Gaussian 09 GINC-KIMIK2076 CBGUSER 000018127 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.6631609999999 0 1 AuxInfo=1/0/N:10,7,8,6,13,14,11,12,15,9,1,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.4,14.1/rA:29ClSS1P4OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1054.inp" -scrdir="/scratch/" chk=000018127.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018127 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 35 32 32 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 9 4 5 6 8 7 16 17 18 19 20 10 21 22 11 12 23 24 25 13 26 14 27 15 28 15 29 1.7206 2.1267 1.7819 1.9591 1.6311 1.8165 1.4164 1.514 1.0962 1.0943 1.0946 1.0937 1.0932 1.5138 1.0925 1.092 1.395 1.3949 1.0935 1.0952 1.0951 1.3949 1.0866 1.3949 1.0873 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 2 2 2 3 3 5 4 4 4 4 7 7 16 6 6 6 18 18 19 5 5 5 10 10 21 2 2 11 8 8 8 23 23 24 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 2 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 3 5 6 5 6 6 8 7 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 11 12 12 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 97.6599 119.0278 109.0081 104.1987 110.9742 110.7558 101.2248 122.0321 112.4253 108.5247 110.0415 109.2997 109.8737 106.4876 110.0772 111.4419 111.7291 108.0073 107.5097 107.914 109.0068 110.1293 110.2853 108.9972 109.68 108.7233 119.9856 120.0416 119.9729 110.9675 110.5616 110.6225 108.8184 108.8482 106.9094 120.0148 121.2296 118.7548 120.017 121.0954 118.8867 119.997 119.2018 120.8011 119.9976 119.1985 120.8039 120.0004 119.9987 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 2 3 6 2 2 2 3 3 3 5 5 5 4 4 4 4 4 4 16 16 16 17 17 17 5 5 5 21 21 21 22 22 22 2 2 12 12 2 2 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 9 9 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 5 6 11 12 8 8 8 7 16 17 7 16 17 7 16 17 10 21 22 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 1 14 1 14 1 13 1 13 56.0474 -72.5724 179.998 90.0025 -89.9517 -49.4347 177.5891 60.0075 173.1242 -65.8539 50.3037 -57.7407 63.2812 179.4388 59.9998 -178.9783 -62.8207 179.998 -60.4677 59.5299 -176.2224 -56.4102 64.4042 63.2011 -176.9867 -56.1723 -53.3076 66.5046 -172.681 179.7965 -59.36 58.8745 59.5621 -179.5944 -61.36 -59.364 61.4795 179.714 -179.9398 0.3987 0.0145 -179.6471 179.9358 -0.4105 -0.0185 179.6353 -0.0022 -179.9449 179.6677 -0.275 0.0102 179.9385 -179.6512 0.2772 179.9859 -0.0061 -0.0724 179.9356 -179.9899 0.0021 0.0829 -179.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 9045 NPrTT= 42548 LenC2= 7863 LenP2D= 23686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00424 0.00550 0.00607 0.00712 0.00888 0.01934 0.02140 0.02156 0.02157 0.02157 0.02160 0.02162 0.02182 0.02213 0.02367 0.03937 0.04976 0.05615 0.05630 0.05711 0.05779 0.05801 0.05803 0.07372 0.08283 0.09592 0.10999 0.11725 0.12301 0.12473 0.13498 0.15864 0.16000 0.16001 0.16003 0.16006 0.16010 0.16013 0.16024 0.16052 0.16311 0.18311 0.19879 0.21572 0.22007 0.22077 0.22149 0.23055 0.24495 0.25005 0.25078 0.26015 0.26459 0.28007 0.30148 0.31207 0.31809 0.34135 0.34230 0.34272 0.34299 0.34384 0.34428 0.34486 0.34541 0.34625 0.34834 0.35139 0.35162 0.35201 0.35497 0.36736 0.42263 0.42330 0.42718 0.44561 0.46429 0.46495 0.46633 0.48957 RFO step: Lambda=-1.66028088D-07. 1 2 3 0.00180706 0.00000151 0.00000000 0.00000100 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.44365 4.48592 3.46295 3.89164 3.32187 3.56464 2.81379 2.91021 2.08577 2.08913 2.08802 2.08633 2.08578 2.88553 2.09705 2.09430 2.67641 2.67583 2.09007 2.08407 2.08451 2.66822 2.06791 2.67062 2.06582 2.66414 2.06648 2.66053 2.06613 1.74653 2.04880 1.85515 1.73063 1.93047 2.03667 1.83876 2.08789 1.95161 1.84408 1.87018 1.95127 1.95535 1.88560 1.91287 1.94870 1.93723 1.89039 1.89046 1.88257 1.85175 1.90926 1.90534 1.94189 1.95280 1.90178 2.08624 2.09691 2.09934 1.92023 1.92770 1.93193 1.89832 1.89464 1.89019 2.09653 2.09388 2.09278 2.09378 2.09598 2.09341 2.07150 2.10663 2.10504 2.07411 2.10350 2.10558 2.07493 2.07725 2.13100 0.61240 -1.55810 2.82166 1.86859 -1.31298 -0.78444 -3.02643 1.04130 2.99341 -1.16315 0.84445 -1.07225 1.05437 3.06198 1.07683 -3.07973 -1.07213 2.94286 -1.24394 0.83562 3.14155 -1.04704 1.05414 1.07779 -3.11079 -1.00962 -1.04175 1.05285 -3.12916 3.12915 -1.05815 1.03515 1.05414 -3.13317 -1.03987 -1.07777 1.01812 3.11141 3.08575 -0.05342 -0.01581 3.12821 -3.09466 0.05115 0.00665 -3.13072 0.01246 -3.13466 -3.13156 0.00450 0.00552 -3.13526 -3.14028 0.00212 3.14131 -0.00011 0.00524 -3.13618 3.13288 -0.00888 -0.00952 3.13190 0.00011 -0.00008 -0.00002 0.00010 0.00013 0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00048 -0.00019 0.00016 0.00055 0.00017 0.00029 -0.00012 -0.00001 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 0.00007 -0.00006 -0.00006 -0.00011 -0.00007 -0.00005 -0.00002 -0.00003 0.00009 -0.00006 0.00003 -0.00005 -0.00013 -0.00005 -0.00008 -0.00005 -0.00002 -0.00002 -0.00005 0.00011 -0.00010 0.00021 -0.00015 0.00004 -0.00008 0.00003 -0.00039 0.00017 0.00008 0.00017 0.00008 -0.00008 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00007 -0.00001 -0.00006 -0.00004 0.00018 -0.00010 -0.00011 0.00021 0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00010 0.00003 0.00008 -0.00009 0.00004 0.00006 -0.00013 0.00009 0.00004 -0.00013 0.00013 0.00001 -0.00011 -0.00015 0.00026 -0.00140 -0.00120 -0.00106 0.00023 0.00025 0.00059 0.00073 0.00063 0.00069 0.00087 0.00090 0.00086 0.00105 0.00107 0.00075 0.00093 0.00096 -0.00122 -0.00133 -0.00117 0.00054 0.00052 0.00051 0.00044 0.00042 0.00041 0.00004 0.00002 0.00001 -0.00017 -0.00015 -0.00016 -0.00005 -0.00003 -0.00004 -0.00021 -0.00018 -0.00019 0.00002 -0.00018 0.00001 -0.00019 -0.00009 0.00013 -0.00008 0.00014 0.00003 -0.00009 0.00022 0.00011 0.00012 0.00006 -0.00010 -0.00017 0.00009 0.00001 0.00021 0.00013 -0.00017 -0.00009 -0.00010 -0.00002 0.00015 -0.00034 -0.00003 0.00005 0.00018 0.00003 0.00002 -0.00017 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00022 0.00009 -0.00006 -0.00012 -0.00012 -0.00002 -0.00002 0.00003 0.00005 0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00006 0.00005 0.00021 -0.00017 -0.00017 0.00003 -0.00005 0.00005 0.00001 0.00003 -0.00006 -0.00006 0.00005 0.00003 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00006 -0.00002 0.00007 -0.00004 0.00001 0.00003 -0.00003 -0.00005 0.00008 0.00162 0.00150 0.00155 0.00005 0.00014 0.00037 0.00022 0.00050 0.00105 0.00108 0.00108 0.00108 0.00110 0.00111 0.00082 0.00085 0.00085 -0.00087 -0.00101 -0.00082 -0.00008 -0.00008 -0.00006 -0.00012 -0.00012 -0.00010 -0.00006 -0.00006 -0.00004 -0.00018 -0.00013 -0.00020 -0.00018 -0.00013 -0.00020 0.00002 0.00007 0.00000 -0.00004 0.00005 -0.00013 -0.00004 0.00032 -0.00013 0.00041 -0.00004 -0.00018 0.00006 -0.00027 -0.00003 -0.00036 -0.00020 0.00009 0.00025 0.00001 0.00023 -0.00023 -0.00001 0.00026 0.00004 0.00010 -0.00012 0.00063 -0.00054 0.00013 0.00060 0.00035 0.00032 -0.00010 -0.00018 -0.00006 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00008 -0.00005 -0.00009 -0.00007 -0.00002 -0.00002 -0.00002 0.00009 -0.00004 0.00003 -0.00003 -0.00014 -0.00005 -0.00008 -0.00005 -0.00005 0.00000 0.00016 0.00020 -0.00016 0.00009 -0.00027 0.00002 -0.00009 0.00006 -0.00033 0.00019 0.00004 0.00014 0.00007 -0.00007 -0.00001 -0.00002 -0.00002 0.00004 0.00007 -0.00003 0.00019 -0.00023 -0.00021 0.00021 -0.00015 -0.00006 0.00021 0.00007 0.00000 -0.00007 0.00002 0.00001 -0.00002 -0.00009 0.00005 0.00004 -0.00010 0.00006 0.00003 -0.00019 0.00008 0.00011 -0.00017 0.00013 0.00004 -0.00013 -0.00020 0.00033 0.00022 0.00030 0.00048 0.00028 0.00039 0.00096 0.00095 0.00113 0.00174 0.00195 0.00198 0.00194 0.00215 0.00218 0.00157 0.00178 0.00181 -0.00209 -0.00234 -0.00199 0.00046 0.00044 0.00044 0.00032 0.00030 0.00031 -0.00002 -0.00003 -0.00003 -0.00035 -0.00028 -0.00036 -0.00023 -0.00016 -0.00024 -0.00018 -0.00011 -0.00019 -0.00003 -0.00013 -0.00013 -0.00023 0.00023 0.00000 0.00032 0.00010 -0.00015 -0.00003 -0.00005 0.00008 -0.00024 -0.00014 -0.00002 0.00008 0.00010 0.00024 -0.00003 0.00011 0.00010 -0.00004 0.00000 -0.00014 3.44429 4.48538 3.46308 3.89224 3.32222 3.56496 2.81369 2.91003 2.08572 2.08911 2.08801 2.08632 2.08574 2.88554 2.09697 2.09425 2.67633 2.67576 2.09005 2.08406 2.08449 2.66831 2.06787 2.67066 2.06579 2.66400 2.06643 2.66045 2.06607 1.74648 2.04880 1.85531 1.73082 1.93031 2.03676 1.83849 2.08791 1.95152 1.84414 1.86985 1.95145 1.95539 1.88573 1.91294 1.94863 1.93722 1.89038 1.89044 1.88262 1.85182 1.90923 1.90553 1.94166 1.95259 1.90199 2.08609 2.09685 2.09956 1.92029 1.92770 1.93186 1.89834 1.89466 1.89016 2.09644 2.09393 2.09282 2.09368 2.09605 2.09345 2.07131 2.10671 2.10515 2.07393 2.10363 2.10562 2.07480 2.07705 2.13133 0.61263 -1.55780 2.82215 1.86888 -1.31259 -0.78348 -3.02548 1.04243 2.99515 -1.16120 0.84643 -1.07031 1.05652 3.06416 1.07840 -3.07795 -1.07032 2.94077 -1.24628 0.83363 -3.14118 -1.04660 1.05458 1.07811 -3.11049 -1.00932 -1.04176 1.05282 -3.12919 3.12881 -1.05843 1.03479 1.05391 -3.13333 -1.04011 -1.07795 1.01800 3.11122 3.08572 -0.05355 -0.01593 3.12798 -3.09443 0.05116 0.00697 -3.13062 0.01230 -3.13469 -3.13161 0.00458 0.00528 -3.13540 -3.14030 0.00220 3.14141 0.00013 0.00521 -3.13607 3.13298 -0.00893 -0.00952 3.13176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000023 0.006953 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.617673e-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 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 9 4 5 6 8 7 16 17 18 19 20 10 21 22 11 12 23 24 25 13 26 14 27 15 28 15 29 1.8223 2.3738 1.8325 2.0594 1.7579 1.8863 1.489 1.54 1.1037 1.1055 1.1049 1.104 1.1037 1.527 1.1097 1.1083 1.4163 1.416 1.106 1.1028 1.1031 1.412 1.0943 1.4132 1.0932 1.4098 1.0935 1.4079 1.0933 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 2 2 2 3 3 5 4 4 4 4 7 7 16 6 6 6 18 18 19 5 5 5 10 10 21 2 2 11 8 8 8 23 23 24 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 2 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 3 5 6 5 6 6 8 7 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 11 12 12 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 100.069 117.3877 106.292 99.1575 110.608 116.6928 105.3533 119.6271 111.819 105.658 107.1536 111.7993 112.0335 108.0368 109.5992 111.6524 110.995 108.3115 108.3155 107.8636 106.0975 109.3923 109.1678 111.2623 111.8872 108.964 119.5325 120.1441 120.2835 110.0209 110.4491 110.6916 108.7657 108.5551 108.2998 120.1222 119.9704 119.9073 119.9647 120.091 119.9438 118.6881 120.7011 120.61 118.8376 120.5215 120.6409 118.8848 119.0179 122.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 9 4 4 2 3 6 2 2 2 3 3 3 5 5 5 4 4 4 4 4 4 16 16 16 17 17 17 5 5 5 21 21 21 22 22 22 2 2 12 12 2 2 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 9 9 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 5 6 11 12 8 8 8 7 16 17 7 16 17 7 16 17 10 21 22 18 19 20 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 1 14 1 14 1 13 1 35.0882 -89.2728 161.6693 107.0625 -75.2282 -44.9451 -173.4016 59.6622 171.5096 -66.6437 48.3835 -61.4355 60.4111 175.4384 61.6977 -176.4556 -61.4284 168.6135 -71.2724 47.8777 -180.0025 -59.9907 60.3975 61.7529 -178.2353 -57.8471 -59.6878 60.324 -179.2877 179.2873 -60.6275 59.3095 60.3977 -179.5172 -59.5801 -61.7514 58.3337 178.2708 176.8004 -3.0606 -0.9057 179.2333 -177.3109 2.9308 0.3811 -179.3772 0.7137 -179.6031 -179.4252 0.258 0.3163 -179.6373 -179.925 0.1214 179.9836 -0.0064 0.3001 -179.6899 179.501 -0.509 -0.5454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.6631609999999 AuxInfo=1/0/N:10,7,8,6,13,14,11,12,15,9,1,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.4,14.1/rA:29ClSS1P4OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292600 0.000000 6.723685 3.521934 0.000000 6.904232 2.126672 1.959082 0.000000 6.907043 3.072909 2.964129 1.631091 0.000000 8.693350 3.117324 3.108077 1.816538 2.667169 0.000000 9.566282 4.521098 3.480783 2.773171 3.103563 1.514036 0.000000 7.515882 3.435155 4.322728 2.667863 1.416429 3.156436 3.646417 0.000000 4.510690 1.781910 3.696199 2.950962 3.499889 4.509419 5.704259 4.052876 0.000000 7.813132 4.820266 5.292142 3.951827 2.386313 4.484806 4.612730 1.513797 5.090788 0.000000 3.999687 2.757901 4.558142 3.678925 3.602824 5.260976 6.329009 3.870950 1.395024 4.566508 0.000000 3.999670 2.758559 3.729196 3.678891 4.481856 5.261265 6.392709 5.278268 1.394897 6.280597 2.415812 0.000000 2.703001 4.058268 5.304079 4.814922 4.641796 6.508537 7.476298 4.997388 2.416304 5.414512 1.394877 2.789650 0.000000 2.702948 4.058731 4.611154 4.814873 5.352846 6.508757 7.530275 6.152246 2.416241 6.921729 2.789644 1.394899 2.415924 0.000000 1.720631 4.571969 5.326867 5.292179 5.420526 7.050061 8.013642 6.033780 2.790059 6.545635 2.415935 2.415930 1.394847 1.394810 0.000000 9.034511 3.285546 3.301283 2.401407 3.623148 1.096193 2.142666 4.171830 4.776768 5.551558 5.744781 5.331473 6.984860 6.649065 7.375044 0.000000 9.024984 3.156166 4.062902 2.420690 2.899882 1.094291 2.148541 2.867533 4.708811 4.234025 5.313019 5.661737 6.645287 6.927270 7.351102 1.754992 0.000000 10.604895 5.260020 4.497741 3.740668 4.063265 2.151369 1.094632 4.358430 6.606981 5.282790 7.248506 7.324806 8.451113 8.516628 9.023103 2.498049 2.442842 0.000000 9.427477 4.806220 3.762823 2.959735 2.680095 2.167761 1.093715 3.096901 5.805215 3.779750 6.199089 6.606303 7.286478 7.635905 7.939212 3.064499 2.546609 1.770492 0.000000 9.558170 4.935108 3.062465 3.032927 3.557023 2.170933 1.093208 4.399870 5.941506 5.295337 6.664029 6.413859 7.703622 7.488219 8.073216 2.476920 3.067762 1.764481 1.768293 0.000000 8.520620 3.766343 4.677974 2.937418 2.065183 2.740752 3.124105 1.092524 4.764273 2.135866 4.770454 5.972980 5.982455 6.979216 6.983228 3.762308 2.203607 3.615351 2.627362 4.058026 0.000000 7.049876 2.948790 4.706348 2.932767 2.066699 3.597158 4.418745 1.092003 3.503635 2.144167 3.199934 4.846367 4.406064 5.715038 5.533921 4.467025 3.171959 5.099803 4.042694 5.178488 1.775389 0.000000 8.470924 5.403027 6.296695 4.804962 3.342279 5.137152 5.301885 2.161485 5.763690 1.093502 5.139074 7.039209 5.993962 7.685620 7.228884 6.186254 4.677378 5.818923 4.480638 6.099998 2.480310 2.489109 0.000000 6.974757 4.960968 5.336885 4.215963 2.648338 5.122221 5.330741 2.157700 4.836508 1.095218 4.095475 5.951690 4.709947 6.390129 5.849258 6.148238 4.996407 6.118692 4.529568 5.877077 3.052567 2.497514 1.779855 0.000000 8.445575 5.476093 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7.136049 3.395753 7.915224 3.876533 2.146290 3.406317 1.086967 2.163284 7.254680 7.730698 9.185253 8.375706 8.042981 7.934507 6.750428 8.717506 7.378060 8.461723 4.962963 2.450414 4.313696 0.000000 0.6881544 0.2088733 0.1903098 -9.97144 -9.96322 -9.95167 -9.92890 -9.92582 -9.92574 -9.92391 -9.92173 -9.89738 -9.89563 -9.19605 -7.71234 -7.64209 -7.02139 -7.00801 -7.00727 -6.44163 -5.73488 -5.73059 -5.72118 -5.66763 -5.65465 -5.65416 -4.65851 -4.65773 -4.65441 -0.99101 -0.84202 -0.80156 -0.76587 -0.72785 -0.70925 -0.70577 -0.67471 -0.64694 -0.59314 -0.58211 -0.57934 -0.55033 -0.52043 -0.48520 -0.45784 -0.45278 -0.44472 -0.43163 -0.41840 -0.41575 -0.39897 -0.39272 -0.38579 -0.37255 -0.35976 -0.35493 -0.34561 -0.33663 -0.33419 -0.33284 -0.32584 -0.31540 -0.30520 -0.27979 -0.27902 -0.25863 -0.25046 -0.24528 -0.22842 -0.20034 -0.19841 -0.07197 -0.05584 -0.04250 -0.00274 0.01338 0.02179 0.03340 0.05540 0.07359 0.08257 0.09048 0.09856 0.11005 0.11693 0.12271 0.13859 0.14492 0.14870 0.15537 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97434 1.00997 1.08860 0.92238 1.78744 1.80285 1.79866 0.22805 0.22686 0.22766 0.73444 0.92981 0.87147 0.61654 0.93115 0.87474 0.74106 1.22732 0.97809 1.00750 1.06445 0.90716 1.79121 1.81027 1.79556 0.21137 0.20875 0.21138 0.61627 0.85485 0.66047 0.30068 0.90543 0.61098 0.74109 1.22730 0.97793 1.00950 1.06872 0.93613 1.80474 1.79780 1.79337 0.21033 0.21150 0.21245 0.77294 0.68707 0.62937 0.87474 0.67171 0.55122 0.74229 1.22722 0.95486 1.02519 0.98667 0.63005 1.83336 1.82906 1.83191 0.16387 0.16574 0.16271 0.61433 0.54878 0.61459 0.45099 0.37925 0.48373 1.13226 0.85951 0.92484 0.94711 1.29022 1.01600 1.16755 0.47756 0.21048 0.40529 1.17417 0.81424 0.71202 0.71903 0.86025 0.94774 0.91901 0.07422 0.28630 0.15104 1.17419 0.81436 0.72457 0.67156 0.88272 0.94693 0.90057 0.14741 0.20814 0.15389 1.17432 0.81426 0.74902 0.57019 0.95629 0.80371 0.86382 0.15107 0.01000 0.11356 1.17433 0.81400 0.74092 0.58341 0.83871 0.94254 0.83726 0.05081 0.06360 0.18169 1.17419 0.81433 0.72778 0.67083 0.94144 0.87665 0.91665 0.23879 0.12597 0.18370 1.17439 0.81401 0.76008 0.49283 0.89694 0.93008 0.79581 0.02661 0.07136 0.19416 1.17440 0.81402 0.76160 0.49981 0.88136 0.95499 0.78093 -0.03866 0.20006 0.15349 1.17435 0.81406 0.75446 0.49354 0.88803 0.94217 0.80517 0.01812 0.13054 0.17092 1.17435 0.81407 0.75572 0.49325 0.90280 0.92240 0.80861 0.09136 0.01745 0.19629 1.17438 0.81399 0.75627 0.60975 0.81151 0.96321 0.82525 -0.00068 0.01920 0.18528 0.50768 0.19549 0.51194 0.23549 0.51309 0.25781 0.51299 0.25040 0.50954 0.23354 0.52440 0.26605 0.52143 0.26516 0.51180 0.27931 0.51151 0.25322 0.51165 0.25505 0.51805 0.24330 0.51472 0.21583 0.51514 0.22691 0.51462 0.22473 -2.3982 -2.4214 -3.1351 4.6308 -109.5374 -112.2425 -128.2410 4.8111 4.6431 -0.9414 7.1362 4.4311 -11.5673 4.8111 4.6431 -0.9414 -56.5683 -73.2608 -21.6812 15.9418 -7.2227 -18.8812 7.8070 -25.5351 -16.1878 5.9574 -5466.1980 -1444.1014 -807.8595 141.6807 -49.5647 172.4661 -33.5227 -66.9510 -27.2558 -1089.0139 -1068.8887 -385.9781 -7.7459 -7.9278 51.1483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.6631609999999 AuxInfo=1/0/N:13,14,11,12,15,9,1,2;10,7,8,6,5,4,3/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;7.1/rA:29ClS1S1POCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452996 0.000000 6.775568 3.791270 0.000000 7.321364 2.373844 2.059366 0.000000 7.757497 3.326628 3.143146 1.757856 0.000000 9.037361 3.258629 3.359946 1.886328 2.898999 0.000000 10.106844 4.712751 3.789960 2.844171 3.342155 1.540017 0.000000 8.452557 3.560491 4.550629 2.809810 1.488993 3.400890 3.930476 0.000000 4.621841 1.832514 3.802716 3.242580 4.022979 4.697810 6.001504 4.540812 0.000000 8.814093 4.849559 5.486880 4.076588 2.410295 4.825667 5.093745 1.526955 5.483462 0.000000 4.103791 2.814716 4.775913 4.165154 4.414550 5.725148 6.957979 4.701945 1.416298 5.304908 0.000000 4.105982 2.822985 3.620519 3.775745 4.869149 5.194497 6.418379 5.662167 1.415989 6.627428 2.456328 0.000000 2.791115 4.134239 5.471988 5.292846 5.515747 6.963638 8.132533 5.925585 2.450851 6.337370 1.411962 2.839003 0.000000 2.791417 4.140132 4.487188 4.986370 5.881553 6.529914 7.669994 6.711859 2.449742 7.478544 2.836072 1.413232 2.465572 0.000000 1.822301 4.631024 5.326269 5.611278 6.139812 7.283399 8.422202 6.802848 2.799555 7.333303 2.427409 2.428734 1.409803 1.407894 0.000000 9.037466 3.348279 3.500206 2.429062 3.823585 1.103744 2.202806 4.387309 4.749249 5.848983 5.950259 5.019538 7.139773 6.380137 7.297019 0.000000 9.367329 3.166852 4.268437 2.451632 3.073631 1.105518 2.207083 3.059463 4.842575 4.535235 5.737996 5.571980 7.075208 6.939148 7.568281 1.787748 0.000000 11.080141 5.419757 4.796831 3.823241 4.335269 2.175800 1.104934 4.697149 6.856919 5.863381 7.852699 7.272081 9.073620 8.570795 9.368172 2.551258 2.542507 0.000000 10.265782 5.023373 4.108589 3.055591 2.923678 2.201193 1.104041 3.380788 6.248231 4.319875 7.019112 6.814269 8.188705 8.008235 8.607002 3.124437 2.577104 1.790621 0.000000 9.979029 5.135271 3.330897 3.049142 3.722244 2.192700 1.103748 4.624715 6.179967 5.696908 7.199749 6.376273 8.253895 7.538392 8.380207 2.547314 3.122076 1.790428 1.784592 0.000000 9.429312 4.011861 4.979241 3.136411 2.132097 3.064597 3.401485 1.109711 5.293126 2.189067 5.618226 6.361685 6.902674 7.519085 7.731417 4.102235 2.537153 3.973529 2.803076 4.273966 0.000000 7.943365 2.874562 4.804105 2.948492 2.128136 3.626778 4.515225 1.108257 3.900691 2.195793 3.982329 5.160855 5.286922 6.223936 6.253285 4.445783 3.131006 5.231676 4.176852 5.236992 1.805277 0.000000 9.499900 5.401184 6.506735 4.943298 3.387469 5.480023 5.779422 2.170543 6.143116 1.106018 5.859890 7.387088 6.916585 8.251145 8.025869 6.495581 4.992864 6.416782 4.992834 6.503904 2.532726 2.549992 0.000000 7.988170 4.862405 5.432760 4.266804 2.659032 5.381048 5.771624 2.173603 5.121132 1.102844 4.721500 6.247163 5.589707 6.925760 6.622469 6.331506 5.196957 6.642283 5.075216 6.248188 3.103599 2.533199 1.795643 0.000000 9.443830 5.599399 5.570169 4.386755 2.651684 5.016013 4.949010 2.176845 6.230239 1.103075 6.146986 7.251412 7.117449 8.087952 8.011141 6.089984 4.863519 5.707753 4.024362 5.461972 2.536152 3.109992 1.793463 1.788013 0.000000 4.966323 2.938963 5.296155 4.320830 4.227386 5.759987 6.968969 4.180570 2.179868 4.651244 1.094290 3.446480 2.175286 3.930322 3.422747 6.129726 5.591534 7.828028 6.906297 7.353392 5.112496 3.357938 5.053578 4.075744 5.595918 0.000000 4.967252 2.954893 3.301089 3.635920 5.037055 4.790844 5.985945 5.926744 2.179971 7.043067 3.446330 1.093185 3.932179 2.175909 3.422529 4.419090 5.289061 6.766029 6.536568 5.858650 6.476275 5.511472 7.835086 6.801836 7.586232 4.348543 0.000000 2.921145 4.997117 6.383502 6.138247 6.114912 7.821233 8.952561 6.379644 3.446224 6.567393 2.183139 3.932494 1.093536 3.452965 2.180224 8.080256 7.861062 9.904218 8.911240 9.115370 7.405526 5.733043 7.048796 5.713553 7.371254 2.515905 5.025675 0.000000 2.922956 5.004839 4.838171 5.664819 6.686864 7.128274 8.197885 7.629064 3.444159 8.421149 3.929358 2.182219 3.453288 1.093347 2.178672 6.865851 7.642223 9.076964 8.614101 7.943673 8.396081 7.202692 9.239652 7.881509 8.962688 5.023593 2.514172 4.351313 0.000000 0.6539319 0.1839964 0.1684882 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= 199 200 201 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 42548 LenC2= 7717 LenP2D= 22912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.15D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 196 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2060.71723273281 -2060.72134213382 -0.004109401009 -2061.04830099668 -0.326958862856 -2061.08089480084 -0.032593804165 -2061.13332355613 -0.052428755284 -2061.13544302651 -0.002119470380 -2061.13604164777 -0.000598621264 -2061.13608913351 -0.000047485743 -2061.13609181273 -0.000002679220 -2061.13623305321 -0.000141240474 -2061.13623309241 -0.000000039201 -2061.13623330990 -0.000000217496 -2061.13623368490 -0.000000374992 -2061.13623370666 -0.000000021764 -2061.13623370731 -0.000000000654 -2061.13623370746 -0.000000000143 -2061.13623370746 0.000000000000 -2061.13623370745 0.000000000004 -2061.13623371 18 2.055766272069e+03 -7.887726831157e+03 2.264800289630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.43534608e-01 -9.52670269e-01 -1.23345554e+00 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 17 16 16 15 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039079768 -0.009486490 0.019225147 0.004241354 0.004075192 -0.051339835 0.019642217 0.029244734 0.039363975 -0.026761226 0.036220473 0.003130457 0.009247068 -0.041922254 0.036247383 -0.014524840 0.010197052 -0.021601992 -0.006073921 -0.001885532 0.007688447 -0.007508617 -0.025567765 -0.011738758 0.006093562 -0.000744282 0.001971433 0.002357972 -0.000710325 0.008134637 -0.001091165 -0.009367145 -0.002020810 0.000317741 0.011769771 -0.000419687 0.001671547 -0.013136619 -0.000507661 0.006561971 0.010003415 0.003014768 -0.025206230 0.006881631 -0.012019116 0.002439961 0.005204389 -0.002413280 0.000019566 -0.004514453 -0.006868402 -0.005872377 0.000766846 -0.003390321 -0.000709530 -0.006070322 0.004053156 0.002371482 0.003529724 0.005202227 -0.009679516 0.002401107 -0.006835885 0.005700214 0.000835152 -0.010088367 -0.002163852 -0.004823505 -0.004927489 0.005522377 -0.001643784 0.001362732 -0.004703802 -0.000030547 0.003589602 -0.004230010 -0.002878257 -0.002060438 -0.003396276 0.003252806 -0.000389105 0.002831864 -0.004368025 0.001277932 0.003822698 0.002767013 0.002359250 0.051339835 0.013828524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2061.17519304737 -2061.17523301170 -0.000039964335 -2061.17522964028 0.000003371422 -2061.17523370962 -0.000004069343 -2061.17523375509 -0.000000045465 -2061.17523378652 -0.000000031434 -2061.17523378709 -0.000000000568 -2061.17523378727 -0.000000000179 -2061.17523378728 -0.000000000015 -2061.17523378730 -0.000000000020 -2061.17523379 10 2.054209199029e+03 -7.748360690212e+03 2.196345305374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706782 -88.101981 -88.059842 -76.463485 -18.794492 -9.976123 -9.964443 -9.954046 -9.941884 -9.930766 -9.929666 -9.928647 -9.927936 -9.910848 -9.899325 -9.185806 -7.702403 -7.660336 -7.011565 -6.997896 -6.997439 -6.436298 -5.725113 -5.721631 -5.711821 -5.686635 -5.673649 -5.672189 -4.653545 -4.652676 -4.650306 -0.939919 -0.818229 -0.775021 -0.742535 -0.709846 -0.699527 -0.698140 -0.665330 -0.632431 -0.595084 -0.572560 -0.569501 -0.540863 -0.513898 -0.466013 -0.445090 -0.438362 -0.433649 -0.426571 -0.418975 -0.406445 -0.397112 -0.382516 -0.371794 -0.364085 -0.360591 -0.349077 -0.341511 -0.336223 -0.331659 -0.326993 -0.324955 -0.314308 -0.297046 -0.280675 -0.272359 -0.251397 -0.247500 -0.236209 -0.219741 -0.208410 -0.206302 -0.106035 -0.057197 -0.051248 -0.035595 -0.019458 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0.71343 0.40250 -0.12475 -0.13581 -1.84755 2.32874 0.30063 0.11369 2.21992 2.79386 0.02438 0.00688 -0.03716 0.01075 0.01599 -0.04612 -0.11106 0.05694 0.08127 -0.02702 -0.00074 0.09434 0.04534 -0.01582 -0.12431 -0.08853 -0.24996 -0.07160 0.00028 -0.08577 -0.02238 0.14077 0.01253 -0.01673 0.00116 0.01130 0.08017 -0.00507 -0.00013 -0.02473 -0.01739 -0.05139 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97458 1.01044 1.08847 0.92823 1.78474 1.80332 1.79946 0.22874 0.22724 0.22800 0.69372 0.93086 0.87677 0.62086 0.96916 0.91811 0.74110 1.22727 0.97891 1.00756 1.07072 0.91318 1.78979 1.81069 1.79322 0.21234 0.20939 0.21299 0.58573 0.85071 0.61045 0.36082 0.97410 0.65367 0.74114 1.22722 0.97891 1.00896 1.08237 0.93013 1.80222 1.79908 1.79167 0.21115 0.21170 0.21300 0.73431 0.69507 0.59940 0.84756 0.75613 0.57822 0.74239 1.22707 0.95702 1.02457 0.99940 0.66945 1.83097 1.82672 1.82956 0.16521 0.16663 0.16468 0.57100 0.51166 0.55969 0.43969 0.36392 0.49191 1.13254 0.85928 0.94619 0.96374 1.26711 0.98659 1.11294 0.47976 0.29371 0.40714 1.17429 0.81426 0.71388 0.75265 0.83875 0.93036 0.90050 0.09023 0.24877 0.15907 1.17423 0.81440 0.72398 0.68491 0.86737 0.93932 0.90155 0.13976 0.20550 0.16725 1.17446 0.81425 0.75007 0.60079 0.93905 0.79545 0.83405 0.16083 0.03300 0.11270 1.17444 0.81408 0.74387 0.60463 0.81949 0.92702 0.81995 0.04548 0.03087 0.19890 1.17423 0.81436 0.72756 0.67926 0.93873 0.86330 0.91392 0.23673 0.12045 0.18677 1.17443 0.81406 0.75968 0.52034 0.89053 0.92379 0.78514 0.00334 0.12669 0.21185 1.17444 0.81405 0.76239 0.51097 0.88695 0.93428 0.77324 0.00592 0.15634 0.15715 1.17439 0.81411 0.75555 0.50761 0.89653 0.92378 0.79571 0.05424 0.09671 0.17535 1.17439 0.81411 0.75633 0.50975 0.89335 0.91889 0.80376 0.04155 0.07139 0.21061 1.17453 0.81400 0.75469 0.63602 0.76161 0.95057 0.81453 -0.00209 -0.00771 0.19507 0.50398 0.20759 0.50661 0.23708 0.50807 0.26155 0.50797 0.25641 0.50607 0.24493 0.51619 0.28145 0.51117 0.26292 0.50669 0.28727 0.50792 0.25511 0.50813 0.25778 0.51306 0.23500 0.51146 0.21820 0.51084 0.23046 0.51058 0.22891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H H -0.050537 -0.002642 -0.208226 0.458436 -0.448990 -0.622759 -0.618267 -0.214650 -0.178728 -0.655301 -0.209855 -0.175744 -0.193995 -0.194130 -0.091228 0.288429 0.256317 0.230386 0.235622 0.248997 0.202366 0.225911 0.206039 0.236978 0.234093 0.251943 0.270338 0.258695 0.260505 0.00000 -1.51768923e+00 -6.06850565e-01 -1.22203756e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8576 -1.5425 -3.1061 5.1873 -110.5713 -108.9330 -129.7638 0.9314 4.4577 0.9012 5.8514 7.4897 -13.3411 0.9314 4.4577 0.9012 -125.6370 -55.4284 -37.1447 -0.0795 -11.3509 -29.0668 -1.1809 -19.1129 -18.7667 6.5714 -6377.0971 -1440.8760 -874.3929 -99.5924 -2.1922 -12.5009 -80.5307 0.5029 -81.8406 -1191.0822 -1223.8994 -398.3939 -13.9466 11.4218 -14.3697 0 -2061.1752338 4.106E-9 4.952E-5 4.3503623,5.5684313,-9.9187936,0.6925079,3.3141673,0.6699897 C01 [X(C10H14Cl1O1P1S2)] -1.5176892 -0.6068506 -1.2220376 @ 0.000100357 -0.000003810 0.000050475 -0.000021823 0.000009461 0.000065426 0.000019029 0.000041471 0.000090964 0.000102911 0.000039139 -0.000216490 -0.000060394 -0.000133879 0.000066768 -0.000094003 0.000037390 0.000034050 0.000054429 0.000002178 -0.000028835 0.000013667 0.000066246 -0.000049704 0.000041976 0.000020388 0.000017244 -0.000007906 -0.000014691 -0.000032087 -0.000050898 0.000013901 -0.000024211 -0.000040749 -0.000022734 0.000005881 0.000082006 -0.000001945 0.000046596 0.000060064 0.000013056 0.000029325 -0.000206905 -0.000006528 -0.000090801 0.000007989 -0.000017925 -0.000007798 0.000003157 -0.000007941 0.000018355 -0.000000457 -0.000000148 0.000008049 -0.000001780 0.000002923 -0.000009272 -0.000007974 -0.000006908 -0.000007944 0.000013941 -0.000022153 0.000022709 -0.000005613 -0.000016544 0.000017310 0.000004319 0.000003915 -0.000003069 -0.000007411 0.000000909 -0.000008400 0.000005126 0.000000274 -0.000013379 0.000006145 0.000010955 0.000005899 0.000007081 -0.000003292 0.000008771 -0.000010071 0.000011182 -0.000002356 -0.000006213 -0.000014888 0.000006524 266.6631609999999 AuxInfo=1/0/N:13,14,11,12,15,9,1,2;10,7,8,6,5,4,3/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;7.1/rA:29ClS1S1POCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000018127 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14ClOPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.6631609999999 0 1 AuxInfo=1/0/N:13,14,11,12,15,9,1,2;10,7,8,6,5,4,3/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;7.1/rA:29ClS1S1POCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10110.inp" -scrdir="/scratch/" chk=000018127-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018127 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 35 32 32 31 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000084 0.039623 0.014816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.6309806298 210 464 210 73 73 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.6631609999999 AuxInfo=1/0/N:13,14,11,12,15,9,1,2;10,7,8,6,5,4,3/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;7.1/rA:29ClS1S1POCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452996 0.000000 6.775567 3.791270 0.000000 7.321364 2.373845 2.059365 0.000000 7.757497 3.326628 3.143147 1.757856 0.000000 9.037361 3.258630 3.359946 1.886329 2.899000 0.000000 10.106844 4.712750 3.789960 2.844170 3.342155 1.540016 0.000000 8.452557 3.560490 4.550629 2.809810 1.488993 3.400891 3.930476 0.000000 4.621842 1.832513 3.802716 3.242580 4.022979 4.697810 6.001504 4.540812 0.000000 8.814093 4.849559 5.486880 4.076588 2.410295 4.825668 5.093746 1.526955 5.483462 0.000000 4.103791 2.814715 4.775912 4.165154 4.414550 5.725148 6.957978 4.701945 1.416298 5.304908 0.000000 4.105982 2.822985 3.620519 3.775746 4.869149 5.194498 6.418379 5.662167 1.415989 6.627428 2.456328 0.000000 2.791116 4.134238 5.471987 5.292845 5.515747 6.963638 8.132532 5.925584 2.450851 6.337369 1.411961 2.839003 0.000000 2.791417 4.140131 4.487187 4.986370 5.881553 6.529915 7.669994 6.711859 2.449742 7.478544 2.836072 1.413232 2.465572 0.000000 1.822301 4.631024 5.326269 5.611279 6.139812 7.283399 8.422202 6.802848 2.799556 7.333303 2.427409 2.428734 1.409803 1.407894 0.000000 9.037466 3.348280 3.500206 2.429062 3.823585 1.103743 2.202805 4.387309 4.749249 5.848983 5.950259 5.019539 7.139773 6.380137 7.297019 0.000000 9.367329 3.166852 4.268438 2.451632 3.073631 1.105519 2.207083 3.059463 4.842575 4.535235 5.737996 5.571980 7.075208 6.939148 7.568281 1.787748 0.000000 11.080141 5.419757 4.796831 3.823240 4.335269 2.175800 1.104934 4.697149 6.856919 5.863381 7.852698 7.272081 9.073619 8.570795 9.368172 2.551257 2.542507 0.000000 10.265782 5.023373 4.108590 3.055591 2.923678 2.201194 1.104041 3.380788 6.248231 4.319876 7.019112 6.814270 8.188705 8.008235 8.607002 3.124437 2.577104 1.790621 0.000000 9.979028 5.135271 3.330897 3.049142 3.722244 2.192699 1.103747 4.624715 6.179966 5.696908 7.199749 6.376273 8.253894 7.538392 8.380207 2.547313 3.122076 1.790427 1.784592 0.000000 9.429312 4.011860 4.979240 3.136410 2.132096 3.064597 3.401485 1.109711 5.293126 2.189067 5.618225 6.361685 6.902674 7.519084 7.731417 4.102234 2.537152 3.973529 2.803076 4.273965 0.000000 7.943365 2.874562 4.804105 2.948492 2.128137 3.626779 4.515225 1.108257 3.900691 2.195793 3.982329 5.160856 5.286922 6.223937 6.253285 4.445783 3.131006 5.231676 4.176853 5.236992 1.805277 0.000000 9.499900 5.401184 6.506735 4.943298 3.387469 5.480024 5.779423 2.170543 6.143116 1.106018 5.859890 7.387089 6.916585 8.251145 8.025869 6.495581 4.992864 6.416782 4.992834 6.503904 2.532726 2.549992 0.000000 7.988169 4.862405 5.432760 4.266804 2.659031 5.381048 5.771624 2.173602 5.121132 1.102844 4.721499 6.247163 5.589706 6.925760 6.622469 6.331506 5.196957 6.642283 5.075216 6.248188 3.103599 2.533199 1.795643 0.000000 9.443830 5.599398 5.570169 4.386754 2.651683 5.016013 4.949010 2.176844 6.230239 1.103075 6.146985 7.251412 7.117448 8.087952 8.011141 6.089983 4.863518 5.707753 4.024362 5.461972 2.536152 3.109992 1.793463 1.788013 0.000000 4.966323 2.938963 5.296155 4.320830 4.227387 5.759988 6.968969 4.180570 2.179868 4.651245 1.094290 3.446480 2.175285 3.930322 3.422746 6.129726 5.591534 7.828029 6.906298 7.353392 5.112496 3.357939 5.053578 4.075744 5.595917 0.000000 4.967252 2.954893 3.301088 3.635920 5.037055 4.790845 5.985944 5.926744 2.179971 7.043067 3.446330 1.093185 3.932179 2.175909 3.422529 4.419090 5.289061 6.766029 6.536568 5.858650 6.476274 5.511472 7.835086 6.801835 7.586232 4.348544 0.000000 2.921145 4.997116 6.383502 6.138248 6.114912 7.821233 8.952561 6.379643 3.446225 6.567393 2.183139 3.932494 1.093536 3.452965 2.180223 8.080256 7.861062 9.904218 8.911240 9.115370 7.405526 5.733044 7.048796 5.713552 7.371253 2.515904 5.025676 0.000000 2.922956 5.004839 4.838171 5.664819 6.686864 7.128274 8.197885 7.629064 3.444160 8.421150 3.929358 2.182219 3.453288 1.093347 2.178673 6.865852 7.642224 9.076964 8.614101 7.943673 8.396081 7.202693 9.239652 7.881509 8.962688 5.023593 2.514172 4.351313 0.000000 C10H14ClOPS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.6631609999999 AuxInfo=1/0/N:13,14,11,12,15,9,1,2;10,7,8,6,5,4,3/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;7.1/rA:29ClS1S1POCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s2;s8;s9;s9;s11;s12;s1s13s14;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6539319 0.1839964 0.1684882 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= 9045 NPrTT= 42548 LenC2= 7717 LenP2D= 22912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.15D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2060.77294857789 -2060.68692107752 0.086027500370 -2061.03250278549 -0.345581707972 -2061.08458745064 -0.052084665150 -2061.17138216645 -0.086794715809 -2061.17352646813 -0.002144301679 -2061.17509222389 -0.001565755763 -2061.17527129950 -0.000179075607 -2061.17530639396 -0.000035094457 -2061.17534195076 -0.000035556809 -2061.17534006396 0.000001886807 -2061.17534239853 -0.000002334576 -2061.17534274162 -0.000000343082 -2061.17534290558 -0.000000163959 -2061.17534291208 -0.000000006500 -2061.17534291274 -0.000000000662 -2061.17534291280 -0.000000000057 -2061.17534291281 -0.000000000011 -2061.17534291285 -0.000000000045 -2061.17534291 19 2.054208715540e+03 -7.748360203842e+03 2.196345164759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138699. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.11D-14 1.11D-09 XBig12= 5.28D+02 1.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.11D-14 1.11D-09 XBig12= 1.47D+02 2.01D+00. 87 vectors produced by pass 2 Test12= 1.11D-14 1.11D-09 XBig12= 1.24D+00 1.27D-01. 87 vectors produced by pass 3 Test12= 1.11D-14 1.11D-09 XBig12= 6.65D-04 4.46D-03. 63 vectors produced by pass 4 Test12= 1.11D-14 1.11D-09 XBig12= 1.70D-07 5.12D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.11D-09 XBig12= 2.22D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.11D-09 XBig12= 4.11D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.197 2.358 177.029 -13.428 15.134 136.504 444.279 -8.318 373.960 -39.066 86.880 330.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1506.900S 2017-04-27T15:06:29.000+02:00 -100.70679 -88.10200 -88.05983 -76.46350 -18.79449 -9.97613 -9.96444 -9.95406 -9.94189 -9.93077 -9.92967 -9.92865 -9.92794 -9.91085 -9.89932 -9.18581 -7.70242 -7.66032 -7.01157 -6.99790 -6.99745 -6.43631 -5.72513 -5.72164 -5.71184 -5.68662 -5.67363 -5.67217 -4.65355 -4.65268 -4.65031 -0.93991 -0.81824 -0.77503 -0.74254 -0.70985 -0.69953 -0.69814 -0.66533 -0.63243 -0.59508 -0.57256 -0.56949 -0.54087 -0.51390 -0.46602 -0.44509 -0.43836 -0.43365 -0.42657 -0.41898 -0.40645 -0.39711 -0.38252 -0.37179 -0.36409 -0.36059 -0.34908 -0.34151 -0.33622 -0.33166 -0.32699 -0.32495 -0.31431 -0.29705 -0.28068 -0.27237 -0.25139 -0.24750 -0.23621 -0.21975 -0.20839 -0.20630 -0.10603 -0.05720 -0.05125 -0.03560 -0.01947 -0.01331 0.00063 0.04240 0.06653 0.07502 0.08226 0.09372 0.09458 0.10957 0.12117 0.13499 0.14045 0.14317 0.14929 0.15360 0.15891 0.16428 0.16508 0.17535 0.18083 0.18413 0.19314 0.20423 0.21243 0.24388 0.25162 0.25354 0.25505 0.25910 0.27207 0.27892 0.28630 0.29359 0.31047 0.31762 0.32302 0.32851 0.33473 0.33701 0.35469 0.37344 0.37649 0.38377 0.39240 0.39456 0.39593 0.40439 0.41076 0.41602 0.43038 0.45576 0.46861 0.47714 0.49836 0.51313 0.52075 0.53963 0.57142 0.59238 0.59851 0.60919 0.62081 0.62493 0.63049 0.64303 0.68174 0.69123 0.70069 0.71584 0.73709 0.76584 0.78278 0.79409 0.81809 0.83867 0.86844 0.88618 0.89477 0.91728 0.92604 0.93713 0.94461 0.96334 0.97178 1.02311 1.02895 1.05154 1.06066 1.06987 1.07670 1.08546 1.10141 1.12000 1.13646 1.15321 1.19909 1.23188 1.26395 1.31286 1.44445 1.55808 4.65096 4.69346 4.74554 5.12774 5.13561 5.16444 5.17562 5.22718 5.23568 5.87107 5.90227 5.90613 6.29323 7.30066 7.42297 8.79648 22.25622 22.47507 22.48818 22.51010 22.55054 22.60842 22.61009 22.61466 22.65927 22.75470 41.45141 166.66774 191.49040 191.66578 217.69579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S S P O C C C C C C C C C C H H H H H H H H H H H H H H -0.050511 -0.002454 -0.208190 0.458049 -0.448925 -0.622564 -0.618335 -0.214695 -0.178921 -0.655371 -0.209872 -0.175626 -0.193978 -0.194109 -0.091262 0.288430 0.256309 0.230390 0.235641 0.249005 0.202363 0.225952 0.206053 0.236997 0.234100 0.251962 0.270341 0.258708 0.260513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S S P O C C C C C C C C C C -0.050511 -0.002454 -0.208190 0.458049 -0.448925 -0.077825 0.096701 0.213621 -0.178921 0.021779 0.042090 0.094715 0.064730 0.066404 -0.091262 0.00000 -1.54870392e+00 7.96309437e-01 1.06405140e+00 2.71197329e+02 2.35795728e+00 1.77029464e+02 -1.34277098e+01 1.51339713e+01 1.36503822e+02 -2.9426 -0.0029 -0.0022 -0.0013 7.3088 9.5930 17.7355 30.8814 43.5536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7565 30.6798 43.5058 48.5508 69.1284 82.0862 91.8902 109.8547 123.1383 144.8310 175.8043 199.5900 211.0134 236.0285 245.7443 257.9631 292.4170 312.1710 325.6618 339.1399 349.9147 410.1517 428.3050 486.7975 507.8045 536.1362 618.6202 638.5572 673.1054 695.9113 716.6528 780.8208 814.0895 819.8172 823.1035 869.6735 947.1912 961.6381 989.2671 992.0174 1016.3495 1040.8651 1050.1819 1064.7308 1071.1308 1101.2289 1102.5173 1128.2528 1180.8905 1241.5556 1256.8992 1274.8929 1283.2417 1352.5216 1359.9146 1381.3640 1394.5794 1398.7731 1426.2401 1453.2395 1456.8103 1467.7562 1477.6469 1483.2890 1489.1317 1571.9736 1574.9815 2956.1865 2993.3175 2995.0827 3017.2040 3020.2919 3082.8066 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