Gaussian 09 GINC-KIMIK2065 CBGUSER 000186154 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.18969999999996 0 1 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1707.inp" -scrdir="/scratch/" chk=000186154.chk nprocshared=4 mem=3GB #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 000186154 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 35 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 3 3 3 3 4 4 4 4 5 5 5 5 12 12 13 13 14 15 18 18 18 19 19 19 20 20 20 16 17 6 7 13 18 8 9 14 19 10 11 15 20 14 15 16 17 16 17 21 22 23 24 25 26 27 28 29 1.6968 1.7043 1.4414 1.4432 1.7916 1.7434 1.4429 1.4451 1.7989 1.7376 1.4448 1.4441 1.7928 1.7382 1.339 1.3473 1.4026 1.4068 1.4155 1.4061 1.0986 1.1037 1.1006 1.1056 1.1024 1.1007 1.101 1.1029 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 6 6 6 7 7 13 8 8 8 9 9 14 10 10 10 11 11 15 14 3 3 16 4 4 12 5 5 12 1 1 13 2 2 13 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 13 18 13 18 18 9 14 19 14 19 19 11 15 20 15 20 20 15 16 17 17 12 16 16 12 17 17 13 14 14 13 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 119.142 108.7403 109.2633 106.566 109.8392 101.8641 119.8575 106.5243 110.1069 105.6695 108.7017 104.8627 118.8714 107.2691 110.216 106.6341 109.5518 103.0323 119.9963 122.5462 119.3936 117.9956 110.5427 127.5387 121.8899 109.6437 128.9417 121.3953 122.2181 118.7683 119.0047 121.0236 119.3384 119.6313 114.1519 112.2391 113.7989 104.5685 106.5729 104.6322 114.7288 112.564 113.5736 104.3742 105.4116 105.2591 113.7085 114.0037 112.7251 105.8853 104.9425 104.7013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 18 18 6 6 6 7 7 7 13 13 13 8 8 9 9 19 19 8 8 8 9 9 9 14 14 14 10 10 11 11 20 20 10 10 10 11 11 11 15 15 15 15 15 14 14 3 3 17 17 3 3 16 16 4 4 12 12 5 5 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 14 14 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 16 17 16 17 16 17 21 22 23 21 22 23 21 22 23 12 16 12 16 12 16 24 25 26 24 25 26 24 25 26 12 17 12 17 12 17 27 28 29 27 28 29 27 28 29 4 16 5 17 1 14 1 14 2 15 2 15 1 13 1 13 2 13 2 13 11.2938 -165.7214 140.894 -36.1212 -103.9997 78.9851 -60.9895 57.7725 176.367 166.5956 -74.6424 43.9522 53.9196 172.6815 -68.7239 73.2516 -104.81 -158.2453 23.6931 -43.4746 138.4638 -75.0416 44.1247 163.614 151.8302 -89.0035 30.4858 39.1959 158.3622 -82.1485 50.8316 -127.563 179.1916 0.797 -65.4891 116.1162 174.0347 -64.4452 54.7437 41.4402 162.9603 -77.8507 -71.7639 49.7563 168.9452 179.7351 -2.0751 -176.3622 2.1751 6.6902 -174.4068 -176.2549 2.648 -6.3566 174.5904 176.4927 -2.5603 -3.5772 177.4816 178.5607 -0.3805 -0.6635 178.4056 -178.8922 0.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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= 12561 NPrTT= 60473 LenC2= 10391 LenP2D= 30767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.59D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00263 0.00471 0.00728 0.01004 0.01093 0.01231 0.01357 0.01453 0.01807 0.01870 0.02429 0.02908 0.03661 0.06331 0.06670 0.06742 0.06804 0.06898 0.07047 0.07281 0.07798 0.08756 0.08845 0.09012 0.09258 0.10416 0.11710 0.11722 0.12376 0.14723 0.15169 0.15875 0.15996 0.16002 0.16003 0.16019 0.16065 0.16264 0.16956 0.17961 0.18185 0.21167 0.23464 0.24676 0.24961 0.25016 0.25116 0.25612 0.25800 0.26388 0.26865 0.27361 0.28231 0.31222 0.31507 0.32058 0.33142 0.33287 0.33377 0.33408 0.33455 0.33549 0.33731 0.33835 0.33920 0.34596 0.35709 0.40274 0.41693 0.44842 0.46409 0.47812 0.54581 0.55428 0.57657 0.93707 0.97549 0.98455 0.98765 0.99731 RFO step: Lambda=-2.62650832D-07. 1 2 3 0.00204639 0.00000208 0.00000000 0.00000137 0.00000013 0.00000013 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 A51 A52 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 3.37987 3.41645 3.06143 3.06918 3.85146 3.61322 3.07687 3.08044 3.72858 3.62450 3.07506 3.07614 3.77511 3.61443 2.52163 2.51998 2.67362 2.67568 2.67673 2.66153 2.07630 2.07762 2.07513 2.07297 2.07769 2.07279 2.07472 2.07586 2.07734 2.08533 1.91895 1.88536 1.85352 1.92171 1.77363 2.11730 1.89306 1.89766 1.86905 1.89538 1.75745 2.11628 1.82174 1.87994 1.89325 1.90855 1.82119 2.09423 2.12457 2.06880 2.08607 1.99377 2.14276 2.14612 1.95335 2.18841 2.13806 2.16984 2.07055 2.04256 2.14328 2.08300 2.05672 1.85477 1.82636 1.87016 1.95824 1.97853 1.96321 1.86933 1.79719 1.87996 1.97159 1.95672 1.97619 1.87079 1.85867 1.82490 1.97874 1.96151 1.95700 0.10831 -2.93986 2.38751 -0.66066 -1.88569 1.34932 -0.93220 1.14274 -3.05263 3.04569 -1.16256 0.92526 1.08663 -3.12162 -1.03380 2.02600 -1.14978 -1.94425 1.16316 0.03544 -3.14034 -0.85745 1.22517 -2.96544 3.08920 -1.11135 0.98122 1.12962 -3.07094 -0.97837 -0.06175 -3.11673 2.21711 -0.83787 -2.03290 1.19530 -3.02497 -0.90184 1.17278 0.92671 3.04984 -1.15873 -1.09581 1.02732 3.10194 3.07540 -0.03193 -3.02068 0.03719 0.18824 -2.97674 -3.04767 0.07054 -0.17840 2.98406 3.05449 -0.06623 -0.00707 -3.12666 3.09737 -0.02222 -0.06308 3.05838 -3.10938 0.01209 -0.00001 0.00004 -0.00001 -0.00008 -0.00006 0.00010 0.00011 -0.00001 -0.00008 0.00003 0.00002 0.00003 -0.00009 0.00006 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00002 0.00000 -0.00005 0.00002 0.00006 0.00004 0.00003 -0.00012 0.00004 0.00004 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00030 -0.00004 -0.00006 -0.00013 -0.00034 0.00048 0.00020 -0.00012 -0.00060 0.00021 0.00004 0.00008 -0.00041 0.00035 -0.00021 0.00019 -0.00005 0.00019 0.00023 -0.00009 0.00000 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00017 -0.00045 -0.00001 0.00026 0.00007 -0.00004 0.00058 0.00005 -0.00052 -0.00004 -0.00003 -0.00013 0.00012 0.00013 0.00030 -0.00002 -0.00046 -0.00005 0.00025 -0.00024 0.00001 0.00034 -0.00052 0.00016 0.00018 -0.00012 -0.00003 0.00007 0.00007 -0.00013 -0.00005 0.00000 0.00005 -0.00020 -0.00027 0.00025 -0.00004 0.00014 0.00008 0.00020 -0.00005 -0.00016 -0.00001 -0.00004 0.00005 -0.00007 -0.00002 -0.00006 0.00015 -0.00001 -0.00003 -0.00122 -0.00152 -0.00112 -0.00142 -0.00081 -0.00111 0.00007 -0.00019 -0.00012 0.00025 -0.00002 0.00005 0.00012 -0.00014 -0.00007 0.00007 -0.00039 0.00005 -0.00041 -0.00018 -0.00064 -0.00018 -0.00012 -0.00015 -0.00014 -0.00008 -0.00011 0.00047 0.00053 0.00050 0.00034 -0.00009 0.00045 0.00002 0.00033 -0.00010 -0.00060 -0.00047 -0.00053 -0.00052 -0.00038 -0.00045 -0.00062 -0.00048 -0.00055 -0.00026 0.00022 -0.00046 -0.00005 -0.00116 -0.00053 -0.00086 -0.00024 0.00061 0.00070 0.00030 0.00039 0.00101 0.00042 0.00052 -0.00007 0.00032 0.00023 -0.00017 -0.00026 0.00001 0.00015 0.00002 -0.00005 -0.00015 0.00021 0.00012 -0.00002 -0.00013 0.00004 0.00003 0.00005 -0.00032 0.00004 0.00003 -0.00011 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00007 0.00018 -0.00033 -0.00016 0.00019 0.00006 -0.00006 -0.00011 -0.00004 0.00005 0.00004 0.00017 -0.00017 0.00001 0.00023 -0.00002 0.00011 -0.00018 0.00020 0.00008 -0.00004 -0.00001 -0.00013 0.00028 -0.00012 0.00008 0.00002 -0.00014 -0.00003 -0.00002 0.00004 -0.00003 -0.00003 0.00007 -0.00012 -0.00016 0.00013 -0.00001 0.00007 0.00006 -0.00012 -0.00006 0.00004 0.00019 0.00007 -0.00014 -0.00022 0.00002 0.00020 -0.00008 0.00005 0.00003 -0.00178 -0.00205 -0.00168 -0.00195 -0.00151 -0.00177 0.00002 -0.00012 -0.00007 0.00004 -0.00010 -0.00005 0.00012 -0.00002 0.00003 -0.00003 0.00084 -0.00016 0.00071 -0.00003 0.00084 0.00047 0.00060 0.00043 0.00055 0.00068 0.00051 0.00041 0.00054 0.00036 0.00003 0.00062 -0.00018 0.00041 -0.00016 0.00043 -0.00073 -0.00092 -0.00078 -0.00077 -0.00097 -0.00082 -0.00070 -0.00090 -0.00076 0.00047 -0.00041 0.00007 -0.00049 -0.00083 -0.00123 -0.00057 -0.00097 0.00145 0.00043 0.00119 0.00017 -0.00020 0.00018 0.00075 0.00112 -0.00102 -0.00003 -0.00038 0.00060 -0.00030 0.00012 -0.00004 -0.00018 -0.00049 0.00069 0.00031 -0.00013 -0.00073 0.00025 0.00007 0.00013 -0.00073 0.00038 -0.00018 0.00008 0.00000 0.00017 0.00022 -0.00007 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00006 0.00036 -0.00078 -0.00016 0.00044 0.00013 -0.00010 0.00046 0.00001 -0.00048 0.00000 0.00015 -0.00029 0.00013 0.00036 0.00028 0.00008 -0.00064 0.00014 0.00033 -0.00028 0.00000 0.00021 -0.00024 0.00005 0.00026 -0.00011 -0.00016 0.00004 0.00005 -0.00009 -0.00008 -0.00003 0.00013 -0.00033 -0.00043 0.00038 -0.00004 0.00022 0.00013 0.00008 -0.00011 -0.00013 0.00018 0.00003 -0.00008 -0.00029 0.00001 0.00014 0.00007 0.00004 0.00000 -0.00300 -0.00357 -0.00280 -0.00337 -0.00232 -0.00289 0.00009 -0.00031 -0.00019 0.00029 -0.00011 0.00001 0.00025 -0.00016 -0.00004 0.00004 0.00045 -0.00011 0.00030 -0.00021 0.00020 0.00029 0.00048 0.00027 0.00041 0.00060 0.00040 0.00088 0.00107 0.00086 0.00038 0.00053 0.00027 0.00043 0.00018 0.00033 -0.00133 -0.00139 -0.00131 -0.00129 -0.00135 -0.00127 -0.00132 -0.00138 -0.00130 0.00022 -0.00019 -0.00039 -0.00054 -0.00199 -0.00176 -0.00143 -0.00120 0.00205 0.00113 0.00148 0.00055 0.00081 0.00060 0.00126 0.00105 -0.00070 0.00020 -0.00055 0.00035 3.37958 3.41657 3.06139 3.06901 3.85097 3.61391 3.07718 3.08030 3.72785 3.62475 3.07513 3.07627 3.77438 3.61482 2.52145 2.52006 2.67363 2.67585 2.67695 2.66146 2.07630 2.07764 2.07509 2.07297 2.07770 2.07282 2.07471 2.07587 2.07734 2.08539 1.91931 1.88458 1.85336 1.92216 1.77375 2.11720 1.89353 1.89768 1.86857 1.89538 1.75760 2.11599 1.82187 1.88029 1.89353 1.90864 1.82054 2.09437 2.12489 2.06852 2.08607 1.99398 2.14252 2.14616 1.95360 2.18831 2.13790 2.16989 2.07060 2.04247 2.14320 2.08297 2.05685 1.85444 1.82593 1.87054 1.95820 1.97874 1.96334 1.86941 1.79708 1.87983 1.97177 1.95675 1.97610 1.87050 1.85868 1.82504 1.97881 1.96155 1.95700 0.10531 -2.94343 2.38471 -0.66403 -1.88800 1.34644 -0.93211 1.14242 -3.05282 3.04597 -1.16268 0.92526 1.08688 -3.12178 -1.03384 2.02604 -1.14933 -1.94436 1.16346 0.03523 -3.14013 -0.85716 1.22565 -2.96517 3.08962 -1.11075 0.98161 1.13050 -3.06987 -0.97750 -0.06137 -3.11620 2.21739 -0.83744 -2.03272 1.19563 -3.02630 -0.90323 1.17147 0.92541 3.04849 -1.16000 -1.09713 1.02594 3.10064 3.07562 -0.03212 -3.02108 0.03665 0.18625 -2.97850 -3.04910 0.06934 -0.17635 2.98518 3.05597 -0.06568 -0.00625 -3.12606 3.09863 -0.02117 -0.06378 3.05858 -3.10993 0.01243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000028 0.009738 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.790567e-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 3 3 3 3 4 4 4 4 5 5 5 5 12 12 13 13 14 15 18 18 18 19 19 19 20 20 20 16 17 6 7 13 18 8 9 14 19 10 11 15 20 14 15 16 17 16 17 21 22 23 24 25 26 27 28 29 1.7886 1.8079 1.62 1.6241 2.0381 1.912 1.6282 1.6301 1.9731 1.918 1.6273 1.6278 1.9977 1.9127 1.3344 1.3335 1.4148 1.4159 1.4165 1.4084 1.0987 1.0994 1.0981 1.097 1.0995 1.0969 1.0979 1.0985 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A51 A52 6 6 6 7 7 13 8 8 8 9 9 14 10 10 10 11 11 15 14 3 3 16 4 4 12 5 5 12 1 1 13 2 2 13 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 13 18 13 18 18 9 14 19 14 19 19 11 15 20 15 20 20 15 16 17 17 12 16 16 12 17 17 13 14 14 13 15 15 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 119.4808 109.948 108.0233 106.1989 110.106 101.6213 121.3122 108.4644 108.7281 107.0886 108.5971 100.6944 121.2539 104.3779 107.7124 108.4755 109.3521 104.3462 119.9906 121.7287 118.5335 119.5231 114.2349 122.7711 122.9634 111.9186 125.3869 122.5016 124.3229 118.6339 117.0301 122.8009 119.3469 117.8415 106.2704 104.6429 107.1523 112.1988 113.3612 112.4836 107.1046 102.9711 107.7137 112.9638 112.1118 113.2272 107.1882 106.4941 104.5592 113.3732 112.3863 112.1278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 6 6 7 7 18 18 6 6 6 7 7 7 13 13 13 8 8 9 9 19 19 8 8 8 9 9 9 14 14 14 10 10 11 11 20 20 10 10 10 11 11 11 15 15 15 15 15 14 14 3 3 17 17 3 3 16 16 4 4 12 12 5 5 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 14 14 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 16 17 16 17 16 17 21 22 23 21 22 23 21 22 23 12 16 12 16 12 16 24 25 26 24 25 26 24 25 26 12 17 12 17 12 17 27 28 29 27 28 29 27 28 29 4 16 5 17 1 14 1 14 2 15 2 15 1 13 1 13 2 13 2 6.2059 -168.4418 136.7945 -37.8533 -108.0418 77.3104 -53.4111 65.4739 -174.9028 174.505 -66.61 53.0133 62.2593 -178.8556 -59.2324 116.0813 -65.8773 -111.3974 66.644 2.0306 -179.928 -49.1284 70.1973 -169.9072 176.9984 -63.6759 56.2196 64.7226 -175.9516 -56.0562 -3.5378 -178.5754 127.0311 -48.0065 -116.4766 68.4859 -173.3182 -51.6716 67.1953 53.0963 174.7429 -66.3902 -62.7853 58.8614 177.7283 176.2075 -1.8297 -173.0725 2.1309 10.7855 -170.5545 -174.6184 4.0416 -10.2218 170.9739 175.0095 -3.7949 -0.405 -179.1442 177.4662 -1.2729 -3.6145 175.2326 -178.1544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.18969999999996 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425110 0.000000 3.276462 3.170463 0.000000 3.329993 6.232773 5.691562 0.000000 6.221548 3.369290 5.656963 5.080862 0.000000 2.708863 4.573535 1.441397 5.703862 6.753366 0.000000 4.520922 2.777342 1.443194 6.603593 5.670426 2.487259 0.000000 4.115447 6.739253 6.309361 1.442880 5.368828 6.273865 7.011196 0.000000 2.793813 6.906781 5.746392 1.445087 6.261794 5.466006 6.870504 2.499256 0.000000 6.638292 4.442455 6.525270 5.037702 1.444818 7.555052 6.766982 5.502641 6.192209 0.000000 6.946257 2.778725 5.668398 6.339075 1.444137 6.943174 5.402590 6.655604 7.422528 2.487561 0.000000 3.940364 3.950698 4.592046 2.592196 2.579453 5.243888 5.136180 3.108680 3.717455 2.907926 3.755947 0.000000 2.717382 2.711972 1.791593 4.150018 4.155928 2.635673 2.601352 4.809321 4.494338 4.922277 4.507959 2.804468 0.000000 2.682281 4.452270 4.105450 1.798896 3.868544 4.426091 4.933396 2.606611 2.593939 4.161488 4.916462 1.339016 2.428270 0.000000 4.454632 2.688880 4.076432 3.888464 1.792833 5.047694 4.353161 4.358124 4.880981 2.615276 2.604244 1.347323 2.431487 2.326398 0.000000 1.696783 3.992751 2.807313 2.888378 4.537500 3.025155 3.820672 3.660980 3.106170 5.050373 5.261418 2.408175 1.402631 1.415522 2.760961 0.000000 3.996107 1.704273 2.768167 4.536427 2.891439 3.909198 3.008176 5.094012 5.224461 3.818866 3.103651 2.401315 1.406754 2.749927 1.406126 2.408058 0.000000 4.095413 3.459624 1.743443 6.467713 6.104290 2.602949 2.613476 7.360795 6.390785 6.738101 5.964813 5.301122 2.744766 4.902534 4.692769 3.704314 3.417971 0.000000 4.732049 6.748608 6.797939 1.737599 4.917172 7.032068 7.694122 2.612456 2.591867 4.387328 6.275842 2.950389 5.125476 2.803358 4.211683 4.068959 5.167202 7.272032 0.000000 6.788917 4.462711 6.488937 5.240278 1.738176 7.427510 6.351433 5.048656 6.593241 2.616180 2.605166 3.106835 4.987416 4.345444 2.764226 5.180140 3.887214 7.295689 5.221600 0.000000 3.740909 4.078597 2.411230 6.061408 6.240583 2.941809 3.562679 7.113774 5.830639 6.657725 6.284111 5.182906 2.927299 4.660640 4.784121 3.533685 3.705970 1.098644 6.757554 7.510969 0.000000 4.784911 4.313689 2.390439 7.434575 7.158397 2.892167 3.029763 8.314923 7.239654 7.814717 6.924907 6.385410 3.750891 5.925707 5.773833 4.658281 4.463751 1.103675 8.295673 8.331238 1.742160 0.000000 4.906606 2.870627 2.408198 6.859335 5.662356 3.562646 2.838455 7.752353 6.957093 6.290747 5.321003 5.327320 3.056044 5.198445 4.502642 4.191703 3.259432 1.100572 7.471951 6.983527 1.762967 1.744432 0.000000 5.249676 6.258763 6.819389 2.418438 4.023263 7.267120 7.567821 3.067723 3.521283 3.368982 5.411537 2.527396 5.061831 2.899813 3.651896 4.247930 4.801775 7.262008 1.105591 4.351334 6.839068 8.333065 7.305589 0.000000 5.582196 7.766679 7.822646 2.388402 5.697164 7.984257 8.698120 2.819497 3.121941 5.089744 7.105351 3.883598 6.156489 3.771592 5.164228 5.052247 6.189151 8.353914 1.102369 5.772357 7.831915 9.368426 8.571133 1.744327 0.000000 4.812281 6.968342 6.909257 2.400115 5.368037 7.134875 7.928335 3.553268 2.736246 4.687075 6.635961 3.498538 5.327258 3.244552 4.622163 4.298424 5.442521 7.133782 1.100694 5.957096 6.480932 8.121712 7.330149 1.755179 1.750837 0.000000 6.916168 4.285939 6.295037 5.749526 2.402559 7.231910 5.942771 5.429511 7.053591 3.571569 2.812304 3.626745 4.989147 4.720562 3.106114 5.339739 3.918421 7.261279 6.007082 1.100965 7.624254 8.234978 6.967131 5.238315 6.581435 6.776332 0.000000 6.386433 5.057435 6.601910 4.466248 2.407780 7.361014 6.623782 4.099836 5.873941 2.981613 3.552264 2.764801 4.997249 3.879338 2.916511 4.896314 4.135950 7.523860 4.495099 1.102921 7.646643 8.577513 7.358843 3.713240 4.935326 5.357230 1.758773 0.000000 7.845198 5.325977 7.552054 6.064346 2.391136 8.521559 7.368154 5.814672 7.456963 2.893821 3.051611 4.061693 6.058857 5.331756 3.764071 6.241426 4.908365 8.287688 5.822226 1.102547 8.492262 9.321799 7.902885 4.863477 6.243527 6.553707 1.747490 1.746209 0.000000 0.2527287 0.2412849 0.1347336 -18.77706 -18.77512 -18.76909 -18.76660 -18.76213 -18.75921 -14.09041 -10.05101 -10.05028 -10.01909 -10.01904 -10.00947 -9.95966 -9.95124 -9.94553 -9.24123 -9.23571 -7.96225 -7.94961 -7.94699 -7.06724 -7.06183 -7.05363 -7.05087 -7.04825 -7.04507 -5.98197 -5.97905 -5.97740 -5.96923 -5.96663 -5.96638 -5.96488 -5.96365 -5.96233 -1.12532 -1.11301 -1.11034 -1.00072 -0.98728 -0.98557 -0.97213 -0.89320 -0.88487 -0.80536 -0.79882 -0.77301 -0.76454 -0.74538 -0.69352 -0.66472 -0.65908 -0.59111 -0.58248 -0.56092 -0.54995 -0.53010 -0.52367 -0.49079 -0.48207 -0.47338 -0.46621 -0.45580 -0.45210 -0.44418 -0.44225 -0.43790 -0.42099 -0.41085 -0.40798 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6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22395 0.97568 1.00756 1.11195 0.91119 1.80126 1.78590 1.80073 0.22616 0.22788 0.22695 0.91937 0.71903 0.90307 0.79035 0.53350 0.88850 0.74386 1.22395 0.97557 1.00778 1.10815 0.91744 1.80024 1.78671 1.80107 0.22643 0.22783 0.22689 0.90416 0.72887 0.90769 0.78831 0.55524 0.89374 0.74089 1.22759 0.97464 1.00655 1.14782 0.39953 1.79895 1.80137 1.80048 0.20883 0.20688 0.20804 0.73667 0.76993 0.75774 0.48144 0.18984 0.39900 0.74090 1.22758 0.97474 1.00640 1.15176 0.41268 1.79998 1.79988 1.80077 0.20796 0.20817 0.20759 0.75427 0.74730 0.76068 0.38784 0.36742 0.29641 0.74089 1.22759 0.97469 1.00637 1.15278 0.39582 1.80012 1.80017 1.80043 0.20781 0.20791 0.20794 0.75511 0.75226 0.75675 0.34305 0.33967 0.36487 1.13256 0.85900 0.95938 1.03089 1.18722 1.00538 1.21757 0.42517 0.27648 0.44458 1.13255 0.85903 0.95789 1.03324 1.20662 1.06348 1.13956 0.44162 0.32202 0.38167 1.13254 0.85904 0.95755 1.02818 1.19968 1.20932 0.99968 0.42981 0.45668 0.27946 1.13253 0.85905 0.95559 1.02649 1.15914 1.05775 1.19835 0.40569 0.33190 0.44825 1.13254 0.85906 0.95691 1.03142 1.13429 1.20665 1.06803 0.38126 0.44868 0.33147 1.13253 0.85904 0.95582 1.02908 1.14832 1.03485 1.23306 0.39265 0.31642 0.47042 1.15967 0.83031 0.88112 0.73725 1.18479 0.94280 0.82555 0.29055 -0.23749 0.27072 1.17423 0.81379 0.73739 0.48070 0.89718 0.91510 0.83961 -0.04791 -0.22344 0.21806 1.17426 0.81378 0.75079 0.54068 0.90399 0.88396 0.83554 0.06359 0.08644 0.20882 1.17423 0.81378 0.74667 0.55186 0.90533 0.87952 0.84535 0.06039 0.10876 0.20667 1.17433 0.81373 0.73695 0.79926 0.92119 0.88011 0.80103 -0.04817 -0.06730 0.23631 1.17433 0.81371 0.73689 0.77497 0.92246 0.87334 0.80574 -0.04017 -0.08144 0.22819 1.17406 0.81425 0.72525 0.77514 0.96566 0.97965 0.85764 0.24497 0.20378 0.08942 1.17404 0.81428 0.72639 0.78387 0.90680 0.99242 0.91001 0.16051 0.21796 0.14092 1.17405 0.81427 0.72616 0.77896 0.94434 0.98729 0.87424 0.19130 0.22636 0.10515 0.49761 0.22259 0.49460 0.18655 0.49503 0.22004 0.49120 0.19325 0.49455 0.20575 0.49619 0.22050 0.49583 0.22235 0.49439 0.20888 0.49506 0.19795 0.8595 -1.3859 3.1997 3.5913 -146.0863 -184.1140 -153.1191 1.8912 -18.5640 15.8395 15.0202 -23.0075 7.9874 1.8912 -18.5640 15.8395 37.8644 -61.9717 -21.6900 -3.2553 -20.1329 51.1375 -12.5467 -15.4221 -19.9667 61.4580 -4566.5496 -4897.0891 -598.6924 66.1992 -316.5382 -75.7823 100.6031 -91.8139 74.5615 -1492.2106 -908.7373 -842.5562 166.6446 -53.9233 -20.1362 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 0 373.18969999999996 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666194 0.000000 3.517413 3.392467 0.000000 3.342769 6.523701 6.006843 0.000000 6.525058 3.453212 6.012509 5.476740 0.000000 2.972181 4.977362 1.620041 6.043637 7.282189 0.000000 4.889284 3.068145 1.624142 7.013414 6.034303 2.802167 0.000000 3.509054 7.305679 6.341516 1.628210 6.510325 6.083163 7.235921 0.000000 3.491819 7.159417 6.433554 1.630098 6.304801 6.364307 7.688467 2.840248 0.000000 6.941609 4.999818 7.163807 5.073731 1.627254 8.241486 7.341069 6.129900 5.946217 0.000000 7.214024 3.341475 6.282986 6.537066 1.627825 7.698467 6.322343 7.739171 7.056691 2.836620 0.000000 4.028276 4.044409 4.816323 2.799125 2.785307 5.588041 5.406103 3.839064 3.780303 2.920603 3.909346 0.000000 2.838007 2.836682 2.038103 4.278182 4.323734 3.005217 2.939148 4.894844 4.856213 5.270696 4.843502 2.789164 0.000000 2.762858 4.562263 4.325674 1.973080 4.069986 4.750591 5.214120 2.929004 2.905253 4.222058 5.045346 1.334390 2.414456 0.000000 4.555039 2.783529 4.295028 4.076631 1.997702 5.401661 4.625450 5.028241 4.926961 2.872839 2.949861 1.333515 2.418912 2.310364 0.000000 1.788551 4.137144 3.031251 2.987472 4.754960 3.353328 4.133224 3.591416 3.568690 5.291077 5.494591 2.417397 1.414820 1.416466 2.772117 0.000000 4.130912 1.807907 2.985895 4.725305 3.038610 4.272289 3.308990 5.522533 5.426949 4.215855 3.523259 2.404217 1.415909 2.757830 1.408420 2.445572 0.000000 4.463287 3.646814 1.912033 6.909142 6.475717 2.863076 2.903227 7.564967 6.954436 7.726726 6.273149 5.638498 3.062636 5.253196 4.996695 4.047656 3.693092 0.000000 5.157769 6.993838 7.317934 1.918001 4.954331 7.637124 8.096911 2.887072 2.886193 4.020121 6.139290 2.953747 5.374960 2.996049 4.237190 4.363878 5.334105 8.166075 0.000000 7.434677 3.660304 6.391933 6.636303 1.912675 7.705783 5.931604 7.320183 7.732038 2.863583 2.893372 3.978149 5.039262 5.162809 3.089119 5.674056 3.741321 7.140307 6.137038 0.000000 3.985071 4.293632 2.457691 6.468119 6.683224 2.992178 3.789368 7.206902 6.285355 7.779508 6.490568 5.546543 3.171233 5.008230 5.115922 3.820919 3.974440 1.098730 7.816961 7.593424 0.000000 5.190760 4.410895 2.434633 7.876848 7.460967 3.063806 3.118097 8.420928 7.911215 8.762264 7.218874 6.680997 4.015686 6.256726 6.016437 4.985463 4.667601 1.099431 9.201472 7.983130 1.824488 0.000000 5.095878 2.901796 2.469845 7.109331 5.833094 3.766463 3.051067 7.908306 7.210014 7.189183 5.437506 5.455661 3.153857 5.330231 4.616197 4.318047 3.341014 1.098113 8.144818 6.492730 1.835729 1.827015 0.000000 5.462228 6.822671 7.314784 2.473805 4.669133 7.696825 7.894133 2.999611 3.787054 3.701689 6.050744 2.891060 5.389984 3.149221 4.077852 4.511341 5.229585 8.345617 1.096971 5.552656 8.132238 9.358578 8.289749 0.000000 5.755872 8.075935 8.233620 2.415415 5.997994 8.416976 9.081743 3.103112 3.045342 4.946204 7.145289 4.036293 6.342448 3.931500 5.329173 5.225883 6.395979 9.067538 1.099467 7.175665 8.642018 10.090798 9.102392 1.831195 0.000000 5.436465 6.618352 7.300024 2.482351 4.360661 7.795840 8.085951 3.786817 3.060277 3.381503 5.370407 2.737555 5.293125 3.072737 3.887543 4.445936 5.068116 7.929783 1.096874 5.783515 7.568646 9.003302 7.791417 1.819975 1.833898 0.000000 7.366604 2.924052 5.815351 7.068701 2.470787 7.220751 5.169114 7.717446 8.110726 3.767949 3.038665 4.347139 4.757486 5.394529 3.233202 5.633059 3.453101 6.512756 6.832414 1.097893 7.092240 7.268079 5.824451 6.299041 7.905788 6.493069 0.000000 7.192819 4.193267 6.450300 6.231133 2.461317 7.607768 5.997422 6.713460 7.494766 2.980527 3.785449 3.803023 5.045883 4.908842 3.184785 5.503635 3.926949 7.456563 5.706695 1.098498 7.882693 8.297491 6.945327 4.975372 6.712772 5.536997 1.835478 0.000000 8.467931 4.512198 7.432244 7.458392 2.433891 8.780650 6.936033 8.193777 8.519112 3.075828 3.102623 4.846121 6.082184 6.098507 4.024544 6.696797 4.746588 8.068149 6.741508 1.099279 8.519854 8.903930 7.345159 6.148813 7.729507 6.310113 1.825670 1.823409 0.000000 0.2200155 0.2160579 0.1196040 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= 242 242 243 243 243 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 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 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= 12561 NPrTT= 60473 LenC2= 10136 LenP2D= 29499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.25D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2927.28576821672 -2925.57414274860 1.711625468123 -2927.47997935671 -1.905836608108 -2927.86590590202 -0.385926545312 -2928.42145674383 -0.555550841807 -2928.44680729946 -0.025350555635 -2928.46279766301 -0.015990363546 -2928.46730595141 -0.004508288398 -2928.46779573969 -0.000489788289 -2928.46785107803 -0.000055338332 -2928.46787070178 -0.000019623755 -2928.46787192536 -0.000001223575 -2928.46794282714 -0.000070901780 -2928.46794323545 -0.000000408313 -2928.46794274020 0.000000495246 -2928.46794397806 -0.000001237857 -2928.46794401129 -0.000000033231 -2928.46794401320 -0.000000001908 -2928.46794401334 -0.000000000141 -2928.46794401334 -0.000000000003 -2928.46794401340 -0.000000000056 -2928.46794401 21 2.924276097106e+03 -1.220991975950e+04 3.716218438755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38166611e-01 -5.45264039e-01 1.25885197e+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 17 16 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021317827 0.046338517 -0.000081666 -0.022436112 -0.044282868 0.005345876 0.051569329 -0.015080187 0.104385324 0.003772151 -0.086431414 0.074347589 -0.014226414 0.062574414 -0.093649037 -0.067614785 0.172060431 -0.054243129 -0.042571199 -0.149215620 -0.115742683 0.082380507 -0.000615078 -0.179908902 -0.091967182 0.157796460 0.064833880 0.120544920 0.046342457 0.145019086 -0.098175214 -0.166890561 0.005434945 -0.005606123 -0.002946154 -0.001588631 0.054959576 0.000757306 0.006903616 -0.019190212 -0.046656878 0.004291921 -0.020013764 0.049843394 -0.007883447 0.020074985 -0.015906696 0.002008909 0.018926091 0.014315357 -0.001119701 -0.027250262 -0.015887325 0.075022261 0.060963530 -0.029124650 0.058628228 0.044047232 0.008414528 -0.073019675 0.005631322 0.005901125 -0.005054599 -0.000578825 0.002331591 -0.010784289 0.005418110 -0.001550136 -0.007256641 -0.006781478 0.000533144 -0.007167022 -0.005729557 0.006568742 -0.009594715 -0.009571317 0.003053769 -0.003417017 -0.008341343 -0.001109681 0.005673569 -0.004030715 0.002693450 0.007714448 -0.002885425 -0.003827439 0.010901502 0.179908902 0.059125341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2928.72278715424 -2928.72281613704 -0.000028982799 -2928.72281110148 0.000005035554 -2928.72281693248 -0.000005830994 -2928.72304854972 -0.000231617239 -2928.72304868943 -0.000000139712 -2928.72304753977 0.000001149662 -2928.72304920978 -0.000001670013 -2928.72304945297 -0.000000243186 -2928.72304946335 -0.000000010382 -2928.72304946381 -0.000000000460 -2928.72304946388 -0.000000000072 -2928.72304946388 0.000000000004 -2928.72304946388 -0.000000000007 -2928.72304946 14 2.919532818661e+03 -1.187491179311e+04 3.552749121729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.773158 -100.759417 -88.334153 -88.320389 -88.311857 -18.803288 -18.802061 -18.790767 -18.790055 -18.779538 -18.779450 -14.098293 -10.059718 -10.055811 -10.040855 -10.038442 -10.031407 -9.984827 -9.976585 -9.960145 -9.251937 -9.238024 -7.925786 -7.912372 -7.903777 -7.078350 -7.064814 -7.064111 -7.062745 -7.050005 -7.048548 -5.945571 -5.943969 -5.942862 -5.932140 -5.930379 -5.929539 -5.923406 -5.922034 -5.920847 -1.009981 -0.998454 -0.987767 -0.970735 -0.917632 -0.903817 -0.892460 -0.871093 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121.098148 121.098064 121.098020 29.118515 29.118949 29.119064 29.119363 29.119384 29.119454 22.043754 15.955243 15.955277 15.953586 15.953139 15.955008 15.953860 15.954021 15.953766 21.398486 21.398725 18.406445 18.405952 18.406091 20.478671 20.478328 20.497358 20.499116 20.498252 20.499489 17.468547 17.474764 17.476646 17.468335 17.474303 17.475925 17.468883 17.474274 17.475693 2.608745 2.450387 2.491034 2.172070 2.856143 2.849423 2.857710 2.317297 2.441730 2.476328 2.252587 1.927687 1.932470 1.956550 1.856526 2.097528 2.207340 2.502792 2.455639 1.507109 1.951001 1.714181 2.099325 1.782933 1.452434 1.883710 1.526503 1.436028 1.818932 2.074170 1.997198 1.584647 1.425706 1.476468 2.199862 1.722459 1.922862 1.959886 1.782620 1.623031 2.334231 2.238182 2.153884 2.076529 2.005882 2.186995 2.189011 2.315694 2.216929 2.366752 2.292677 2.236689 2.281990 2.377441 2.281415 2.352288 2.264428 2.580519 2.168622 1.818029 3.041975 3.215979 3.081775 3.006409 3.040355 2.666649 2.587827 2.650337 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13.872766 13.866710 13.833546 13.871776 13.859253 13.891139 13.846527 13.846603 16.510683 16.547022 16.535947 16.565042 16.511392 16.481395 29.719923 29.743277 29.767042 34.874391 34.913691 57.404532 57.406087 57.398494 57.395520 57.395176 57.402190 57.397216 57.387459 80.070267 105.859074 105.859051 105.859445 105.855946 105.855213 105.856462 495.285043 495.406791 495.432766 562.002638 562.049938 2.919532818661D+03 PT9696.600S Mon Oct 9 23:45:20 2017 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 Cl S S S O O O O O O N C C C C C C C C H H H H H H H H H 0.203106 0.176059 1.143821 1.147652 1.165774 -0.538229 -0.537685 -0.551931 -0.574751 -0.550319 -0.572189 0.114715 0.195299 -0.261841 -0.292547 -0.247433 -0.208027 -0.829812 -0.827199 -0.822123 0.279802 0.318848 0.284921 0.315552 0.299707 0.283308 0.281812 0.296728 0.306984 0.00000 -18.80329 -18.80206 -18.79077 -18.79005 -18.77954 -18.77945 -14.09829 -10.05972 -10.05581 -10.04086 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.77316 -100.75942 -88.33415 -88.32039 -88.31186 -18.80329 -18.80206 -18.79077 -18.79005 -18.77954 -18.77945 -14.09829 -10.05972 -10.05581 -10.04086 -10.03844 -10.03141 -9.98483 -9.97658 -9.96014 -9.25194 -9.23802 -7.92579 -7.91237 -7.90378 -7.07835 -7.06481 -7.06411 -7.06275 -7.05001 -7.04855 -5.94557 -5.94397 -5.94286 -5.93214 -5.93038 -5.92954 -5.92341 -5.92203 -5.92085 -1.00998 -0.99845 -0.98777 -0.97074 -0.91763 -0.90382 -0.89246 -0.87109 -0.85993 -0.78901 -0.76998 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74389 1.22393 0.97586 1.00821 1.11116 0.91892 1.79914 1.78506 1.80203 0.22670 0.22834 0.22702 0.88722 0.70251 0.91760 0.81714 0.58411 0.91505 0.74387 1.22395 0.97557 1.00874 1.10243 0.92983 1.80035 1.78374 1.80251 0.22689 0.22864 0.22707 0.89906 0.68321 0.92262 0.86975 0.58060 0.93384 0.74105 1.22736 0.97795 1.00535 1.13946 0.60552 1.79656 1.79694 1.79733 0.21037 0.20796 0.20916 0.68210 0.71085 0.70327 0.54434 0.28129 0.42566 0.74105 1.22735 0.97809 1.00510 1.13368 0.62528 1.79777 1.79649 1.79672 0.20980 0.20962 0.20785 0.70255 0.68803 0.70920 0.52693 0.45392 0.26309 0.74104 1.22736 0.97788 1.00535 1.13697 0.60530 1.79666 1.79718 1.79727 0.20894 0.20920 0.20920 0.69753 0.70083 0.70228 0.37997 0.43399 0.42994 1.13291 0.85884 0.98497 1.02156 1.12686 0.88765 1.23519 0.44449 0.30637 0.49356 1.13290 0.85887 0.98284 1.02366 1.20344 1.00994 1.03680 0.48585 0.38082 0.38512 1.13290 0.85889 0.98103 1.02296 1.24070 1.08990 0.91954 0.51406 0.42333 0.34245 1.13290 0.85889 0.98065 1.02329 1.21438 1.16548 0.86997 0.50166 0.46798 0.31260 1.13289 0.85888 0.98182 1.02122 0.87892 1.13308 1.24066 0.31693 0.44402 0.50816 1.13290 0.85889 0.98141 1.02395 1.15736 1.05731 1.03556 0.47003 0.41280 0.38923 1.15962 0.83039 0.87989 0.72725 1.16936 0.93890 0.85931 0.24358 -0.19188 0.27991 1.17454 0.81380 0.74501 0.53067 0.82779 0.89370 0.79199 0.05053 -0.28104 0.19671 1.17447 0.81382 0.75077 0.57971 0.87210 0.85174 0.80509 0.06285 0.07590 0.20549 1.17445 0.81388 0.74466 0.59322 0.86832 0.84946 0.81414 0.06095 0.15002 0.19820 1.17443 0.81384 0.73570 0.79897 0.89118 0.85358 0.80876 -0.08746 -0.07107 0.22255 1.17443 0.81384 0.73405 0.76915 0.89989 0.82862 0.82358 -0.11009 -0.07039 0.22800 1.17433 0.81422 0.73708 0.79709 0.93374 0.95604 0.79233 0.21496 0.19028 0.11349 1.17433 0.81418 0.74130 0.78818 0.73972 0.95520 0.98313 0.12213 0.17048 0.22145 1.17432 0.81424 0.73681 0.79408 0.98112 0.91955 0.78280 0.21870 0.19661 0.11035 0.49940 0.21755 0.49903 0.19740 0.49896 0.21986 0.50023 0.21738 0.50024 0.22065 0.49824 0.20388 0.49952 0.22196 0.50028 0.22344 0.49967 0.19849 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 Cl S S S O O O O O O N C C C C C C C C H H H H H H H H H 0.126107 0.057343 0.937498 0.927470 0.943085 -0.492392 -0.500232 -0.525758 -0.527788 -0.516582 -0.519445 0.103668 0.256291 -0.191939 -0.267302 -0.140488 -0.091073 -0.723548 -0.710109 -0.728598 0.283053 0.303568 0.281179 0.282388 0.279103 0.297873 0.278514 0.276274 0.301840 0.00000 -2.51151523e-01 -2.00960595e+00 -1.06956185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6384 -5.1079 -0.2719 5.1548 -147.0000 -178.7921 -165.9456 5.7242 -25.3045 10.5354 16.9126 -14.8795 -2.0330 5.7242 -25.3045 10.5354 -57.5504 -240.9309 -104.1405 -8.2417 -25.8318 17.1557 -13.5245 -50.5480 -79.2044 41.5027 -4960.6940 -5558.1226 -867.5489 306.5769 -599.3062 -221.6252 -40.3408 -418.0972 -193.8683 -1629.2457 -1033.2926 -1156.7922 52.8377 -215.2391 -40.1082 0 -2928.7230495 8.49E-9 4.471E-5 12.5740739,-11.0625567,-1.5115172,4.2558327,-18.8132557,7.8328486 C01 [X(C8H9Cl2N1O6S3)] -0.2511515 -2.0096059 -0.1069562 @ 0.000003314 -0.000011807 -0.000014983 -0.000013279 -0.000034925 -0.000019293 0.000098648 -0.000030066 -0.000113582 -0.000046432 -0.000135858 0.000041789 -0.000079211 0.000084050 0.000008164 -0.000024472 -0.000014045 0.000016725 0.000020357 0.000062873 0.000041136 0.000007250 0.000084185 -0.000072677 -0.000021403 -0.000011263 -0.000006390 0.000020914 0.000001629 0.000045670 0.000008947 -0.000006053 0.000034232 -0.000072722 -0.000020385 -0.000024016 -0.000083621 -0.000012051 -0.000034531 0.000035687 0.000106786 0.000089403 0.000139996 -0.000053175 -0.000026631 0.000018758 -0.000001558 -0.000018110 0.000018506 0.000038283 0.000037312 -0.000040030 -0.000043535 0.000109914 0.000043855 -0.000014247 -0.000037106 0.000001829 -0.000030644 -0.000059368 0.000000533 0.000007237 -0.000012985 0.000000613 0.000006166 -0.000015859 -0.000001916 -0.000002924 -0.000001117 -0.000011123 -0.000001684 0.000000211 -0.000012019 0.000007913 0.000020289 0.000002592 0.000004563 0.000012396 -0.000007367 0.000003083 0.000019914 -0.000014293 0.000010295 -0.000003771 0.000006091 0.000007156 -0.000016735 373.18969999999996 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000186154 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H9Cl2NO6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.18969999999996 0 1 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2909.inp" -scrdir="/scratch/" chk=000186154-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 000186154 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 35 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000264 0.000067 0.055229 0.018830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.244464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2473.9067487010 258 576 258 97 97 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 0 373.18969999999996 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666195 0.000000 3.517413 3.392467 0.000000 3.342769 6.523701 6.006843 0.000000 6.525058 3.453212 6.012509 5.476740 0.000000 2.972181 4.977362 1.620040 6.043637 7.282189 0.000000 4.889285 3.068144 1.624142 7.013414 6.034303 2.802167 0.000000 3.509053 7.305679 6.341516 1.628210 6.510324 6.083163 7.235921 0.000000 3.491819 7.159417 6.433553 1.630098 6.304800 6.364307 7.688468 2.840249 0.000000 6.941609 4.999818 7.163806 5.073731 1.627253 8.241486 7.341069 6.129900 5.946216 0.000000 7.214024 3.341475 6.282986 6.537066 1.627826 7.698467 6.322342 7.739171 7.056690 2.836620 0.000000 4.028276 4.044409 4.816323 2.799125 2.785307 5.588042 5.406104 3.839063 3.780302 2.920603 3.909347 0.000000 2.838007 2.836682 2.038102 4.278182 4.323735 3.005216 2.939149 4.894844 4.856213 5.270696 4.843502 2.789164 0.000000 2.762858 4.562263 4.325674 1.973080 4.069986 4.750591 5.214120 2.929005 2.905253 4.222058 5.045346 1.334390 2.414456 0.000000 4.555038 2.783530 4.295028 4.076631 1.997702 5.401661 4.625451 5.028240 4.926961 2.872838 2.949862 1.333515 2.418912 2.310364 0.000000 1.788551 4.137145 3.031251 2.987471 4.754960 3.353328 4.133225 3.591415 3.568690 5.291077 5.494592 2.417398 1.414820 1.416466 2.772117 0.000000 4.130912 1.807908 2.985895 4.725304 3.038610 4.272289 3.308991 5.522532 5.426948 4.215854 3.523259 2.404217 1.415910 2.757829 1.408420 2.445572 0.000000 4.463287 3.646814 1.912034 6.909143 6.475718 2.863076 2.903227 7.564967 6.954437 7.726726 6.273148 5.638499 3.062636 5.253196 4.996695 4.047657 3.693093 0.000000 5.157768 6.993839 7.317934 1.918000 4.954330 7.637123 8.096912 2.887072 2.886193 4.020122 6.139290 2.953746 5.374960 2.996049 4.237190 4.363878 5.334105 8.166075 0.000000 7.434677 3.660304 6.391933 6.636303 1.912675 7.705783 5.931604 7.320183 7.732038 2.863582 2.893372 3.978150 5.039263 5.162809 3.089119 5.674056 3.741321 7.140307 6.137038 0.000000 3.985072 4.293632 2.457692 6.468119 6.683225 2.992178 3.789368 7.206902 6.285355 7.779508 6.490568 5.546544 3.171232 5.008230 5.115922 3.820919 3.974440 1.098730 7.816961 7.593424 0.000000 5.190760 4.410895 2.434633 7.876848 7.460968 3.063806 3.118097 8.420928 7.911214 8.762264 7.218874 6.680997 4.015686 6.256727 6.016438 4.985463 4.667602 1.099431 9.201471 7.983130 1.824487 0.000000 5.095878 2.901796 2.469845 7.109331 5.833094 3.766463 3.051067 7.908306 7.210014 7.189183 5.437506 5.455661 3.153857 5.330231 4.616198 4.318047 3.341015 1.098113 8.144818 6.492730 1.835729 1.827016 0.000000 5.462228 6.822671 7.314783 2.473805 4.669133 7.696825 7.894134 2.999611 3.787054 3.701690 6.050744 2.891060 5.389984 3.149221 4.077851 4.511341 5.229584 8.345617 1.096971 5.552656 8.132238 9.358578 8.289749 0.000000 5.755872 8.075935 8.233620 2.415414 5.997994 8.416975 9.081743 3.103112 3.045342 4.946204 7.145289 4.036292 6.342447 3.931500 5.329173 5.225882 6.395978 9.067538 1.099467 7.175665 8.642018 10.090798 9.102392 1.831195 0.000000 5.436465 6.618352 7.300024 2.482351 4.360660 7.795840 8.085952 3.786818 3.060277 3.381503 5.370407 2.737554 5.293125 3.072736 3.887543 4.445936 5.068115 7.929784 1.096874 5.783515 7.568647 9.003302 7.791417 1.819976 1.833898 0.000000 7.366605 2.924052 5.815351 7.068702 2.470788 7.220751 5.169114 7.717446 8.110726 3.767949 3.038666 4.347140 4.757487 5.394529 3.233202 5.633060 3.453101 6.512756 6.832415 1.097894 7.092240 7.268080 5.824451 6.299041 7.905788 6.493070 0.000000 7.192820 4.193268 6.450300 6.231134 2.461318 7.607768 5.997423 6.713461 7.494766 2.980527 3.785450 3.803024 5.045884 4.908843 3.184786 5.503636 3.926949 7.456563 5.706696 1.098498 7.882694 8.297492 6.945327 4.975373 6.712773 5.536998 1.835478 0.000000 8.467932 4.512198 7.432244 7.458392 2.433891 8.780650 6.936033 8.193777 8.519113 3.075828 3.102624 4.846122 6.082185 6.098507 4.024544 6.696798 4.746588 8.068149 6.741509 1.099279 8.519854 8.903930 7.345159 6.148814 7.729507 6.310113 1.825670 1.823409 0.000000 C8H9Cl2NO6S3 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 0 373.18969999999996 AuxInfo=1/0/N:18,19,20,16,17,13,14,15,1,2,12,6,7,8,9,10,11,3,4,5/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15,16,17)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.1,13.1,14.1,15.1,16.1,17.1/rA:29ClClSSSO1O1O1O1O1O1N2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s5;s5;;s3;s4s12;s5s12;s1s13s14;s2s13s15;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2200155 0.2160579 0.1196040 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= 12561 NPrTT= 60473 LenC2= 10136 LenP2D= 29499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.25D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2927.36911547234 -2921.70200238777 5.667113084570 -2925.89638252000 -4.194380132234 -2924.52657343272 1.369809087280 -2928.59018684543 -4.063613412710 -2928.52135337050 0.068833474927 -2928.58294238763 -0.061589017122 -2928.71205633938 -0.129113951754 -2928.72111922720 -0.009062887822 -2928.72195548378 -0.000836256574 -2928.72260872230 -0.000653238520 -2928.72269007585 -0.000081353553 -2928.72275780156 -0.000067725707 -2928.72278947784 -0.000031676285 -2928.72280082745 -0.000011349606 -2928.72280294292 -0.000002115470 -2928.72297026386 -0.000167320937 -2928.72296979101 0.000000472841 -2928.72296915993 0.000000631080 -2928.72297100165 -0.000001841719 -2928.72297116381 -0.000000162158 -2928.72297117165 -0.000000007838 -2928.72297117311 -0.000000001462 -2928.72297117334 -0.000000000232 -2928.72297117339 -0.000000000044 -2928.72297117340 -0.000000000008 -2928.72297117 26 2.919533140169e+03 -1.187491242027e+04 3.552749560227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221812 IEndB= 221812 NGot= 402653184 MDV= 402514835 LenX= 402514835 LenY= 402447830 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.74D-14 1.11D-09 XBig12= 8.41D+02 9.33D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.74D-14 1.11D-09 XBig12= 4.70D+02 3.69D+00. 87 vectors produced by pass 2 Test12= 1.74D-14 1.11D-09 XBig12= 2.45D+00 1.85D-01. 87 vectors produced by pass 3 Test12= 1.74D-14 1.11D-09 XBig12= 5.25D-03 6.34D-03. 83 vectors produced by pass 4 Test12= 1.74D-14 1.11D-09 XBig12= 3.29D-06 1.36D-04. 23 vectors produced by pass 5 Test12= 1.74D-14 1.11D-09 XBig12= 5.71D-10 3.07D-06. 4 vectors produced by pass 6 Test12= 1.74D-14 1.11D-09 XBig12= 1.21D-13 5.01D-08. 1 vectors produced by pass 7 Test12= 1.74D-14 1.11D-09 XBig12= 2.71D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 459 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.510 3.901 278.621 3.700 -3.405 148.125 590.671 47.990 650.189 -4.694 14.732 382.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2941.200S Mon Oct 9 23:57:45 2017 -100.77315 -100.75938 -88.33415 -88.32038 -88.31186 -18.80329 -18.80206 -18.79076 -18.79006 -18.77954 -18.77945 -14.09829 -10.05972 -10.05581 -10.04085 -10.03844 -10.03142 -9.98483 -9.97658 -9.96015 -9.25193 -9.23799 -7.92579 -7.91237 -7.90378 -7.07834 -7.06478 -7.06410 -7.06274 -7.04998 -7.04852 -5.94557 -5.94397 -5.94286 -5.93213 -5.93037 -5.92954 -5.92341 -5.92204 -5.92085 -1.00998 -0.99845 -0.98777 -0.97074 -0.91763 -0.90382 -0.89246 -0.87109 -0.85992 -0.78900 -0.76998 -0.75276 -0.74212 -0.72520 -0.66967 -0.65402 -0.64020 -0.60471 -0.59902 -0.54910 -0.52096 -0.48991 -0.48257 -0.47929 -0.47221 -0.46271 -0.46110 -0.45241 -0.44889 -0.44267 -0.43718 -0.43431 -0.42776 -0.42064 -0.41684 -0.40830 -0.40542 -0.39457 -0.37959 -0.37264 -0.34336 -0.32869 -0.32102 -0.31217 -0.29509 -0.29136 -0.27934 -0.27587 -0.27341 -0.26741 -0.26547 -0.26259 -0.26073 -0.25715 -0.25448 -0.24919 -0.24717 -0.16098 -0.14223 -0.13869 -0.11407 -0.10214 -0.08788 -0.06773 -0.06075 -0.05683 -0.05422 -0.04353 -0.03614 -0.02990 -0.02289 -0.01594 0.00245 0.03506 0.05786 0.06805 0.07895 0.09633 0.10793 0.11221 0.11587 0.13979 0.14358 0.15538 0.16284 0.17203 0.18853 0.19438 0.20455 0.20762 0.21285 0.21490 0.21642 0.22119 0.22765 0.24195 0.26350 0.27090 0.27388 0.29455 0.31332 0.32615 0.33099 0.33635 0.35006 0.37133 0.38524 0.40524 0.41099 0.41935 0.42827 0.43698 0.45538 0.48240 0.49108 0.49699 0.50534 0.51684 0.53581 0.54699 0.55983 0.56666 0.58284 0.59886 0.60513 0.61284 0.62065 0.62745 0.63357 0.63869 0.64627 0.66164 0.66789 0.67559 0.68898 0.70056 0.71211 0.72456 0.73196 0.73581 0.75006 0.76469 0.76722 0.77102 0.78030 0.79230 0.80831 0.82104 0.83421 0.84299 0.86297 0.87563 0.88904 0.89155 0.91531 0.93496 0.96387 0.97459 0.99653 1.02037 1.02711 1.03648 1.05130 1.05687 1.06066 1.06110 1.08005 1.09062 1.17397 1.18654 1.21413 1.31072 1.31537 1.32821 1.36754 1.44937 1.45614 1.47660 5.02505 5.03369 5.04578 5.04815 5.05312 5.06419 5.06510 5.08780 5.10645 5.83715 5.84372 5.84789 5.86497 5.90145 5.91435 7.26521 7.36594 7.39510 8.81719 8.85447 22.21199 22.46352 22.47804 22.48051 22.50895 22.52268 22.60189 22.67495 31.45324 41.36648 41.37790 41.38312 41.39891 41.41039 41.41366 191.49952 191.60989 191.64433 217.71814 217.76910 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 Cl S S S O O O O O O N C C C C C C C C H H H H H H H H H 0.126026 0.057353 0.937487 0.927441 0.942974 -0.492370 -0.500226 -0.525748 -0.527782 -0.516604 -0.519452 0.103315 0.256183 -0.191773 -0.266932 -0.140308 -0.091114 -0.723544 -0.710121 -0.728605 0.283058 0.303574 0.281170 0.282379 0.279125 0.297880 0.278506 0.276267 0.301843 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 16 17 18 19 20 Cl Cl S S S O O O O O O N C C C C C C C C 0.126026 0.057353 0.937487 0.927441 0.942974 -0.492370 -0.500226 -0.525748 -0.527782 -0.516604 -0.519452 0.103315 0.256183 -0.191773 -0.266932 -0.140308 -0.091114 0.144258 0.149263 0.128011 0.00000 1.16990786e+00 1.65575618e+00 4.90205398e-02 2.80509544e+02 3.90132290e+00 2.78621202e+02 3.69980274e+00 -3.40509961e+00 1.48125205e+02 -3.0708 -2.1216 0.0014 0.0020 0.0023 5.4218 20.8267 26.2184 34.7548 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 20.7995 26.2145 34.7479 41.7907 46.2620 75.4876 82.0911 99.8502 131.8246 135.6617 143.5949 144.1808 149.2482 151.8251 164.3181 170.4143 178.0291 186.5386 194.7087 209.3500 211.4334 237.4371 249.3205 254.7799 260.4809 287.8343 320.6959 324.5124 335.7043 361.1363 364.7584 381.6067 385.2640 431.8633 491.9165 514.3411 533.0887 562.9514 575.1206 586.2556 612.9960 658.3110 746.6298 773.2734 803.8484 806.9291 818.1303 896.3669 898.4735 906.7460 959.7382 974.7862 980.5920 989.3541 1012.5691 1017.7566 1023.7561 1101.3094 1245.2105 1256.9960 1304.9037 1308.0641 1310.6640 1324.5411 1402.5312 1406.1278 1408.0660 1410.7221 1420.9531 1421.4699 1459.8146 1498.3279 3029.1151 3031.4521 3040.8129 3178.4420 3179.1467 3186.9275 3188.4073 3189.4906 3203.1386 7.4925 5.9896 12.7585 6.1640 6.7624 7.3901 9.8146 9.2562 1.9642 4.2855 3.9138 1.8535 1.2762 1.3013 3.9877 11.2460 5.3039 6.8892 17.8193 6.3203 7.5230 4.8145 5.7104 4.7172 6.4050 9.5188 9.4502 8.8964 8.8754 11.8504 10.6356 9.7256 10.4312 13.2598 10.7012 11.6404 9.3453 9.0709 10.4391 11.0303 11.8608 12.6560 12.0591 12.6588 13.7428 12.5701 12.6955 3.0594 2.8796 2.7098 2.7364 1.3127 1.3366 1.9042 1.9051 1.9790 2.0561 11.6542 11.5751 9.6428 1.1390 1.1358 1.1820 9.9306 1.0585 1.0527 1.0532 1.0531 1.0528 1.0548 11.1936 12.1790 1.0245 1.0246 1.0247 1.1074 1.1071 1.1085 1.1078 1.1083 1.1078 0.0019 0.0024 0.0091 0.0063 0.0085 0.0248 0.0390 0.0544 0.0201 0.0465 0.0475 0.0227 0.0167 0.0177 0.0634 0.1924 0.0990 0.1412 0.3980 0.1632 0.1981 0.1599 0.2091 0.1804 0.2560 0.4646 0.5726 0.5520 0.5893 0.9106 0.8337 0.8344 0.9122 1.4571 1.5257 1.8143 1.5647 1.6937 2.0344 2.2336 2.6259 3.2315 3.9607 4.4597 5.2321 4.8223 5.0066 1.4483 1.3696 1.3127 1.4850 0.7349 0.7572 1.0982 1.1508 1.2078 1.2697 8.3282 10.5745 8.9768 1.1427 1.1450 1.1963 10.2650 1.2268 1.2263 1.2303 1.2348 1.2524 1.2557 14.0546 16.1093 5.5387 5.5475 5.5827 6.5914 6.5925 6.6334 6.6353 6.6425 6.6965 2.7267 7.7595 1.9349 5.2710 3.3616 4.4185 1.4230 0.5295 1.8187 5.5111 3.5986 1.1787 0.9958 0.6619 1.1731 0.4255 5.0471 1.5178 0.0717 2.3475 1.6405 0.7079 0.4476 0.8121 0.8611 5.7177 54.9377 35.3461 22.8410 75.4843 85.7434 0.7676 4.1228 64.5307 2.3010 3.7353 8.8264 34.0303 61.3146 9.3079 7.6553 20.4220 5.6770 11.0650 52.4831 62.6414 58.5851 32.8415 21.8629 15.8812 7.0283 96.0590 57.6789 3.9804 50.1081 46.6813 28.6211 8.1999 162.2276 11.5419 6.5757 3.4214 6.2154 32.4534 21.9091 10.7352 11.2206 14.1869 3.0245 28.7373 22.3181 11.5446 0.7286 0.5468 0.5623 0.3260 0.0753 0.3675 0.4520 0.3708 0.1424 17 17 16 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 -0.01 -0.07 0.00 0.00 -0.13 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