22.69325 22.77823 31.55295 191.72970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N C C C C C C C C C C C H H H H H H H H H H H H H 0.113574 0.008615 -0.362036 -0.360231 -0.486441 -0.669898 -0.334449 0.434055 -0.359976 -0.334934 -0.223756 -0.235181 -0.232811 0.272546 0.205036 0.234747 0.231482 0.220689 0.232848 0.213602 0.231116 0.274710 0.244333 0.227165 0.226569 0.228625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N C C C C C C C C C C C 0.113574 0.008615 -0.089490 0.079552 -0.034271 0.007669 -0.334449 0.434055 -0.085266 -0.090601 0.003409 -0.008612 -0.004185 0.00000 7.58894905e-01 1.19981331e-01 -4.04108493e-02 2.14581586e+02 5.33153842e+00 1.47485821e+02 -4.58021476e+00 1.80018364e+00 7.29233774e+01 -6.4464 -0.0017 -0.0011 0.0006 5.4577 11.2439 29.3304 42.6589 109.6303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9485 42.5558 109.6218 124.9146 195.1471 225.0195 242.8706 267.6090 274.7330 356.9325 374.3927 401.3780 406.5676 448.0290 481.8053 573.8826 598.8077 610.7370 623.5910 657.2966 695.7341 777.3340 826.1136 852.1632 856.5769 880.6041 938.8284 949.7891 970.4979 986.6812 989.0839 1003.3206 1026.4807 1032.3024 1041.1797 1085.9401 1103.2895 1136.2645 1168.5096 1171.8839 1188.5533 1226.8004 1248.3690 1260.1691 1303.7032 1316.9854 1336.7693 1359.3278 1384.2519 1390.9794 1434.2668 1442.8649 1453.5707 1465.9221 1475.3474 1478.0973 1584.9964 1608.6606 1628.2148 2965.8591 2977.7191 2981.6354 3022.7159 3025.5190 3051.6314 3073.3086 3089.7602 3125.0575 3134.9044 3146.6522 3160.4298 3170.8341 3.7715 5.1571 4.1497 4.2851 2.3674 1.0893 3.3920 4.4568 2.7176 5.2003 4.1682 2.8356 3.1020 4.1141 4.7521 3.4881 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