Gaussian 09 GINC-KIMIK2020 CBGUSER 000293147 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 261.64059999999984 0 1 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7989.inp" -scrdir="/scratch/" chk=000293147.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293147 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 2 4 5 15 11 11 12 27 8 9 10 18 11 19 20 21 22 23 24 25 26 13 14 16 28 17 29 16 17 30 31 2.1244 1.4291 1.4301 1.696 1.2099 1.4321 1.4155 1.0255 1.549 1.5293 1.531 1.1219 1.51 1.1063 1.1148 1.0965 1.0958 1.0985 1.0983 1.0964 1.0938 1.4189 1.4111 1.3878 1.0877 1.3882 1.098 1.4048 1.4057 1.098 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 1 1 1 4 4 5 11 11 12 8 8 8 9 9 10 7 7 7 11 11 19 7 7 7 21 21 22 7 7 7 24 24 25 3 3 6 6 6 13 12 12 16 12 12 17 2 2 16 13 13 15 14 14 15 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 15 5 15 15 12 27 27 9 10 18 10 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 8 8 13 14 14 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 104.4362 104.1688 99.2845 122.0086 112.0055 111.6411 126.5078 117.4622 115.9633 110.9777 111.6223 106.413 111.1899 108.3013 108.1218 112.5826 109.9437 108.7423 112.5266 107.4911 105.1906 111.7572 111.487 112.2362 107.4033 106.4828 107.1648 110.7018 112.1994 112.1802 106.2618 106.897 108.2838 121.2884 124.7993 113.9027 117.3913 122.7062 119.9016 119.5704 120.7588 119.6708 119.6226 120.2456 120.1315 120.1382 120.3653 119.4955 120.6584 119.5091 119.832 120.7509 119.3936 119.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 1 1 4 4 5 5 12 12 27 27 11 11 27 27 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 7 7 19 19 20 20 6 6 14 14 6 6 13 13 12 12 28 28 12 12 29 29 2 2 17 17 2 2 16 16 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 16 17 16 17 16 17 3 8 3 8 13 14 13 14 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 3 6 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 -88.3651 91.2759 161.8476 -18.5114 21.0068 -159.3522 0.1211 179.0484 177.0158 -4.057 179.0234 -1.3439 2.0881 -178.2792 59.9479 -173.7309 -59.0556 -64.6907 61.6304 176.3058 177.5631 -56.1157 58.5597 59.3102 179.5219 -60.2409 -175.8068 -55.5952 64.642 -57.1485 63.0632 -176.6996 -173.4938 67.9815 -54.1787 61.9862 -56.5385 -178.6987 -56.78 -175.3047 62.5351 -88.0769 93.0395 147.0029 -31.8807 31.6541 -147.2295 179.8907 -0.16 0.2472 -179.8035 -179.929 0.2814 -0.3052 179.9052 -0.0479 -179.7848 -179.9978 0.2653 0.1649 179.9178 179.9547 -0.2924 179.5512 -0.7127 -0.0929 179.6432 -179.6093 0.6389 0.034 -179.7178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8063 LenP2D= 25499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.16D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00245 0.00352 0.00525 0.01005 0.01226 0.01371 0.01418 0.01706 0.01893 0.01920 0.01986 0.02038 0.02053 0.02129 0.02152 0.02165 0.02397 0.03585 0.04515 0.04937 0.04985 0.05395 0.05400 0.05505 0.05564 0.05775 0.09686 0.10077 0.12840 0.12943 0.14136 0.15804 0.15891 0.15993 0.15998 0.16001 0.16006 0.16021 0.16054 0.16069 0.16122 0.16504 0.17123 0.18825 0.21849 0.22173 0.22656 0.23038 0.23348 0.23931 0.24767 0.25000 0.25175 0.25953 0.27535 0.28182 0.29252 0.29720 0.31423 0.31475 0.32180 0.32976 0.33261 0.33674 0.33869 0.33904 0.33931 0.33963 0.34138 0.34316 0.34626 0.35147 0.36435 0.39639 0.40476 0.41481 0.43382 0.44097 0.44232 0.45523 0.45998 0.50519 0.54080 0.61914 0.97696 1.05686 RFO step: Lambda=-1.16871184D-07. 1 2 0.00082635 0.00000063 0.00000062 0.00000016 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 R30 R31 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 A53 A54 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 D66 D67 D68 D69 D70 D71 4.59602 3.05801 3.06007 3.52486 2.38939 2.66409 2.67073 1.93312 2.96268 2.92136 2.92359 2.09718 2.88565 2.09415 2.08700 2.08814 2.08898 2.08684 2.08789 2.09028 2.09357 2.69522 2.69406 2.65344 2.07202 2.66034 2.06165 2.65729 2.65445 2.06709 2.06792 1.86970 1.86013 1.74651 2.12508 1.91291 1.91017 2.24765 2.01551 2.01988 1.95529 1.95844 1.83404 1.94432 1.88371 1.88158 1.98470 1.90107 1.89477 1.93457 1.86327 1.88219 1.94312 1.92409 1.94461 1.88759 1.87385 1.88841 1.92530 1.94538 1.95094 1.87291 1.87427 1.89187 2.14027 2.14621 1.99661 2.04703 2.14259 2.09355 2.10721 2.09577 2.08020 2.08887 2.08338 2.11094 2.05654 2.06778 2.15885 2.05076 2.11896 2.11329 2.06689 2.10751 2.10860 -1.52907 1.60669 2.79276 -0.35467 0.42071 -2.72671 0.00088 -3.12636 3.12378 -0.00346 3.13821 -0.00850 0.01535 -3.13136 1.09563 -3.02066 -0.97548 -1.10672 1.06018 3.10535 3.13652 -0.97977 1.06541 0.98374 3.07867 -1.10758 -3.08943 -0.99450 1.10243 -1.02706 1.06787 -3.11839 -3.03078 1.17362 -0.94668 1.04412 -1.03467 3.12822 -1.01953 -3.09832 1.06457 -1.44589 1.68129 2.68861 -0.46739 0.64318 -2.51282 -3.13797 0.00064 0.00858 -3.13599 3.13700 -0.00266 -0.00984 3.13369 -0.01342 -3.13507 3.13113 0.00948 0.01609 3.13744 -3.12747 -0.00612 -3.12700 -0.00528 0.02075 -3.14071 3.12553 0.00420 -0.02226 3.13960 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00024 0.00021 0.00003 -0.00014 0.00007 0.00007 0.00000 0.00011 -0.00005 -0.00006 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00002 0.00007 0.00001 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00040 0.00020 -0.00081 -0.00019 0.00009 0.00019 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00003 -0.00002 -0.00006 -0.00001 -0.00011 0.00011 -0.00007 0.00001 0.00009 0.00015 0.00003 0.00001 0.00007 -0.00012 -0.00014 -0.00001 0.00012 -0.00021 0.00000 0.00002 0.00010 0.00007 0.00005 -0.00012 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00098 0.00091 0.00088 0.00081 0.00091 0.00084 0.00027 0.00029 0.00003 0.00006 0.00056 0.00048 0.00080 0.00071 -0.00129 -0.00148 -0.00137 -0.00138 -0.00157 -0.00146 -0.00130 -0.00150 -0.00138 -0.00210 -0.00189 -0.00204 -0.00201 -0.00180 -0.00195 -0.00207 -0.00186 -0.00201 -0.00060 -0.00066 -0.00073 -0.00070 -0.00076 -0.00083 -0.00066 -0.00073 -0.00079 -0.00518 -0.00520 -0.00496 -0.00499 -0.00504 -0.00507 -0.00002 0.00009 0.00006 0.00017 -0.00010 -0.00017 -0.00019 -0.00026 0.00008 0.00012 -0.00003 0.00001 0.00017 0.00002 0.00024 0.00009 -0.00017 -0.00021 -0.00010 -0.00013 0.00005 0.00020 -0.00003 0.00012 -0.00015 -0.00016 -0.00014 -0.00004 0.00010 -0.00001 -0.00010 0.00001 -0.00009 0.00005 0.00005 0.00005 0.00006 0.00001 0.00003 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 -0.00006 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00019 0.00014 0.00035 -0.00013 0.00005 -0.00013 -0.00002 -0.00002 0.00004 0.00007 -0.00003 0.00000 -0.00006 -0.00003 0.00006 0.00004 0.00004 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0.00000 0.00003 0.00006 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00021 0.00035 -0.00046 -0.00032 0.00013 0.00006 0.00000 -0.00003 0.00003 0.00011 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00003 -0.00007 -0.00004 0.00004 0.00000 0.00005 0.00008 -0.00003 0.00002 0.00008 -0.00011 -0.00005 0.00003 0.00000 -0.00010 0.00000 0.00002 0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00080 -0.00080 -0.00086 -0.00086 -0.00060 -0.00059 0.00011 -0.00016 0.00016 -0.00011 0.00033 0.00043 0.00028 0.00038 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00218 -0.00204 -0.00211 -0.00213 -0.00199 -0.00206 -0.00217 -0.00204 -0.00211 -0.00057 -0.00060 -0.00059 -0.00069 -0.00071 -0.00071 -0.00062 -0.00064 -0.00063 -0.00090 -0.00063 -0.00085 -0.00058 -0.00094 -0.00066 0.00009 0.00012 -0.00001 0.00003 -0.00008 -0.00017 0.00003 -0.00006 0.00000 0.00005 -0.00004 0.00002 -0.00003 -0.00007 0.00006 0.00002 0.00000 -0.00006 0.00000 -0.00006 0.00002 0.00005 0.00002 0.00006 4.59586 3.05810 3.06014 3.52484 2.38935 2.66415 2.67071 1.93313 2.96270 2.92135 2.92359 2.09721 2.88570 2.09414 2.08699 2.08808 2.08896 2.08684 2.08786 2.09026 2.09356 2.69520 2.69407 2.65342 2.07202 2.66031 2.06167 2.65728 2.65444 2.06709 2.06793 1.86991 1.86048 1.74605 2.12476 1.91304 1.91023 2.24765 2.01548 2.01992 1.95540 1.95843 1.83401 1.94429 1.88366 1.88157 1.98473 1.90100 1.89473 1.93460 1.86327 1.88224 1.94320 1.92405 1.94463 1.88767 1.87374 1.88835 1.92533 1.94538 1.95084 1.87291 1.87430 1.89192 2.14028 2.14623 1.99658 2.04706 2.14259 2.09353 2.10722 2.09577 2.08019 2.08887 2.08340 2.11092 2.05657 2.06779 2.15881 2.05079 2.11896 2.11326 2.06693 2.10748 2.10859 -1.52987 1.60589 2.79189 -0.35553 0.42011 -2.72731 0.00099 -3.12652 3.12394 -0.00357 3.13854 -0.00807 0.01563 -3.13098 1.09563 -3.02065 -0.97547 -1.10675 1.06015 3.10533 3.13651 -0.97977 1.06540 0.98157 3.07663 -1.10970 -3.09156 -0.99649 1.10036 -1.02924 1.06583 -3.12050 -3.03135 1.17302 -0.94728 1.04343 -1.03538 3.12751 -1.02015 -3.09896 1.06393 -1.44680 1.68066 2.68776 -0.46797 0.64224 -2.51348 -3.13788 0.00076 0.00858 -3.13597 3.13693 -0.00282 -0.00981 3.13363 -0.01342 -3.13502 3.13109 0.00949 0.01606 3.13737 -3.12741 -0.00610 -3.12700 -0.00533 0.02075 -3.14077 3.12555 0.00425 -0.02223 3.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.003974 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.887516e-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 R30 R31 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 2 4 5 15 11 11 12 27 8 9 10 18 11 19 20 21 22 23 24 25 26 13 14 16 28 17 29 16 17 30 31 2.4321 1.6182 1.6193 1.8653 1.2644 1.4098 1.4133 1.023 1.5678 1.5459 1.5471 1.1098 1.527 1.1082 1.1044 1.105 1.1054 1.1043 1.1049 1.1061 1.1079 1.4263 1.4256 1.4041 1.0965 1.4078 1.091 1.4062 1.4047 1.0939 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 1 1 1 4 4 5 11 11 12 8 8 8 9 9 10 7 7 7 11 11 19 7 7 7 21 21 22 7 7 7 24 24 25 3 3 6 6 6 13 12 12 16 12 12 17 2 2 16 13 13 15 14 14 15 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 15 5 15 15 12 27 27 9 10 18 10 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 8 8 13 14 14 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 107.1261 106.5776 100.0675 121.7583 109.6015 109.4444 128.781 115.4803 115.7308 112.0301 112.2103 105.0826 111.4012 107.9285 107.8064 113.7151 108.9232 108.562 110.8424 106.7574 107.8417 111.3325 110.2421 111.4178 108.1507 107.3635 108.1977 110.3117 111.4622 111.7807 107.3096 107.388 108.3963 122.6284 122.9686 114.3976 117.2863 122.7615 119.9516 120.7343 120.0786 119.1868 119.6835 119.3686 120.9478 117.831 118.4748 123.6932 117.5 121.4072 121.0828 118.4242 120.7516 120.8139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 1 1 4 4 5 5 12 12 27 27 11 11 27 27 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 7 7 19 19 20 20 6 6 14 14 6 6 13 13 12 12 28 28 12 12 29 29 2 2 17 17 2 2 16 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 16 17 16 17 16 17 3 8 3 8 13 14 13 14 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 6 3 6 3 6 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 -87.6094 92.0565 160.0132 -20.3209 24.105 -156.2291 0.0506 -179.1273 178.9795 -0.1983 179.8061 -0.4869 0.8794 -179.4136 62.775 -173.0711 -55.8911 -63.4102 60.7436 177.9237 179.7094 -56.1367 61.0433 56.3644 176.3949 -63.4598 -177.0113 -56.9808 63.1645 -58.8463 61.1842 -178.6705 -173.6508 67.2434 -54.2409 59.8236 -59.2821 179.2336 -58.4148 -177.5205 60.9952 -82.8436 96.331 154.046 -26.7793 36.8514 -143.974 -179.7927 0.0364 0.4918 -179.6792 179.7371 -0.1522 -0.5635 179.5472 -0.7688 -179.6265 179.4006 0.543 0.9219 179.7619 -179.1906 -0.3507 -179.1638 -0.3022 1.1892 -179.9493 179.0799 0.2406 -1.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 261.64059999999984 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.124352 0.000000 7.400669 6.777089 0.000000 2.840574 1.429085 7.029194 0.000000 2.836468 1.430149 7.761133 2.500847 0.000000 6.590182 5.914748 2.305350 6.599252 6.567256 0.000000 9.262379 9.012635 3.278964 9.627371 9.762254 3.341916 0.000000 8.889774 8.301106 2.414456 8.844079 9.017598 2.466495 1.549003 0.000000 9.325807 9.246147 3.209256 9.702651 10.172436 4.081956 1.529333 2.536623 0.000000 8.586438 8.547219 3.978587 9.344764 9.185231 3.249228 1.530996 2.547766 2.524967 0.000000 7.527723 6.898951 1.209934 7.373094 7.712170 1.432099 2.544824 1.510047 3.025235 3.086328 0.000000 5.269523 4.500449 2.904453 5.208853 5.202509 1.415496 4.636763 3.830235 5.154181 4.381438 2.542941 0.000000 4.773666 3.982934 4.305188 5.006251 4.343762 2.421760 5.570930 4.862002 6.264046 5.002626 3.786830 1.418896 0.000000 4.804974 3.986694 2.791988 4.351497 4.999031 2.480621 5.331800 4.518275 5.489296 5.290034 3.030316 1.411129 2.449661 0.000000 2.924360 1.696009 5.200425 2.595200 2.590524 4.218914 7.347398 6.611556 7.652574 6.930770 5.228800 2.804467 2.426453 2.428672 0.000000 3.640867 2.691158 5.259753 3.862053 2.967390 3.696011 6.860968 6.162091 7.416181 6.267984 4.961888 2.425451 1.387809 2.807286 1.404782 0.000000 3.679481 2.694960 4.125108 2.972322 3.855418 3.733780 6.669497 5.896792 6.779865 6.496932 4.416378 2.419658 2.804714 1.388158 1.405702 2.427740 0.000000 10.341282 10.054083 4.220713 10.687568 10.749234 4.262779 1.121882 2.154088 2.162177 2.161261 3.476013 5.621465 6.485261 6.377609 8.376314 7.817285 7.728636 0.000000 9.183447 8.473976 3.259132 9.120113 9.030415 2.609060 2.189151 1.106307 3.491839 2.811274 2.187279 4.001066 4.788636 4.926464 6.783447 6.145320 6.252174 2.454465 0.000000 9.655943 8.962314 2.597789 9.368769 9.734349 3.326870 2.179863 1.114772 2.762027 3.499481 2.129519 4.594718 5.727489 5.069195 7.296893 6.974711 6.449861 2.456505 1.764354 0.000000 10.039864 9.832201 3.352157 10.170183 10.803718 4.658348 2.187300 2.797703 1.096480 3.488602 3.387416 5.743676 6.955816 5.944203 8.242721 8.098635 7.255874 2.495991 3.781479 2.564806 0.000000 9.797823 9.921548 4.229809 10.420326 10.846001 4.942391 2.183384 3.501024 1.095751 2.757393 4.031426 5.964743 6.977718 6.321559 8.369027 8.103783 7.550631 2.530250 4.342902 3.769672 1.766818 0.000000 8.398483 8.380482 2.620008 8.776052 9.385050 3.704242 2.194748 2.813127 1.098460 2.840842 2.707866 4.543746 5.716148 4.682068 6.842835 6.748953 5.906119 3.099733 3.847768 3.139726 1.758508 1.765707 0.000000 9.176606 9.339067 4.890224 10.159742 9.980105 4.308143 2.176949 3.502766 2.797085 1.098320 4.108743 5.356211 5.906791 6.212095 7.775143 7.113504 7.365974 2.477271 3.782547 4.331173 3.784374 2.580463 3.234316 0.000000 7.538430 7.607611 3.618807 8.407334 8.297906 2.787965 2.194181 2.887634 2.776275 1.096384 2.853222 3.664349 4.278249 4.495781 6.033754 5.446039 5.616083 3.096460 3.286620 3.896724 3.810739 3.063238 2.650371 1.755782 0.000000 8.744544 8.580602 4.490657 9.480868 9.061171 3.255008 2.191941 2.777766 3.490030 1.093758 3.411733 4.411169 4.795092 5.533391 6.962912 6.113154 6.702241 2.534515 2.594007 3.787181 4.348100 3.781870 3.837369 1.760947 1.775046 0.000000 7.031108 6.399394 3.192839 7.235188 6.871363 1.025483 3.290197 2.561709 4.340877 2.925269 2.111171 2.079958 2.540104 3.368864 4.732207 3.923752 4.499329 4.060107 2.329349 3.553012 4.999920 5.103363 4.168037 3.974023 2.648000 2.608802 0.000000 5.528844 4.836734 4.838855 5.962557 4.959796 2.646071 5.489347 4.860571 6.399291 4.760215 4.077429 2.185164 1.087697 3.439756 3.408919 2.145593 3.892393 6.287206 4.578525 5.805866 7.145849 7.056134 6.010787 5.628825 4.178059 4.333554 2.317498 0.000000 5.587324 4.854327 2.076624 4.979425 5.967264 2.739814 5.042279 4.223503 4.969297 5.277479 2.726552 2.181269 3.447235 1.098037 3.423635 3.905323 2.159391 6.080329 4.825217 4.583770 5.271485 5.847533 4.119220 6.178967 4.561200 5.680363 3.749163 4.352979 0.000000 3.700230 2.849347 6.304192 4.193713 2.594574 4.572729 7.662756 7.012027 8.311393 6.933272 5.913880 3.421275 2.152344 3.905217 2.171048 1.097950 3.423543 8.571164 6.882841 7.870682 9.042615 8.949620 7.689797 7.725152 6.140723 6.661274 4.615261 2.467070 5.003252 0.000000 3.767173 2.855906 4.554876 2.596053 4.188556 4.627503 7.355025 6.592772 7.277436 7.299546 5.084244 3.414343 3.903078 2.151766 2.172475 3.423952 1.098377 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74387 1.22398 0.97428 1.01275 1.08438 0.92315 1.80170 1.80083 1.78549 0.22794 0.22782 0.22927 0.90414 0.89489 0.69249 0.99832 0.96968 0.63381 0.74093 1.22753 0.97520 1.00649 1.14225 0.51802 1.80131 1.80086 1.79882 0.20761 0.20731 0.20901 0.77242 0.75930 0.72504 0.43228 0.23311 0.54714 1.13241 0.85924 0.97070 0.83929 1.31686 1.08655 1.01833 0.41281 0.21039 0.35036 1.13255 0.85899 0.96485 1.00742 1.23559 0.98382 1.18797 0.43267 0.25543 0.42303 1.13255 0.85899 0.96423 1.00743 1.19182 1.08524 1.13055 0.40057 0.34077 0.37353 1.15918 0.83105 0.82355 0.77038 0.96479 0.99362 1.14804 0.12937 0.19112 0.46749 1.17435 0.81420 0.72776 0.53610 0.88810 0.86769 0.84965 0.13179 0.02034 0.02517 1.17424 0.81413 0.72308 0.67408 0.86604 0.92929 0.89487 0.11986 0.25172 0.14114 1.17421 0.81432 0.72510 0.68926 0.93278 0.89551 0.89792 0.23585 0.15788 0.18143 1.17422 0.81432 0.72558 0.68517 0.91843 0.88964 0.91583 0.22823 0.15912 0.21913 1.17454 0.81397 0.79428 0.25876 0.90505 0.84490 0.74152 0.05106 0.05016 0.13910 1.17442 0.81404 0.77206 0.30256 0.82759 0.95270 0.78650 -0.10061 -0.20914 0.16597 1.17430 0.81409 0.74805 0.54623 0.91933 0.91935 0.80720 0.11687 0.14148 0.24811 1.17431 0.81405 0.75159 0.55224 0.93381 0.93199 0.77699 0.02778 0.12949 0.21165 1.17415 0.81393 0.74487 0.54579 0.84786 0.95687 0.89631 -0.12382 0.06155 0.25713 1.17437 0.81403 0.75480 0.53033 0.93677 0.92606 0.75559 0.00451 0.09049 0.18475 1.17438 0.81397 0.75371 0.56277 0.92773 0.93680 0.75020 -0.03891 0.13479 0.19425 0.51167 0.27062 0.51279 0.25520 0.50450 0.24660 0.51387 0.26240 0.51433 0.26860 0.51209 0.24870 0.51278 0.25253 0.51439 0.25318 0.51731 0.27751 0.49455 0.18923 0.51683 0.23869 0.49892 0.17972 0.50767 0.21524 0.50704 0.21418 8.9742 -3.5157 1.8395 9.8122 -138.7689 -115.7044 -118.3430 -6.4660 -0.8967 -3.0128 -14.4968 8.5677 5.9291 -6.4660 -0.8967 -3.0128 417.9584 -5.3744 62.2627 57.2308 -15.7987 33.8902 71.2438 4.8975 23.5501 -2.1247 -9470.2091 -763.8731 -765.9432 -17.1696 -168.3715 11.3217 -33.7870 -190.4151 -7.7345 -1705.7164 -1615.0269 -253.4227 16.3951 -46.0190 -11.8791 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 0 0 261.64059999999984 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(14,15);/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1,16.3;/rA:31Cl0S3O1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432111 0.000000 7.829294 7.012488 0.000000 3.294204 1.618229 7.262460 0.000000 3.284007 1.619320 8.065092 2.828307 0.000000 6.923060 6.059446 2.347009 6.790782 6.752747 0.000000 9.597311 9.221856 3.302104 9.881762 10.026787 3.409131 0.000000 9.226525 8.471921 2.455994 9.060210 9.213537 2.469354 1.567784 0.000000 9.792173 9.570069 3.254765 10.045258 10.576313 4.214141 1.545917 2.581861 0.000000 8.846523 8.743136 4.007410 9.601910 9.460317 3.364712 1.547097 2.585572 2.555152 0.000000 7.884530 7.066898 1.264412 7.573257 7.922315 1.409775 2.591416 1.527019 3.130910 3.141400 0.000000 5.617850 4.647714 2.976967 5.409380 5.403228 1.413291 4.699532 3.843382 5.305351 4.467432 2.545730 0.000000 5.102140 4.115627 4.381369 5.228813 4.508474 2.424815 5.632321 4.854606 6.427725 5.106376 3.782036 1.426251 0.000000 5.161517 4.131158 2.882271 4.518611 5.230914 2.492080 5.403626 4.572074 5.643911 5.349384 3.069411 1.425636 2.469204 0.000000 3.313679 1.865274 5.272273 2.850112 2.848232 4.194463 7.386598 6.610959 7.803566 6.967727 5.225432 2.782469 2.402573 2.416098 0.000000 3.964428 2.811701 5.376796 4.101874 3.127325 3.722903 6.943272 6.187896 7.613058 6.368914 4.994487 2.460235 1.404142 2.855783 1.406176 0.000000 4.029097 2.819704 4.236382 3.129130 4.093514 3.762124 6.756866 5.966264 6.959845 6.563867 4.473588 2.449915 2.834923 1.407792 1.404672 2.478290 0.000000 10.636995 10.221461 4.234893 10.910016 10.951559 4.284238 1.109779 2.143603 2.162801 2.162221 3.493336 5.640783 6.489886 6.422923 8.373018 7.844303 7.787997 0.000000 9.441626 8.583864 3.313967 9.299937 9.139714 2.571970 2.193824 1.108175 3.524236 2.827164 2.182661 3.966703 4.712817 4.949122 6.726509 6.100110 6.283680 2.430163 0.000000 10.011057 9.125012 2.620484 9.564636 9.910312 3.294963 2.186316 1.104392 2.777246 3.523567 2.126953 4.585180 5.692122 5.116264 7.287024 6.981069 6.517205 2.456385 1.788208 0.000000 10.525443 10.139341 3.379836 10.487705 11.174119 4.741505 2.203116 2.818772 1.104997 3.522457 3.463902 5.857327 7.072905 6.083713 8.372121 8.259951 7.426182 2.508330 3.798958 2.559814 0.000000 10.303648 10.300538 4.296608 10.823150 11.314255 5.104341 2.189609 3.539642 1.105441 2.781543 4.150393 6.154974 7.188755 6.513737 8.571928 8.351023 7.773944 2.507560 4.357685 3.778655 1.789989 0.000000 8.898906 8.744717 2.682457 9.148639 9.848657 3.871777 2.203668 2.876003 1.104307 2.848406 2.843485 4.738491 5.929850 4.870287 7.039657 6.997387 6.119422 3.096764 3.898398 3.174694 1.780125 1.789962 0.000000 9.440172 9.561494 4.912826 10.440461 10.297142 4.439569 2.191106 3.540712 2.805284 1.104863 4.171127 5.466147 6.048356 6.284947 7.841179 7.250773 7.448110 2.489195 3.802530 4.354195 3.807863 2.576333 3.211160 0.000000 7.802970 7.812374 3.620652 8.662073 8.609837 2.919146 2.206649 2.912856 2.819127 1.106127 2.893457 3.765986 4.422884 4.540393 6.082874 5.580293 5.670926 3.098237 3.291752 3.903134 3.849102 3.128990 2.665489 1.780867 0.000000 8.938777 8.726455 4.537476 9.710694 9.262298 3.348980 2.211980 2.815411 3.528904 1.107872 3.455959 4.464489 4.849408 5.572878 6.955261 6.157613 6.742150 2.529704 2.606917 3.818817 4.385924 3.804793 3.866472 1.783169 1.795653 0.000000 7.349513 6.533389 3.219038 7.431134 7.026155 1.022963 3.362051 2.524230 4.476431 3.099292 2.067546 2.073443 2.535030 3.377416 4.700459 3.936474 4.523192 4.070642 2.219398 3.471740 5.069155 5.274743 4.339923 4.170915 2.863311 2.760507 0.000000 5.843926 4.973854 4.895909 6.200867 5.102601 2.641616 5.533558 4.816773 6.545481 4.877393 4.048141 2.191798 1.096466 3.463096 3.399760 2.162277 3.931386 6.263544 4.451695 5.725870 7.233452 7.250776 6.210171 5.793747 4.357316 4.396099 2.301734 0.000000 5.939153 4.999347 2.158948 5.125043 6.204150 2.735823 5.103083 4.287318 5.100915 5.307225 2.770418 2.179045 3.453194 1.090979 3.416016 3.946599 2.179858 6.128878 4.870852 4.654821 5.405147 6.010013 4.273499 6.213347 4.555992 5.703230 3.742416 4.358724 0.000000 3.968726 2.929758 6.419386 4.423677 2.689162 4.607271 7.750293 7.033544 8.515596 7.051972 5.944844 3.459774 2.183788 3.949420 2.182218 1.093856 3.463596 8.597976 6.828098 7.867079 9.205069 9.208680 7.946202 7.887679 6.302121 6.719291 4.640906 2.508997 5.040300 0.000000 4.077550 2.939071 4.687187 2.679171 4.412066 4.665628 7.458257 6.691856 7.471979 7.362158 5.167745 3.448847 3.928982 2.180543 2.178388 3.462347 1.094295 8.510828 7.117942 7.136980 7.861173 8.276047 6.552769 8.207060 6.445126 7.644758 5.503659 5.025437 2.528378 4.355896 0.000000 0.8947270 0.1312358 0.1294927 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= 203 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 7949 LenP2D= 25051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.22D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1564.15141520720 -1563.65373884132 0.497676365881 -1564.17921674624 -0.525477904920 -1561.97760434163 2.201612404611 -1564.75684981039 -2.779245468764 -1564.77440645003 -0.017556639632 -1564.82911323990 -0.054706789879 -1564.83216693584 -0.003053695940 -1564.83357159524 -0.001404659397 -1564.83377006162 -0.000198466378 -1564.83379966972 -0.000029608104 -1564.83380580293 -0.000006133205 -1564.83379241332 0.000013389611 -1564.83379257588 -0.000000162565 -1564.83379256426 0.000000011626 -1564.83379278604 -0.000000221787 -1564.83379280830 -0.000000022254 -1564.83379280882 -0.000000000526 -1564.83379280905 -0.000000000224 -1564.83379280908 -0.000000000029 -1564.83379280903 0.000000000050 -1564.83379281 21 1.561171950357e+03 -6.585735023299e+03 2.010435919378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.53070840e+00 -1.38316810e+00 7.23726502e-01 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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004002249 -0.017976069 -0.076105965 0.093145986 -0.025386241 -0.054991921 -0.009774027 0.071745641 -0.020150232 -0.061022601 0.199863078 0.015703391 -0.101615451 -0.152211802 0.099918993 0.000838655 0.002650383 -0.001890129 0.010038352 -0.003501497 0.002356365 0.013132833 0.004777786 0.011804689 0.001297249 0.005168056 -0.004408311 0.002011226 -0.003256570 -0.006235244 -0.000559323 -0.071254747 0.025410986 0.014560089 -0.007749405 0.002865191 0.003206617 0.004707618 -0.000107565 0.008552570 0.012889255 -0.001234808 0.071980132 -0.002764033 0.014635329 -0.013621886 -0.013616793 0.001137934 -0.013366482 0.010154872 -0.004301059 -0.006866415 0.001964917 -0.001726176 -0.003331155 -0.002383797 -0.001375528 -0.004086908 -0.002273017 -0.004180574 0.003065005 0.004089705 0.002999425 0.003562118 -0.003506492 -0.004448210 -0.004366869 0.000187728 -0.000579196 0.003382563 -0.001334994 -0.003018699 -0.005684565 0.002528653 -0.001485307 -0.000992552 -0.006462137 0.006490079 0.000940896 0.003409140 0.000285432 0.002619791 -0.004436425 0.001367258 -0.003222586 -0.005834835 0.000999609 0.000098625 0.001678930 -0.000268652 0.000080361 -0.001866907 0.000532894 0.199863078 0.036645544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1564.93167208534 -1564.93178965065 -0.000117565309 -1564.93172728937 0.000062361280 -1564.93178704793 -0.000059758556 -1564.93179203445 -0.000004986524 -1564.93176522787 0.000026806582 -1564.93176462488 0.000000602988 -1564.93176446561 0.000000159266 -1564.93176559803 -0.000001132416 -1564.93176564284 -0.000000044805 -1564.93176566536 -0.000000022524 -1564.93176566646 -0.000000001105 -1564.93176566657 -0.000000000108 -1564.93176566662 -0.000000000045 -1564.93176566661 0.000000000005 -1564.93176567 15 1.559152093689e+03 -6.464903602663e+03 1.951682583211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.683626 -88.321180 -18.809399 -18.808980 -18.770791 -14.079841 -10.037949 -10.002856 -9.987917 -9.963202 -9.959305 -9.957341 -9.944441 -9.934408 -9.932828 -9.906367 -9.893183 -9.160939 -7.913062 -6.986752 -6.973549 -6.973497 -5.933393 -5.931003 -5.929736 -1.006630 -0.985237 -0.920864 -0.901476 -0.828538 -0.762540 -0.743794 -0.729391 -0.716976 -0.679469 -0.649331 -0.631504 -0.615029 -0.590753 -0.557121 -0.538398 -0.522332 -0.492519 -0.466557 -0.453523 -0.446162 -0.440866 -0.435975 -0.426465 -0.420909 -0.414485 -0.402615 -0.396515 -0.395176 -0.374729 -0.365477 -0.355352 -0.353829 -0.342741 -0.319885 -0.311855 -0.307797 -0.303518 -0.288588 -0.286145 -0.277178 -0.276843 -0.273397 -0.259609 -0.254066 -0.239106 -0.233317 -0.183130 -0.106248 -0.083546 -0.071666 -0.038167 -0.018818 -0.010699 0.013819 0.060657 0.066503 0.079508 0.090442 0.098021 0.106114 0.107240 0.113255 0.119821 0.125476 0.129581 0.137005 0.143390 0.156478 0.165966 0.172261 0.175674 0.182607 0.193076 0.200677 0.208083 0.223826 0.233882 0.242381 0.256137 0.258713 0.261222 0.277352 0.284580 0.295579 0.300120 0.304771 0.311338 0.315984 0.320196 0.327553 0.332470 0.342167 0.355357 0.358693 0.360955 0.366832 0.376421 0.383079 0.390484 0.399130 0.406048 0.412933 0.418561 0.441165 0.450820 0.456185 0.480449 0.490086 0.497858 0.505148 0.525992 0.544555 0.570944 0.579399 0.587436 0.600827 0.605731 0.619532 0.626125 0.635477 0.667605 0.682518 0.695561 0.702326 0.714280 0.750918 0.758986 0.770461 0.786975 0.790855 0.791467 0.810137 0.811470 0.839763 0.858902 0.871515 0.911461 0.923861 0.936496 0.943356 0.951814 0.969236 0.992745 1.013515 1.024557 1.050221 1.060402 1.095597 1.109524 1.116276 1.133518 1.152243 1.168443 1.245174 1.262438 1.282438 1.319252 1.327419 1.356493 1.407102 1.441052 1.470262 1.699398 5.019213 5.038591 5.058743 5.885661 5.888930 5.917824 7.270972 8.537601 22.242416 22.395918 22.498520 22.521595 22.529307 22.580014 22.611764 22.619626 22.641088 22.669915 22.730135 31.472152 41.368228 41.390611 41.532058 191.502206 217.388791 137.017411 121.098082 29.118284 29.118364 29.116864 22.044217 15.957662 15.957029 15.953176 15.954643 15.954372 15.954560 15.954187 15.960611 15.955817 15.957107 15.956968 21.399868 18.405912 20.481244 20.498756 20.498760 17.467425 17.473879 17.477765 2.654728 2.449874 2.882758 2.099366 1.617333 1.516334 1.941929 1.638632 2.769331 1.900478 2.166474 1.393321 1.511072 2.020817 1.603661 1.362851 1.363607 2.016430 1.420338 1.423045 2.091759 1.311443 1.301678 1.959435 1.722357 1.249323 1.277764 1.162209 1.587603 1.963210 1.289910 1.326208 1.128686 1.121221 1.355247 1.250278 1.202441 1.540951 2.276161 2.178810 2.350325 2.204377 1.413088 2.252640 2.419263 1.781972 2.372342 3.054167 2.239035 1.415321 2.684734 2.200945 2.767772 2.912735 1.286076 1.782212 1.422304 1.183106 1.094609 1.428755 1.293520 1.351848 1.392732 1.123855 1.269348 1.337012 1.426945 1.235165 1.384931 1.234127 1.209422 1.253468 1.072590 1.297547 1.405891 1.341341 1.664634 1.299183 1.588587 1.507888 1.491889 1.497926 1.596477 1.564079 1.459892 1.403439 1.280328 1.740445 1.826961 1.706937 1.574339 1.829727 1.842137 1.658309 2.203853 2.020987 1.948934 1.874779 2.328368 2.273819 2.167687 2.190855 1.971466 2.394549 2.307475 2.154938 1.887682 2.870073 2.325806 2.117342 2.774502 2.157198 2.117423 3.144679 2.899451 2.777805 2.485902 2.574813 2.096863 2.271145 2.509746 2.554356 2.586439 2.716063 2.570671 3.071932 2.696500 2.888658 2.710838 2.652517 2.784445 2.717468 2.790826 2.978718 2.665256 2.865642 2.676368 2.893397 2.979659 3.071516 3.060357 3.032705 2.936086 2.949600 2.971022 2.797315 2.966928 2.594984 2.639556 2.705969 2.710749 2.734256 2.587590 2.674245 2.654698 2.810881 2.726252 3.451807 3.868755 3.354378 3.417562 4.432314 3.705092 5.087000 13.856431 13.827881 13.886258 16.516023 16.518668 16.539466 29.713943 34.687633 57.408569 57.409842 57.410515 57.406460 57.406567 57.393419 57.397226 57.394982 57.372460 57.396926 57.383679 80.072039 105.857975 105.855357 105.844553 495.282974 561.546347 1.559152093689D+03 PT3719.300S 2018-04-24T05:29:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.128779 0.895362 -0.196953 -0.482316 -0.485682 -0.478586 -0.035149 -0.588452 -0.704254 -0.729666 0.226660 0.513907 -0.435013 -0.303893 -0.174643 -0.171692 -0.209691 0.217704 0.232008 0.248900 0.223723 0.217071 0.239206 0.234688 0.232430 0.205180 0.316219 0.244478 0.321357 0.277093 0.278782 0.00000 -14.07984 -10.03795 -10.00286 -9.98792 -9.96320 -9.95931 -9.95734 -9.94444 -9.93441 -9.93283 -9.90637 -9.89318 -9.16094 -7.91306 -6.98675 -6.97355 -6.97350 -5.93339 -5.93100 -5.92974 -1.00663 -0.98524 -0.92086 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0.08207 0.00772 0.00619 -0.18304 -0.05118 -0.03343 0.00689 0.09886 -0.03339 0.11804 -0.02154 0.00105 0.00805 0.00865 -0.01112 0.07890 -0.04864 -0.01559 0.01683 0.02244 -0.03613 -0.01283 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74388 1.22397 0.97440 1.01331 1.08496 0.94395 1.80193 1.80014 1.78358 0.22871 0.22885 0.23111 0.89835 0.87498 0.64804 1.03341 0.99850 0.70477 0.74108 1.22731 0.97832 1.00525 1.15334 0.62320 1.79745 1.79572 1.79711 0.20892 0.20815 0.21076 0.70882 0.69615 0.67927 0.44366 0.25145 0.57464 1.13252 0.85917 0.97393 0.86383 1.31896 1.04347 1.01556 0.43527 0.22959 0.36444 1.13292 0.85882 0.99023 1.01170 1.23928 0.83831 1.16383 0.48451 0.28391 0.45610 1.13291 0.85882 0.98960 1.01194 1.18840 1.02493 1.02846 0.45840 0.38500 0.38433 1.15916 0.83106 0.82522 0.75638 0.97058 1.00246 1.14275 0.12086 0.19077 0.45549 1.17438 0.81420 0.72767 0.54811 0.88369 0.86444 0.84286 0.11635 0.03137 0.03546 1.17427 0.81413 0.72423 0.67467 0.86101 0.92512 0.89101 0.12636 0.23509 0.14452 1.17425 0.81434 0.72464 0.69439 0.92693 0.88654 0.89424 0.23214 0.15146 0.18474 1.17426 0.81434 0.72439 0.69431 0.91223 0.88443 0.90699 0.22431 0.16513 0.20819 1.17459 0.81401 0.79325 0.27620 0.89367 0.83403 0.73369 0.07109 0.04417 0.14724 1.17442 0.81409 0.77081 0.30335 0.82357 0.94303 0.79531 -0.10411 -0.19041 0.15943 1.17434 0.81410 0.74861 0.55978 0.90966 0.91229 0.80542 0.11177 0.14182 0.24707 1.17435 0.81406 0.75417 0.55953 0.92239 0.92677 0.77357 0.04376 0.13559 0.21110 1.17443 0.81391 0.75015 0.61344 0.75774 0.94863 0.87225 -0.05967 0.01872 0.24489 1.17438 0.81406 0.75653 0.53609 0.92801 0.92249 0.76423 0.01816 0.08235 0.18671 1.17439 0.81401 0.75575 0.56321 0.91703 0.93335 0.76089 -0.02991 0.11703 0.20050 0.51632 0.26732 0.51344 0.26978 0.50781 0.23995 0.51056 0.27110 0.51056 0.27921 0.50893 0.25314 0.51001 0.25939 0.51044 0.26238 0.51167 0.28951 0.49548 0.18716 0.51294 0.24634 0.50108 0.17323 0.50617 0.20595 0.50568 0.20663 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 30 31 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.216850 0.899409 -0.236733 -0.459605 -0.462808 -0.454724 -0.038525 -0.570411 -0.683680 -0.708576 0.218067 0.510505 -0.424849 -0.315296 -0.134500 -0.183011 -0.206242 0.216361 0.216778 0.252243 0.218341 0.210232 0.237921 0.230602 0.227175 0.198819 0.317369 0.240721 0.325696 0.287881 0.287689 0.00000 3.63675761e+00 -1.42536384e+00 9.42857366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2437 -3.6229 2.3965 10.2135 -143.3434 -116.5427 -120.2357 -8.2163 -2.3468 -4.1107 -16.6361 10.1645 6.4716 -8.2163 -2.3468 -4.1107 463.8809 -0.1922 69.1768 61.9473 -14.1565 43.4681 87.5505 7.0799 26.1194 0.5383 -10173.2363 -810.6488 -884.4215 -85.9246 -234.0257 -34.7393 -53.6390 -223.4991 -24.7296 -1817.5648 -1774.4322 -278.8364 4.5629 -54.4218 -32.0321 0 -1564.9317657 5.508E-9 1.693E-5 -12.3685436,7.5570878,4.8114558,-6.1086537,-1.7447726,-3.0561942 C01 [X(C11H14Cl1N1O3S1)] 3.6367576 -1.4253638 0.9428574 @ 0.000001809 0.000018166 0.000026207 0.000046121 -0.000013410 -0.000043715 -0.000003641 0.000027126 -0.000023634 -0.000013754 -0.000003033 0.000012409 -0.000008086 0.000015619 0.000007202 -0.000039304 -0.000000451 -0.000002923 -0.000034838 -0.000008218 0.000000256 0.000009381 -0.000011011 -0.000004992 0.000027728 0.000004715 0.000003678 -0.000033804 0.000004566 -0.000022174 0.000006730 -0.000023607 0.000011175 0.000016447 -0.000016391 0.000006840 -0.000018561 0.000003260 -0.000001057 -0.000030834 0.000001592 -0.000005714 -0.000051617 0.000007960 -0.000001688 0.000039235 0.000017615 0.000010002 0.000037125 -0.000025716 -0.000004435 0.000019506 -0.000010010 0.000005542 0.000007104 -0.000004130 -0.000006506 0.000007309 0.000005045 0.000003062 -0.000017313 -0.000010881 -0.000016005 -0.000003895 -0.000007315 0.000011017 0.000027108 0.000008080 0.000016465 -0.000006110 0.000004164 0.000012572 0.000000931 -0.000013186 0.000022977 0.000012330 0.000013422 -0.000002223 0.000010681 -0.000008252 -0.000013200 -0.000003796 0.000006312 -0.000000087 -0.000000866 0.000009492 -0.000001139 -0.000002904 0.000001520 0.000001154 -0.000000221 0.000006956 -0.000001065 261.64059999999984 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(14,15);/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1,16.3;/rA:31Cl0S3O1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000293147 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.64059999999984 0 1 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(14,15);/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1,16.3;/rA:31Cl0S3O1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8828.inp" -scrdir="/scratch/" chk=000293147-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293147 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000196 0.000061 0.164570 0.028894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.132241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.1372175670 214 488 214 72 72 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 31 31 31 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 0 0 261.64059999999984 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(14,15);/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1,16.3;/rA:31Cl0S3O1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432111 0.000000 7.829294 7.012488 0.000000 3.294204 1.618229 7.262460 0.000000 3.284006 1.619320 8.065092 2.828306 0.000000 6.923059 6.059446 2.347009 6.790782 6.752747 0.000000 9.597310 9.221856 3.302104 9.881762 10.026787 3.409131 0.000000 9.226524 8.471921 2.455993 9.060209 9.213537 2.469354 1.567784 0.000000 9.792173 9.570069 3.254765 10.045258 10.576313 4.214141 1.545917 2.581861 0.000000 8.846523 8.743136 4.007410 9.601910 9.460317 3.364712 1.547097 2.585572 2.555152 0.000000 7.884530 7.066897 1.264412 7.573256 7.922315 1.409775 2.591417 1.527019 3.130911 3.141400 0.000000 5.617849 4.647713 2.976968 5.409380 5.403228 1.413291 4.699531 3.843382 5.305351 4.467431 2.545730 0.000000 5.102139 4.115626 4.381370 5.228812 4.508473 2.424816 5.632321 4.854607 6.427726 5.106377 3.782036 1.426251 0.000000 5.161517 4.131158 2.882271 4.518610 5.230914 2.492080 5.403626 4.572074 5.643911 5.349384 3.069411 1.425636 2.469203 0.000000 3.313678 1.865273 5.272273 2.850112 2.848232 4.194463 7.386599 6.610959 7.803566 6.967728 5.225432 2.782470 2.402573 2.416098 0.000000 3.964427 2.811701 5.376796 4.101874 3.127326 3.722903 6.943272 6.187896 7.613058 6.368914 4.994486 2.460235 1.404141 2.855783 1.406176 0.000000 4.029097 2.819703 4.236383 3.129129 4.093513 3.762124 6.756866 5.966264 6.959845 6.563867 4.473588 2.449916 2.834922 1.407792 1.404672 2.478290 0.000000 10.636995 10.221460 4.234893 10.910016 10.951559 4.284238 1.109779 2.143603 2.162801 2.162221 3.493336 5.640783 6.489886 6.422923 8.373018 7.844303 7.787997 0.000000 9.441625 8.583864 3.313967 9.299936 9.139715 2.571970 2.193824 1.108176 3.524236 2.827164 2.182661 3.966703 4.712818 4.949122 6.726509 6.100110 6.283681 2.430163 0.000000 10.011056 9.125011 2.620483 9.564635 9.910312 3.294963 2.186316 1.104392 2.777246 3.523566 2.126953 4.585180 5.692122 5.116264 7.287024 6.981068 6.517205 2.456385 1.788208 0.000000 10.525443 10.139341 3.379836 10.487705 11.174119 4.741505 2.203116 2.818772 1.104997 3.522457 3.463903 5.857327 7.072906 6.083713 8.372121 8.259951 7.426183 2.508330 3.798958 2.559814 0.000000 10.303647 10.300537 4.296607 10.823150 11.314255 5.104341 2.189610 3.539642 1.105440 2.781543 4.150393 6.154974 7.188755 6.513737 8.571928 8.351023 7.773944 2.507561 4.357685 3.778655 1.789989 0.000000 8.898906 8.744717 2.682457 9.148639 9.848657 3.871777 2.203668 2.876004 1.104308 2.848406 2.843485 4.738491 5.929851 4.870287 7.039657 6.997387 6.119423 3.096764 3.898398 3.174694 1.780125 1.789962 0.000000 9.440172 9.561493 4.912825 10.440460 10.297142 4.439568 2.191106 3.540711 2.805284 1.104863 4.171127 5.466146 6.048355 6.284947 7.841179 7.250772 7.448110 2.489194 3.802530 4.354194 3.807863 2.576332 3.211160 0.000000 7.802970 7.812374 3.620651 8.662073 8.609837 2.919145 2.206649 2.912856 2.819127 1.106127 2.893456 3.765986 4.422884 4.540392 6.082874 5.580293 5.670926 3.098237 3.291751 3.903134 3.849102 3.128989 2.665489 1.780866 0.000000 8.938776 8.726455 4.537476 9.710694 9.262298 3.348980 2.211981 2.815412 3.528905 1.107872 3.455960 4.464489 4.849408 5.572878 6.955261 6.157612 6.742150 2.529705 2.606917 3.818817 4.385925 3.804793 3.866472 1.783169 1.795653 0.000000 7.349512 6.533389 3.219039 7.431133 7.026154 1.022963 3.362052 2.524231 4.476431 3.099292 2.067546 2.073443 2.535030 3.377416 4.700459 3.936474 4.523192 4.070642 2.219399 3.471740 5.069156 5.274743 4.339924 4.170914 2.863311 2.760507 0.000000 5.843925 4.973854 4.895909 6.200866 5.102601 2.641615 5.533558 4.816773 6.545481 4.877394 4.048141 2.191798 1.096466 3.463096 3.399760 2.162277 3.931386 6.263544 4.451696 5.725870 7.233452 7.250776 6.210172 5.793747 4.357316 4.396099 2.301734 0.000000 5.939152 4.999347 2.158948 5.125043 6.204150 2.735823 5.103083 4.287318 5.100915 5.307225 2.770418 2.179045 3.453194 1.090980 3.416016 3.946599 2.179858 6.128878 4.870852 4.654820 5.405147 6.010012 4.273500 6.213346 4.555991 5.703230 3.742417 4.358724 0.000000 3.968725 2.929758 6.419386 4.423677 2.689162 4.607271 7.750293 7.033544 8.515596 7.051972 5.944843 3.459773 2.183788 3.949419 2.182218 1.093856 3.463595 8.597976 6.828098 7.867078 9.205069 9.208680 7.946202 7.887678 6.302121 6.719291 4.640905 2.508997 5.040300 0.000000 4.077551 2.939071 4.687187 2.679171 4.412066 4.665629 7.458257 6.691855 7.471979 7.362158 5.167745 3.448847 3.928982 2.180543 2.178388 3.462347 1.094295 8.510828 7.117942 7.136979 7.861173 8.276047 6.552769 8.207059 6.445126 7.644758 5.503659 5.025437 2.528378 4.355896 0.000000 C11H14ClNO3S 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 0 0 261.64059999999984 AuxInfo=1/0/N:9,10,13,14,16,17,8,7,12,15,11,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(14,15);/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1,16.3;/rA:31Cl0S3O1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s7;s7;s3s6s8;s6;s12;s12;s2;s13s15;s14s15;s7;s8;s8;s9;s9;s9;s10;s10;s10;s6;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8947272 0.1312358 0.1294927 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= 9591 NPrTT= 47368 LenC2= 7949 LenP2D= 25051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.22D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1564.21125000296 -1564.35839695067 -0.147146947719 -1563.99745720147 0.360939749201 -1562.36965771107 1.627799490399 -1562.36962794252 0.000029768552 -1558.63972103415 3.729906908377 -1559.43855172804 -0.798830693898 -1558.43544950267 1.003102225374 -1564.42077001455 -5.985320511882 -1558.89145867821 5.529311336340 -1563.99927620269 -5.107817524475 -1564.33437980942 -0.335103606737 -1564.91185828127 -0.577478471851 -1564.89743798231 0.014420298969 -1564.82967476703 0.067763215276 -1564.92320127780 -0.093526510772 -1564.93159633976 -0.008395061963 -1564.93168089891 -0.000084559144 -1564.93169453698 -0.000013638076 -1564.93169814222 -0.000003605236 -1564.93169838948 -0.000000247258 -1564.93169860924 -0.000000219758 -1564.93169869676 -0.000000087528 -1564.93169870737 -0.000000010603 -1564.93169870798 -0.000000000616 -1564.93169870811 -0.000000000129 -1564.93169870813 -0.000000000015 -1564.93169870819 -0.000000000063 -1564.93169871 28 1.559152180519e+03 -6.464903780657e+03 1.951682683864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 1.14D+03 2.36D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 6.55D+02 5.25D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 4.94D+00 5.64D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 9.05D-03 1.66D-02. 66 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 2.83D-06 1.66D-04. 12 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 2.40D-10 2.67D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 7.74D-14 5.12D-08. 1 vectors produced by pass 7 Test12= 1.06D-14 1.04D-09 XBig12= 1.82D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.600 16.113 143.992 -6.420 8.630 151.085 536.341 39.521 390.870 -1.156 25.397 407.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1954.800S 2018-04-24T05:37:18.000+02:00 -100.68363 -88.32118 -18.80940 -18.80899 -18.77080 -14.07982 -10.03796 -10.00285 -9.98792 -9.96320 -9.95930 -9.95734 -9.94444 -9.93441 -9.93283 -9.90637 -9.89318 -9.16095 -7.91306 -6.98676 -6.97356 -6.97350 -5.93339 -5.93100 -5.92973 -1.00663 -0.98524 -0.92087 -0.90147 -0.82854 -0.76254 -0.74379 -0.72939 -0.71697 -0.67947 -0.64933 -0.63151 -0.61503 -0.59075 -0.55712 -0.53839 -0.52233 -0.49252 -0.46656 -0.45352 -0.44616 -0.44087 -0.43598 -0.42646 -0.42091 -0.41448 -0.40261 -0.39651 -0.39518 -0.37473 -0.36548 -0.35535 -0.35383 -0.34274 -0.31988 -0.31186 -0.30780 -0.30352 -0.28859 -0.28614 -0.27718 -0.27684 -0.27340 -0.25962 -0.25404 -0.23911 -0.23332 -0.18314 -0.10625 -0.08355 -0.07167 -0.03817 -0.01882 -0.01069 0.01382 0.06066 0.06651 0.07951 0.09044 0.09802 0.10609 0.10723 0.11323 0.11979 0.12548 0.12958 0.13701 0.14339 0.15646 0.16596 0.17226 0.17568 0.18260 0.19307 0.20068 0.20809 0.22381 0.23387 0.24242 0.25613 0.25872 0.26122 0.27735 0.28455 0.29557 0.30007 0.30476 0.31135 0.31597 0.32019 0.32756 0.33246 0.34214 0.35538 0.35868 0.36097 0.36686 0.37644 0.38310 0.39045 0.39915 0.40605 0.41292 0.41857 0.44115 0.45085 0.45624 0.48045 0.49009 0.49786 0.50514 0.52598 0.54448 0.57094 0.57941 0.58744 0.60084 0.60572 0.61957 0.62611 0.63544 0.66760 0.68252 0.69559 0.70234 0.71416 0.75095 0.75898 0.77045 0.78693 0.79083 0.79146 0.81012 0.81145 0.83973 0.85889 0.87153 0.91145 0.92384 0.93649 0.94333 0.95180 0.96922 0.99273 1.01353 1.02455 1.05023 1.06034 1.09559 1.10949 1.11625 1.13351 1.15225 1.16845 1.24517 1.26243 1.28242 1.31926 1.32741 1.35649 1.40709 1.44105 1.47031 1.69936 5.01919 5.03860 5.05874 5.88564 5.88895 5.91781 7.27097 8.53757 22.24242 22.39591 22.49852 22.52160 22.52931 22.58002 22.61176 22.61963 22.64110 22.66991 22.73014 31.47217 41.36822 41.39061 41.53205 191.50221 217.38878 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 30 31 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.216886 0.899538 -0.236539 -0.459628 -0.462832 -0.454556 -0.038577 -0.570360 -0.683641 -0.708608 0.217566 0.510500 -0.424782 -0.315239 -0.134532 -0.183062 -0.206185 0.216389 0.216813 0.252204 0.218330 0.210228 0.237919 0.230596 0.227190 0.198842 0.317335 0.240713 0.325691 0.287889 0.287685 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 Cl S O O O N C C C C C C C C C C C -0.216886 0.899538 -0.236539 -0.459628 -0.462832 -0.137221 0.177812 -0.101342 -0.017165 -0.051980 0.217566 0.510500 -0.184069 0.010452 -0.134532 0.104827 0.081499 0.00000 -3.66118923e+00 4.88864773e-01 1.58214348e+00 3.04599627e+02 1.61130596e+01 1.43992438e+02 -6.41967823e+00 8.62988710e+00 1.51084739e+02 -18.5771 -11.7167 -4.4670 -2.9902 -0.0019 -0.0015 0.0002 24.0682 27.8534 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 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|A|A|A|A|A|A -11.0371 24.0448 27.6626 55.5137 60.2245 86.1488 100.2405 129.3098 173.1066 182.4795 190.0587 200.1216 214.4686 234.6949 245.8831 292.1015 311.8174 320.7659 357.7452 373.9745 376.1425 412.3067 414.8893 446.5756 461.6015 525.6005 552.9332 613.8787 646.3152 652.4170 718.5766 744.3614 783.8107 818.6876 824.2839 826.4565 863.5515 896.9234 919.1052 924.6579 958.8610 960.9208 963.1697 964.4764 977.4641 1002.7478 1046.4582 1065.4401 1100.9286 1122.8550 1179.4842 1184.5612 1188.6648 1248.4742 1259.3315 1269.6857 1294.2716 1329.3972 1345.6304 1368.9315 1383.4711 1403.5286 1411.9028 1457.1705 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