Gaussian 09 GINC-KIMIK2075 CBGUSER 000284385 EM64L-G09RevD.01 29-Mar-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 281.6732999999998 0 1 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18907.inp" -scrdir="/scratch/" chk=000284385.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 000284385 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 R33 1 2 2 2 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 4 7 8 6 9 23 7 10 20 21 22 9 11 12 13 14 15 24 16 25 17 26 18 27 16 28 29 19 30 19 31 1.7233 1.4528 1.4534 1.7785 1.7107 1.4935 1.3906 1.0176 1.5255 1.5194 1.1343 1.1073 1.1099 1.4077 1.4061 1.4272 1.4029 1.4032 1.3871 1.0967 1.3835 1.0854 1.3972 1.0917 1.3966 1.0911 1.4097 1.0865 1.0923 1.3971 1.0907 1.3974 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 3 3 3 4 4 7 6 6 9 5 5 5 7 7 10 2 2 2 6 6 21 2 2 9 5 5 8 6 6 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 1 1 17 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 8 7 8 8 9 23 23 7 10 20 10 20 20 6 21 22 21 22 22 9 11 11 8 12 12 13 14 14 15 24 24 16 25 25 17 26 26 18 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 118.1643 108.369 109.9763 106.3714 110.7862 101.8076 124.5591 116.2199 119.2209 111.2399 108.6917 107.299 111.2802 108.6069 109.6343 108.6226 111.6118 111.2244 112.2137 110.0212 103.0932 121.553 119.24 119.2055 122.2177 117.8673 119.9102 119.1587 120.9214 119.9172 121.0409 119.1884 119.7688 119.3329 120.2421 120.4238 120.3145 120.3089 119.3763 120.351 120.0338 119.6152 119.5248 120.6198 119.8553 120.9818 119.8134 119.2047 118.7522 120.6322 120.6155 118.7248 120.6952 120.5797 119.0422 119.0179 121.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 9 9 9 23 23 23 6 6 23 23 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 2 2 11 11 2 2 9 9 5 5 8 8 6 6 14 14 6 6 13 13 8 8 24 24 9 9 25 25 10 10 26 26 10 10 27 27 11 11 28 28 13 13 30 30 14 14 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 6 21 22 6 21 22 6 21 22 9 11 9 11 9 11 7 10 20 7 10 20 8 12 8 12 2 21 22 2 21 22 2 21 22 13 14 13 14 13 14 5 12 5 12 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 16 28 16 28 15 29 15 29 19 30 19 30 19 31 19 31 12 29 12 29 1 18 1 18 1 17 1 17 170.5483 46.3114 -68.2239 -61.4338 174.3293 59.7941 54.6247 -69.6122 175.8526 -141.9342 38.5144 85.599 -93.9525 -27.1912 153.2574 33.6002 156.458 -85.0589 -146.5665 -23.7086 94.7744 -1.8048 178.9935 178.3665 -0.8352 -59.6568 64.2219 178.3792 178.9858 -57.1355 57.0218 58.2141 -177.9072 -63.7499 123.6109 -56.9899 -113.5555 65.8437 6.6108 -173.99 1.842 -178.9723 -178.6064 0.5793 179.0523 -1.4626 -0.5098 178.9753 179.1018 -1.301 -0.119 179.4782 179.4124 -0.3682 0.007 -179.7736 -179.5617 0.3143 -0.167 179.709 -0.0246 -179.9313 -179.5068 0.5865 -0.425 179.7175 179.9786 0.1211 0.1479 -179.824 179.9306 -0.0413 0.166 179.9674 -179.7106 0.0908 0.5008 -179.6409 -179.5918 0.2666 179.8353 -0.1495 -0.1928 179.8224 -179.9919 -0.0071 0.2065 -179.8087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 10731 NPrTT= 53734 LenC2= 9258 LenP2D= 29633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00540 0.00717 0.01070 0.01442 0.01621 0.01799 0.01905 0.01988 0.02027 0.02054 0.02085 0.02093 0.02103 0.02113 0.02125 0.02127 0.02127 0.02130 0.02146 0.02148 0.02195 0.03913 0.04390 0.04954 0.05757 0.06548 0.06831 0.07620 0.08995 0.09842 0.11890 0.12314 0.14719 0.15796 0.15955 0.15973 0.15996 0.16000 0.16002 0.16003 0.16017 0.16083 0.18344 0.20420 0.21068 0.22013 0.22039 0.22613 0.23100 0.24108 0.24336 0.24936 0.25000 0.25271 0.28046 0.28890 0.30344 0.30553 0.32158 0.32643 0.32944 0.33864 0.34058 0.34570 0.34632 0.34704 0.34740 0.34888 0.35248 0.35402 0.39200 0.40126 0.41784 0.41917 0.43269 0.44057 0.44716 0.45305 0.45517 0.46047 0.46535 0.46920 0.47118 0.48666 0.56908 0.89598 RFO step: Lambda=-4.23275596D-08. 1 2 0.00138281 0.00000099 0.00000100 0.00000091 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 R32 R33 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 A55 A56 A57 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44062 3.08918 3.10221 3.65937 3.54475 2.79464 2.64127 1.92867 2.91208 2.88722 2.10309 2.08007 2.07853 2.68999 2.65537 2.70068 2.67600 2.68133 2.66288 2.07047 2.65604 2.07310 2.66951 2.07158 2.66701 2.07099 2.68040 2.06647 2.07029 2.66101 2.06648 2.66358 2.06690 2.09868 1.96179 1.90917 1.82728 1.92683 1.69693 2.20365 2.01612 2.03819 1.93008 1.92715 1.92847 1.91684 1.85963 1.90033 1.84670 1.84388 1.83135 2.00162 1.96322 1.96017 2.07939 2.04718 2.15657 2.16648 2.09167 2.02444 2.09365 2.11008 2.07897 2.08038 2.08037 2.12239 2.11259 2.07575 2.09481 2.10919 2.09220 2.08179 2.10768 2.09189 2.08360 2.07414 2.10222 2.10682 2.11763 2.07574 2.08977 2.07188 2.10904 2.10225 2.07275 2.10983 2.10060 2.07923 2.07807 2.12588 3.00754 0.87810 -1.19639 -0.96880 -3.09824 1.11045 1.00968 -1.11975 3.08894 -2.55266 0.59937 1.38351 -1.74764 -0.51300 2.63904 0.70627 2.83144 -1.34838 -2.68392 -0.55875 1.54462 -0.09626 3.08422 -2.98649 0.19399 -1.15120 0.87366 -3.14111 3.00075 -1.25758 1.01084 0.94519 2.97005 -1.04472 2.32996 -0.84532 -1.82025 1.28765 0.20983 -2.96545 0.08506 -3.09406 -3.06767 0.03640 3.09819 -0.05372 -0.03245 3.09882 3.09344 -0.03941 -0.01235 3.13799 3.10566 -0.03807 -0.00284 3.13661 -3.11079 0.03496 -0.00261 -3.14004 0.00335 -3.13627 -3.12766 0.01591 -0.01478 3.13780 3.11797 -0.01263 0.00525 3.14039 -3.13422 0.00092 0.00547 -3.14078 -3.14027 -0.00333 0.01955 -3.13312 -3.12402 0.00649 3.13552 -0.00230 0.00035 -3.13747 -3.14082 -0.00301 0.00540 -3.13997 0.00003 -0.00008 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 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 0.00000 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 0.00000 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 0.00017 -0.00022 0.00000 -0.00005 -0.00028 -0.00014 -0.00004 -0.00001 -0.00006 0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00003 0.00010 -0.00009 -0.00001 0.00007 0.00024 -0.00001 -0.00004 0.00015 0.00005 -0.00006 -0.00028 0.00006 0.00007 -0.00007 0.00009 0.00005 0.00006 -0.00012 0.00000 -0.00021 0.00020 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00008 -0.00008 -0.00006 0.00014 0.00048 0.00040 0.00034 0.00036 0.00028 0.00022 0.00035 0.00026 0.00020 -0.00066 -0.00052 -0.00070 -0.00057 -0.00062 -0.00049 -0.00111 -0.00132 -0.00124 -0.00029 -0.00051 -0.00043 0.00086 0.00096 0.00003 0.00014 0.00051 0.00061 0.00055 0.00053 0.00063 0.00057 0.00056 0.00066 0.00060 0.00051 0.00035 0.00055 0.00039 0.00052 0.00035 0.00013 0.00003 -0.00001 -0.00011 -0.00010 -0.00003 0.00004 0.00012 0.00000 -0.00001 0.00009 0.00008 -0.00013 -0.00022 0.00003 -0.00006 0.00015 0.00012 -0.00001 -0.00005 0.00004 -0.00002 -0.00003 -0.00009 -0.00002 -0.00007 -0.00001 -0.00006 -0.00004 -0.00008 0.00005 0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00001 0.00006 -0.00002 0.00003 0.00002 0.00007 0.00004 -0.00001 0.00007 0.00002 0.00010 -0.00003 0.00008 0.00013 0.00006 0.00000 -0.00005 0.00000 0.00005 0.00006 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00009 0.00006 -0.00002 -0.00005 0.00000 -0.00013 0.00010 0.00003 0.00006 0.00004 0.00001 0.00000 0.00007 -0.00006 -0.00007 -0.00003 -0.00007 0.00004 0.00002 0.00003 0.00000 -0.00007 0.00001 0.00006 0.00004 0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00027 0.00030 0.00031 0.00040 0.00042 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0.00008 -0.00014 -0.00001 -0.00007 0.00033 0.00001 0.00001 0.00019 0.00006 -0.00006 -0.00020 0.00000 0.00000 -0.00010 0.00003 0.00009 0.00008 -0.00009 0.00000 -0.00027 0.00021 0.00007 0.00004 0.00001 -0.00003 -0.00006 0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00004 0.00008 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00010 0.00005 0.00005 -0.00010 0.00003 0.00007 -0.00010 -0.00006 0.00017 0.00075 0.00070 0.00065 0.00076 0.00071 0.00065 0.00069 0.00063 0.00058 -0.00096 -0.00095 -0.00112 -0.00111 -0.00093 -0.00092 -0.00196 -0.00204 -0.00204 -0.00024 -0.00033 -0.00033 0.00179 0.00143 0.00005 -0.00030 0.00066 0.00066 0.00065 0.00059 0.00060 0.00058 0.00069 0.00070 0.00068 0.00065 0.00057 0.00080 0.00072 0.00069 0.00061 -0.00009 0.00025 -0.00010 0.00024 -0.00011 -0.00005 -0.00011 -0.00004 0.00020 0.00025 -0.00013 -0.00008 -0.00017 -0.00012 -0.00010 -0.00005 0.00015 0.00013 0.00008 0.00005 -0.00015 0.00002 -0.00022 -0.00005 -0.00011 0.00007 -0.00016 0.00002 0.00007 0.00008 0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00002 0.00025 0.00007 0.00008 -0.00009 0.00003 -0.00002 0.00002 -0.00003 -0.00005 0.00000 -0.00003 0.00001 3.44089 3.08893 3.10229 3.65945 3.54454 2.79450 2.64118 1.92866 2.91207 2.88732 2.10311 2.08006 2.07852 2.69003 2.65530 2.70069 2.67598 2.68129 2.66289 2.07047 2.65604 2.07308 2.66952 2.07157 2.66705 2.07098 2.68037 2.06646 2.07029 2.66095 2.06645 2.66352 2.06688 2.09876 1.96182 1.90925 1.82714 1.92682 1.69686 2.20398 2.01614 2.03820 1.93027 1.92721 1.92840 1.91664 1.85963 1.90033 1.84659 1.84391 1.83144 2.00170 1.96313 1.96017 2.07912 2.04738 2.15663 2.16651 2.09168 2.02440 2.09359 2.11009 2.07902 2.08033 2.08038 2.12243 2.11255 2.07583 2.09478 2.10918 2.09219 2.08181 2.10767 2.09188 2.08363 2.07413 2.10223 2.10682 2.11767 2.07569 2.08976 2.07178 2.10909 2.10230 2.07265 2.10986 2.10067 2.07913 2.07800 2.12605 3.00829 0.87880 -1.19574 -0.96804 -3.09753 1.11111 1.01037 -1.11912 3.08952 -2.55362 0.59842 1.38239 -1.74875 -0.51393 2.63811 0.70431 2.82940 -1.35042 -2.68416 -0.55907 1.54430 -0.09447 3.08565 -2.98644 0.19368 -1.15055 0.87432 -3.14046 3.00133 -1.25698 1.01142 0.94588 2.97075 -1.04403 2.33061 -0.84475 -1.81946 1.28837 0.21052 -2.96484 0.08496 -3.09381 -3.06777 0.03664 3.09808 -0.05377 -0.03256 3.09878 3.09363 -0.03917 -0.01248 3.13791 3.10549 -0.03819 -0.00294 3.13656 -3.11064 0.03509 -0.00253 -3.13998 0.00321 -3.13624 -3.12788 0.01586 -0.01489 3.13787 3.11781 -0.01261 0.00531 3.14047 -3.13421 0.00095 0.00544 -3.14082 -3.14027 -0.00335 0.01981 -3.13305 -3.12393 0.00640 3.13554 -0.00231 0.00036 -3.13749 -3.14087 -0.00301 0.00537 -3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.005741 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072077e-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 R32 R33 1 2 2 2 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 3 4 7 8 6 9 23 7 10 20 21 22 9 11 12 13 14 15 24 16 25 17 26 18 27 16 28 29 19 30 19 31 1.8207 1.6347 1.6416 1.9365 1.8758 1.4789 1.3977 1.0206 1.541 1.5279 1.1129 1.1007 1.0999 1.4235 1.4052 1.4291 1.4161 1.4189 1.4091 1.0956 1.4055 1.097 1.4126 1.0962 1.4113 1.0959 1.4184 1.0935 1.0956 1.4081 1.0935 1.4095 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 3 3 3 4 4 7 6 6 9 5 5 5 7 7 10 2 2 2 6 6 21 2 2 9 5 5 8 6 6 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 1 1 17 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 8 7 8 8 9 23 23 7 10 20 10 20 20 6 21 22 21 22 22 9 11 11 8 12 12 13 14 14 15 24 24 16 25 25 17 26 26 18 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 120.2458 112.4023 109.3873 104.6957 110.3992 97.2269 126.2598 115.5154 116.7798 110.5854 110.4177 110.493 109.827 106.5489 108.8808 105.8079 105.6466 104.9287 114.6844 112.4844 112.3098 119.1402 117.2946 123.5623 124.1299 119.8438 115.9917 119.9575 120.8988 119.116 119.1967 119.1964 121.6041 121.0423 118.9319 120.024 120.8477 119.8743 119.2778 120.7615 119.8566 119.3815 118.8394 120.4485 120.712 121.331 118.931 119.735 118.71 120.839 120.45 118.7596 120.8841 120.3557 119.1311 119.0644 121.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 9 9 9 23 23 23 6 6 23 23 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 2 2 11 11 2 2 9 9 5 5 8 8 6 6 14 14 6 6 13 13 8 8 24 24 9 9 25 25 10 10 26 26 10 10 27 27 11 11 28 28 13 13 30 30 14 14 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 6 21 22 6 21 22 6 21 22 9 11 9 11 9 11 7 10 20 7 10 20 8 12 8 12 2 21 22 2 21 22 2 21 22 13 14 13 14 13 14 5 12 5 12 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 16 28 16 28 15 29 15 29 19 30 19 30 19 31 19 31 12 29 12 29 1 18 1 18 1 17 1 172.3192 50.3115 -68.5482 -55.5084 -177.5161 63.6242 57.8506 -64.1572 176.9831 -146.2569 34.3414 79.2691 -100.1326 -29.3928 151.2056 40.466 162.2295 -77.2565 -153.7773 -32.0138 88.5002 -5.5151 176.7128 -171.1134 11.1146 -65.9591 50.0568 -179.9725 171.9302 -72.0539 57.9168 54.1557 170.1715 -59.8578 133.4968 -48.4333 -104.2928 73.7771 12.0225 -169.9076 4.8734 -177.2765 -175.7647 2.0854 177.5134 -3.078 -1.8594 177.5492 177.2408 -2.2582 -0.7075 179.7935 177.9413 -2.1812 -0.1629 179.7146 -178.2354 2.0032 -0.1495 -179.911 0.1921 -179.6948 -179.2017 0.9114 -0.8471 179.783 178.6464 -0.7235 0.3005 179.931 -179.5777 0.0527 0.3134 -179.9535 -179.924 -0.1909 1.1203 -179.5147 -178.9931 0.3719 179.6518 -0.1316 0.0199 -179.7636 -179.9558 -0.1722 0.3096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.6732999999998 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.455796 0.000000 9.271242 1.452828 0.000000 8.812921 1.453392 2.493260 0.000000 6.664455 3.057498 4.298302 3.597777 0.000000 6.019852 2.687535 3.916685 3.043617 1.493512 0.000000 6.724878 1.778494 2.627218 2.594712 2.491665 1.525474 0.000000 8.795364 1.710672 2.595232 2.608336 2.450001 2.988755 2.708238 0.000000 7.988081 2.725496 3.814119 3.437307 1.390552 2.553502 2.942378 1.407709 0.000000 4.500632 4.075733 5.130489 4.443003 2.448173 1.519381 2.513556 4.394945 3.751471 0.000000 10.132234 2.693209 3.020325 3.474008 3.716916 4.394063 3.997041 1.406090 2.427009 5.782180 0.000000 8.714374 4.043421 4.983375 4.707002 2.413683 3.827033 4.333412 2.454016 1.427206 4.813159 2.805511 0.000000 3.988025 5.008640 6.109830 5.026650 3.551350 2.520682 3.537243 5.505057 4.887506 1.402921 6.908684 5.926402 0.000000 3.987355 4.783119 5.615234 5.468435 2.998078 2.543384 3.142637 4.904968 4.171928 1.403249 6.193776 5.030975 2.429200 0.000000 10.701142 3.991457 4.372291 4.704466 4.198275 5.218603 5.082350 2.431573 2.808538 6.504466 1.387094 2.430860 7.661277 6.788366 0.000000 10.045450 4.517188 5.189013 5.203759 3.677006 4.977136 5.208222 2.806925 2.425998 6.084046 2.416292 1.383473 7.224647 6.277560 1.409689 0.000000 2.694259 6.306271 7.313731 6.393273 4.711476 3.811729 4.715297 6.781277 6.082321 2.428784 8.178752 7.013372 1.397169 2.808022 8.876735 8.349986 0.000000 2.694217 6.128031 6.904312 6.748434 4.306230 3.826721 4.426033 6.300551 5.519287 2.429059 7.580410 6.268855 2.808694 1.396646 8.129799 7.539081 2.443409 0.000000 1.723285 6.759722 7.637357 7.120220 4.992087 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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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 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 0.74381 1.22405 0.97436 1.00994 1.08807 0.92486 1.78437 1.80180 1.80278 0.22816 0.22739 0.22707 0.69696 0.91163 0.92675 0.54328 0.93731 0.94184 0.74088 1.22759 0.97486 1.00598 1.13481 0.45944 1.80029 1.80012 1.80072 0.20834 0.20801 0.20694 0.75487 0.75323 0.76480 0.48929 0.40453 0.22135 1.13252 0.85907 0.95373 1.02837 1.19390 1.17617 1.04225 0.44900 0.41349 0.33449 1.13253 0.85908 0.95272 1.03205 1.23334 1.15734 1.01940 0.47708 0.40866 0.31061 1.15907 0.83120 0.80819 0.76422 0.95849 0.96146 1.20315 0.14772 0.18452 0.47288 1.17433 0.81402 0.72337 0.65278 0.86498 0.80490 0.92985 0.06398 0.04052 0.17814 1.17417 0.81404 0.72033 0.74108 0.86003 0.94700 0.92334 0.10557 0.23652 0.15705 1.17406 0.81394 0.73558 0.51898 0.93915 0.86731 0.92209 0.10662 -0.11060 0.25247 1.17438 0.81394 0.76952 0.27163 0.84050 0.94313 0.79669 -0.03008 -0.25857 0.14397 1.17434 0.81392 0.75108 0.39753 0.89705 0.83081 0.88265 -0.16309 0.08296 -0.16662 1.17438 0.81402 0.75704 0.53994 0.90722 0.94855 0.76174 0.04183 0.11260 0.19737 1.17428 0.81412 0.74706 0.53013 0.92838 0.89898 0.82423 0.12416 0.11965 0.25411 1.17437 0.81400 0.75363 0.55769 0.92270 0.81749 0.88599 0.08168 0.22690 0.21725 1.17435 0.81399 0.75188 0.53457 0.93485 0.81862 0.87892 0.12634 0.18881 0.15526 1.17433 0.81419 0.75058 0.51540 0.93725 0.89943 0.80220 0.15402 -0.02191 0.23060 1.17442 0.81410 0.76047 0.51683 0.91995 0.93653 0.75395 -0.01134 0.11619 0.20613 1.17435 0.81404 0.75242 0.51421 0.94053 0.81659 0.87383 0.09239 0.14170 0.07868 1.17435 0.81404 0.75179 0.52014 0.91548 0.82888 0.88726 -0.03076 0.20320 0.15402 1.17439 0.81397 0.75578 0.61113 0.80793 0.86716 0.92119 -0.05933 0.17649 0.09301 0.50142 0.20359 0.50040 0.21549 0.49738 0.18921 0.49518 0.18966 0.50978 0.21725 0.51842 0.24394 0.51579 0.22807 0.51607 0.21945 0.51767 0.23832 0.51711 0.24873 0.51282 0.22534 0.51303 0.22618 2.8116 5.5412 0.4507 6.2301 -129.3310 -132.1830 -128.0002 -18.6945 1.8979 -1.4099 0.5070 -2.3449 1.8379 -18.6945 1.8979 -1.4099 -170.6558 87.6138 16.9032 1.0205 39.8296 17.9063 13.5467 21.7689 11.8533 -10.8716 -8150.9098 -1574.6193 -512.8505 -384.8971 154.7228 -349.7877 -1.3859 30.3778 -54.8891 -1653.1430 -1486.1287 -377.8721 -71.0979 -20.7789 -87.2342 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 0 281.6732999999998 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.685255 0.000000 9.718040 1.634726 0.000000 8.919816 1.641621 2.840909 0.000000 6.845792 3.160191 4.580958 3.711746 0.000000 6.163327 2.783947 4.219033 3.121095 1.478858 0.000000 6.817166 1.936454 2.972378 2.838602 2.482797 1.541007 0.000000 9.062863 1.875803 2.868235 2.891407 2.492487 3.073193 2.860489 0.000000 8.201781 2.854017 4.098089 3.614951 1.397702 2.566250 2.997469 1.423482 0.000000 4.635952 4.187063 5.466011 4.478025 2.469382 1.527853 2.511214 4.511597 3.801475 0.000000 10.413480 2.812558 3.184042 3.763711 3.784042 4.478052 4.134329 1.405159 2.492467 5.902672 0.000000 8.969139 4.161687 5.236503 4.871725 2.446236 3.848609 4.385107 2.419052 1.429138 4.880517 2.829260 0.000000 4.104199 5.032089 6.325754 4.926444 3.651622 2.549585 3.477013 5.617651 4.980608 1.416076 7.022701 6.067799 0.000000 4.103678 5.003609 6.090270 5.624774 2.974940 2.564001 3.212704 5.064224 4.220928 1.418897 6.365437 5.071478 2.444151 0.000000 11.002657 4.136143 4.564547 4.983694 4.276440 5.305508 5.218580 2.427328 2.880114 6.631264 1.409136 2.461836 7.811372 6.939952 0.000000 10.331265 4.653436 5.417998 5.422865 3.735764 5.031828 5.302718 2.778813 2.467701 6.182662 2.434286 1.405518 7.380427 6.368538 1.418409 0.000000 2.791771 6.360048 7.561107 6.313604 4.825177 3.855050 4.671195 6.921350 6.199751 2.460138 8.323350 7.185842 1.412642 2.830954 9.059061 8.539413 0.000000 2.791955 6.337541 7.365019 6.875994 4.329027 3.863346 4.477294 6.475527 5.600609 2.460394 7.771307 6.357102 2.829879 1.411323 8.311541 7.672002 2.462036 0.000000 1.820698 6.896238 7.996261 7.145444 5.073073 4.342665 5.056034 7.262741 6.434930 2.815259 8.626225 7.286784 2.426842 2.427501 9.255745 8.644099 1.408145 1.409507 0.000000 6.605758 2.823546 4.376499 2.533063 2.139619 1.112906 2.142484 3.347764 3.017023 2.161797 4.704598 4.285127 2.611809 3.458675 5.591668 5.398189 4.021511 4.619235 4.817493 0.000000 6.889373 2.472083 3.085488 3.745570 2.737285 2.236751 1.100726 2.994037 3.095679 2.919784 4.117795 4.327197 4.087396 3.123335 5.099534 5.171464 5.106974 4.369186 5.199551 3.100423 0.000000 6.650353 2.461111 3.212544 3.016854 3.452818 2.209283 1.099912 3.817505 4.061625 2.774288 5.027597 5.465544 3.356608 3.577623 6.204725 6.370376 4.457351 4.629278 4.973869 2.504854 1.827732 0.000000 6.503721 4.167686 5.600876 4.572097 1.020610 2.128138 3.371442 3.375735 2.068980 2.583001 4.560088 2.597826 3.657468 2.892219 4.813897 3.997295 4.665751 4.084807 4.816044 2.685561 3.573338 4.260459 0.000000 11.083341 2.889341 2.739841 3.816062 4.652259 5.106210 4.496131 2.162618 3.467415 6.557094 1.095645 3.924225 7.614477 7.078020 2.191864 3.442187 8.934831 8.478209 9.292619 5.254392 4.495445 5.231459 5.508214 0.000000 8.604245 5.034307 6.202599 5.645676 2.667688 4.144659 4.943391 3.419256 2.182393 4.894378 3.926193 1.097035 6.035552 4.934961 3.452213 2.173013 7.018749 6.086660 7.018695 4.618700 4.873777 6.004857 2.380896 5.021131 0.000000 4.962409 4.892942 6.236774 4.439964 3.945629 2.750817 3.655234 5.648038 5.158168 2.180240 7.028768 6.305734 1.096233 3.439859 7.890738 7.557845 2.170700 3.926092 3.419508 2.350402 4.488241 3.418395 4.050776 7.548924 6.364708 0.000000 4.962308 4.838166 5.801755 5.727161 2.754295 2.772885 3.193004 4.622386 3.763373 2.182328 5.807626 4.473900 3.438997 1.095918 6.275368 5.689000 3.926868 2.170381 3.420630 3.829071 2.784865 3.793194 2.737587 6.552603 4.362809 4.348459 0.000000 12.073928 4.989722 5.172600 5.807443 5.369619 6.379322 6.206740 3.423727 3.973598 7.715408 2.177900 3.451697 8.895494 7.999781 1.093530 2.189071 10.147991 9.364753 10.333943 6.638342 6.048022 7.157262 5.888936 2.537528 4.353001 8.954964 7.297354 0.000000 10.979200 5.748736 6.478590 6.474020 4.604438 5.980318 6.340683 3.874294 3.450914 7.031195 3.428491 2.159977 8.224295 7.114652 2.180272 1.095550 9.322109 8.348459 9.354963 6.354381 6.164610 7.420090 4.685792 4.355172 2.484457 8.437296 6.395807 2.520314 0.000000 2.921369 7.127168 8.326608 6.888191 5.761603 4.733534 5.533272 7.802814 7.124514 3.453828 9.207848 8.123857 2.185213 3.924451 9.977618 9.475714 1.093533 3.449636 2.177025 4.707284 6.060612 5.192072 5.592041 9.784247 7.950845 2.509384 5.020353 11.065416 10.260498 0.000000 2.919479 7.092285 8.010115 7.781857 5.020380 4.746873 5.242661 7.096835 6.189443 3.455200 8.314413 6.799128 3.923590 2.184686 8.756301 8.063185 3.448982 1.093757 2.177434 5.594098 4.938071 5.450303 4.725407 9.039845 6.457689 5.019786 2.510489 9.772940 8.658239 4.346681 0.000000 0.6913117 0.1401462 0.1245919 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= 219 219 219 220 220 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 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= 10731 NPrTT= 53734 LenC2= 9177 LenP2D= 29214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1602.06993963973 -1602.03951564754 0.030423992190 -1602.49150331133 -0.451987663797 -1602.53689770886 -0.045394397531 -1602.63449889786 -0.097601188991 -1602.64094180847 -0.006442910615 -1602.64212638002 -0.001184571550 -1602.64223949254 -0.000113112516 -1602.64224885059 -0.000009358056 -1602.64224948394 -0.000000633351 -1602.64228929836 -0.000039814418 -1602.64228961932 -0.000000320956 -1602.64228942773 0.000000191588 -1602.64228981485 -0.000000387121 -1602.64228983165 -0.000000016797 -1602.64228983240 -0.000000000749 -1602.64228983253 -0.000000000133 -1602.64228983245 0.000000000081 -1602.64228983249 -0.000000000039 -1602.64228983 19 1.598671860818e+03 -7.042826218979e+03 2.206321833336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10617335e+00 2.18008833e+00 1.77329574e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.044333122 0.009703048 -0.006914279 0.054073622 0.086953630 -0.020987394 -0.078188410 -0.083243187 -0.147653764 0.000763727 -0.090696607 0.165515971 0.004235345 -0.009890701 -0.006615695 0.000500123 0.009924264 0.020575398 0.057468766 0.012350930 -0.019684779 -0.029190020 0.061763464 0.005747914 0.018184607 0.013177809 0.007596089 -0.011010649 -0.007358625 0.007384983 -0.005113139 -0.016581410 -0.005766528 0.003115537 -0.008164810 -0.000604579 -0.001099247 -0.003781542 0.005134596 -0.005384408 0.002680067 -0.005665885 -0.007961282 0.006160348 0.000168208 -0.010367353 0.008604702 -0.000193267 0.003723662 -0.004000945 0.005617741 -0.001828731 0.004261862 -0.006419996 -0.021064914 -0.005098632 0.004025274 0.002948825 0.002619436 -0.013153785 -0.009126777 0.003500594 0.003070911 -0.009785776 -0.001621143 0.007066940 -0.000462482 0.001074463 0.001644098 0.001365860 -0.000370675 -0.000654791 0.005355840 0.004282155 0.001919360 -0.001627216 -0.001200433 0.001973213 -0.002191057 0.001767316 -0.001792121 -0.004820840 -0.000266240 -0.000976566 -0.000420511 0.002473076 0.000362096 0.002134248 -0.000235966 0.000891005 0.001439530 0.001213751 -0.001610370 0.165515971 0.032043318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1602.72452301754 -1602.72454154785 -0.000018530309 -1602.72454058473 0.000000963114 -1602.72454163067 -0.000001045936 -1602.72454169715 -0.000000066483 -1602.72454170899 -0.000000011842 -1602.72454171022 -0.000000001226 -1602.72454171025 -0.000000000031 -1602.72454171026 -0.000000000015 -1602.72454171028 -0.000000000011 -1602.72454171 10 1.596721078470e+03 -6.942846268592e+03 2.157857565032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719796 -88.286208 -18.758106 -18.752448 -14.047491 -9.990228 -9.988550 -9.987284 -9.961097 -9.953059 -9.952638 -9.944612 -9.943985 -9.943525 -9.943083 -9.932248 -9.929772 -9.928544 -9.919454 -9.198792 -7.878752 -7.024601 -7.010850 -7.010397 -5.898446 -5.897005 -5.895534 -0.960252 -0.896262 -0.865622 -0.832852 -0.802793 -0.784467 -0.753261 -0.722429 -0.714842 -0.697315 -0.685795 -0.628912 -0.611270 -0.591001 -0.583270 -0.560694 -0.532902 -0.513909 -0.498323 -0.482715 -0.464411 -0.450652 -0.439312 -0.438379 -0.424785 -0.417079 -0.412527 -0.408672 -0.404942 -0.400329 -0.383903 -0.381401 -0.371990 -0.357034 -0.350051 -0.341277 -0.339469 -0.334063 -0.310700 -0.290320 -0.284970 -0.263749 -0.257709 -0.247696 -0.240541 -0.232076 -0.227200 -0.224069 -0.199349 -0.082945 -0.076210 -0.071155 -0.059429 -0.049343 -0.030824 -0.019253 -0.000510 0.017957 0.041647 0.058121 0.074097 0.077123 0.081151 0.095879 0.104743 0.110308 0.120213 0.122542 0.127020 0.131896 0.137357 0.144519 0.149919 0.153582 0.178883 0.191193 0.201005 0.204900 0.210894 0.224101 0.225549 0.236717 0.245803 0.257784 0.263079 0.268049 0.278461 0.281385 0.294512 0.306671 0.308374 0.314680 0.317631 0.330351 0.332475 0.337022 0.341815 0.343144 0.354580 0.355534 0.363864 0.368734 0.376029 0.379104 0.388471 0.392687 0.396066 0.400417 0.409181 0.413864 0.415165 0.430719 0.444657 0.445304 0.463184 0.474725 0.478959 0.493247 0.498991 0.508671 0.542143 0.563190 0.574933 0.584044 0.592979 0.596597 0.600303 0.613096 0.622749 0.640136 0.648154 0.654210 0.671697 0.676145 0.682672 0.692386 0.723881 0.735265 0.758356 0.759941 0.777221 0.778484 0.811654 0.834255 0.851170 0.860488 0.869991 0.894488 0.904056 0.913233 0.933303 0.951431 0.952463 0.970801 0.982843 1.004286 1.017366 1.038191 1.063759 1.080000 1.096742 1.119938 1.135803 1.161673 1.177856 1.183217 1.187712 1.246237 1.276527 1.315149 1.344967 1.411247 1.429881 1.442188 1.517718 1.562522 5.096566 5.106183 5.183710 5.858634 5.889659 5.893664 7.479383 8.790714 22.251443 22.297197 22.473156 22.521998 22.538334 22.550032 22.556591 22.600860 22.637682 22.643986 22.650653 22.671691 22.745355 22.757667 31.519369 41.434068 41.447571 191.737577 217.692010 137.016883 121.097816 29.119294 29.119676 22.045878 15.956614 15.958294 15.956290 15.953955 15.954648 15.952574 15.954575 15.954606 15.954517 15.954723 15.954839 15.956031 15.954924 15.956011 21.398111 18.405370 20.479030 20.497542 20.497708 17.468082 17.472636 17.475532 2.544864 1.831448 2.839931 1.803520 1.698024 2.074989 1.874183 1.886724 1.614951 1.661540 1.929719 2.188754 1.724906 1.439425 1.481127 1.646522 1.689695 1.319101 1.338652 1.213337 1.680600 1.666817 1.434940 1.359550 1.687997 1.543850 1.223947 1.447037 1.429355 1.677093 1.950793 1.445546 1.178376 1.406893 1.601742 1.454573 1.547718 1.437256 1.705210 1.306682 2.385393 1.141956 1.289059 1.886370 2.084086 2.189324 2.167244 2.160786 1.602777 2.232234 1.436537 1.742400 2.438110 1.625613 2.643008 2.488841 2.650413 2.459811 1.366971 1.806912 1.273094 1.371844 1.352779 1.741142 1.547160 1.511161 1.288310 1.255470 1.273454 1.384550 1.447840 1.431238 1.369369 1.415020 1.930409 1.147655 1.245956 1.652960 1.217888 1.449939 1.339280 1.240774 1.354377 1.376223 1.272735 1.533941 1.495095 1.481168 1.305671 1.499789 1.463493 1.497294 1.940561 1.649488 1.853537 1.736633 2.092766 1.797428 2.009213 1.760665 1.714572 1.944597 1.619875 1.782395 2.070999 1.937151 1.766977 1.840983 2.221296 1.989241 2.032786 2.011991 1.993228 2.023743 2.177800 1.785402 1.970540 2.436108 2.415330 2.308401 2.142642 2.423079 2.156915 2.957930 2.840308 3.290824 2.147123 2.623813 2.129700 2.361001 2.312118 2.353678 2.513972 3.031544 2.849746 2.577071 2.678671 2.477714 2.734745 2.802910 2.826644 2.663532 2.698183 2.626095 2.650057 2.704670 2.708476 2.897865 2.806670 2.951445 2.948774 2.977255 3.028962 2.893637 3.011906 2.994514 3.105778 2.993343 3.241099 3.049466 3.142933 2.651052 2.689784 2.800195 2.756334 2.842873 2.869623 2.960728 2.809964 2.997865 2.869880 4.714334 3.047729 3.333135 4.392556 3.989773 13.862027 13.883954 13.838336 16.518664 16.514735 16.580624 29.799673 34.859383 57.409904 57.407563 57.411936 57.409128 57.407949 57.402309 57.404770 57.398827 57.387677 57.394061 57.399240 57.397070 57.383025 57.383498 80.070371 105.855784 105.854188 495.504039 561.919745 1.596721078470D+03 PT2809.200S 2018-03-29T22:59:22.000+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 N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.005555 1.043943 -0.582984 -0.582816 -0.490898 -0.246877 -0.679132 -0.219586 0.534891 0.499364 -0.254693 -0.415092 -0.451702 -0.377587 -0.256093 -0.187225 -0.198733 -0.218373 -0.161694 0.294998 0.284110 0.313413 0.315154 0.272979 0.237640 0.256150 0.264482 0.244018 0.234165 0.261835 0.260790 0.00000 -9.99023 -9.98855 -9.98728 -9.96110 -9.95306 -9.95264 -9.94461 -9.94398 -9.94353 -9.94308 -9.93225 -9.92977 -9.92854 -9.91945 -9.19879 -7.87875 -7.02460 -7.01085 -7.01040 -5.89845 -5.89701 -5.89553 -0.96025 -0.89626 -0.86562 -0.83285 -0.80279 -0.78447 -0.75326 -0.72243 -0.71484 -0.69731 -0.68580 -0.62891 -0.61127 -0.59100 -0.58327 -0.56069 -0.53290 -0.51391 -0.49832 -0.48272 -0.46441 -0.45065 -0.43931 -0.43838 -0.42478 -0.41708 -0.41253 -0.40867 -0.40494 -0.40033 -0.38390 -0.38140 -0.37199 -0.35703 -0.35005 -0.34128 -0.33947 -0.33406 -0.31070 -0.29032 -0.28497 -0.26375 -0.25771 -0.24770 -0.24054 -0.23208 -0.22720 -0.22407 -0.19935 -0.08294 -0.07621 -0.07115 -0.05943 -0.04934 -0.03082 -0.01925 -0.00051 0.01796 0.04165 0.05812 0.07410 0.07712 0.08115 0.09588 0.10474 0.11031 0.12021 0.12254 0.12702 0.13190 0.13736 0.14452 0.14992 0.15358 0.17888 0.19119 0.20100 0.20490 0.21089 0.22410 0.22555 0.23672 0.24580 0.25778 0.26308 0.26805 0.27846 0.28139 0.29451 0.30667 0.30837 0.31468 0.31763 0.33035 0.33248 0.33702 0.34181 0.34314 0.35458 0.35553 0.36386 0.36873 0.37603 0.37910 0.38847 0.39269 0.39607 0.40042 0.40918 0.41386 0.41516 0.43072 0.44466 0.44530 0.46318 0.47473 0.47896 0.49325 0.49899 0.50867 0.54214 0.56319 0.57493 0.58404 0.59298 0.59660 0.60030 0.61310 0.62275 0.64014 0.64815 0.65421 0.67170 0.67615 0.68267 0.69239 0.72388 0.73526 0.75836 0.75994 0.77722 0.77848 0.81165 0.83426 0.85117 0.86049 0.86999 0.89449 0.90406 0.91323 0.93330 0.95143 0.95246 0.97080 0.98284 1.00429 1.01737 1.03819 1.06376 1.08000 1.09674 1.11994 1.13580 1.16167 1.17786 1.18322 1.18771 1.24624 1.27653 1.31515 1.34497 1.41125 1.42988 1.44219 1.51772 1.56252 5.09657 5.10618 5.18371 5.85863 5.88966 5.89366 7.47938 8.79071 22.25144 22.29720 22.47316 22.52200 22.53833 22.55003 22.55659 22.60086 22.63768 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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 0.74384 1.22402 0.97466 1.01030 1.08939 0.92793 1.78276 1.80214 1.80256 0.22880 0.22761 0.22748 0.66960 0.91281 0.91926 0.57638 0.95887 0.96155 0.74102 1.22738 0.97795 1.00492 1.11703 0.66363 1.79815 1.79698 1.79670 0.20955 0.20918 0.20798 0.70905 0.69961 0.70840 0.51473 0.44517 0.29739 1.13288 0.85889 0.97993 1.01948 1.13493 1.13360 0.98623 0.46715 0.44679 0.38581 1.13287 0.85893 0.97646 1.02240 1.22635 1.16957 0.85987 0.51403 0.47578 0.31650 1.15907 0.83121 0.80881 0.76461 0.95430 0.96865 1.19996 0.14405 0.18419 0.46107 1.17432 0.81403 0.72552 0.64391 0.85872 0.81168 0.93653 0.05605 0.01879 0.17018 1.17439 0.81400 0.72727 0.75750 0.78476 0.93188 0.91164 0.15093 0.23849 0.15055 1.17433 0.81393 0.73475 0.59926 0.92041 0.79037 0.89524 0.06665 -0.07058 0.26462 1.17438 0.81402 0.76814 0.28023 0.83950 0.93694 0.79976 -0.02416 -0.28139 0.16173 1.17438 0.81395 0.75040 0.42163 0.88949 0.83918 0.86230 -0.16191 0.04109 -0.10374 1.17440 0.81405 0.75736 0.55564 0.90375 0.94742 0.75829 0.04509 0.10869 0.20454 1.17432 0.81414 0.74624 0.54644 0.92109 0.89368 0.81823 0.11689 0.11630 0.25998 1.17439 0.81403 0.75276 0.57153 0.91366 0.83299 0.86459 0.07430 0.22338 0.21618 1.17438 0.81401 0.75160 0.55391 0.92712 0.83287 0.85379 0.12057 0.18648 0.16788 1.17437 0.81420 0.75137 0.53010 0.93313 0.89138 0.79252 0.15390 -0.02088 0.23592 1.17444 0.81414 0.75996 0.52111 0.90917 0.93550 0.75154 -0.00315 0.11078 0.21519 1.17438 0.81407 0.75362 0.52676 0.93333 0.82768 0.85469 0.08088 0.12870 0.10322 1.17438 0.81407 0.75320 0.52969 0.90783 0.84114 0.86694 -0.03591 0.19256 0.16418 1.17452 0.81398 0.75199 0.64962 0.76435 0.86990 0.89466 -0.04529 0.14363 0.09842 0.50671 0.19024 0.50364 0.20572 0.50422 0.18800 0.49547 0.19482 0.50783 0.21234 0.51385 0.25618 0.51318 0.23192 0.51296 0.22118 0.51399 0.24382 0.51498 0.25303 0.51059 0.22729 0.51078 0.22920 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.039935 0.875185 -0.545692 -0.552761 -0.475906 -0.209729 -0.641412 -0.188987 0.530851 0.473246 -0.269235 -0.407314 -0.437806 -0.382611 -0.256032 -0.188678 -0.197332 -0.208094 -0.115787 0.303042 0.290633 0.307777 0.309710 0.279827 0.229979 0.254900 0.265854 0.242187 0.231983 0.262123 0.260014 0.00000 9.22900746e-01 2.29479920e+00 4.84333526e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3458 5.8328 0.0123 6.2868 -132.2518 -133.1498 -129.4644 -20.1792 2.9254 -0.8086 -0.6298 -1.5278 2.1576 -20.1792 2.9254 -0.8086 -201.1966 105.9853 7.0109 6.1612 43.4812 15.7029 8.7245 25.2594 7.7013 -13.5491 -8702.2410 -1729.9715 -500.9186 -429.9776 160.6085 -379.8524 17.1981 40.9687 -16.0222 -1749.0754 -1570.5919 -401.3059 -79.4987 -20.8826 -87.6740 0 -1602.7245417 3.519E-9 2.428E-5 -0.4682244,-1.1358845,1.6041089,-15.0027184,2.1749641,-0.6011977 C01 [X(C14H12Cl1N1O2S1)] 0.9229007 2.2947992 0.0048433 @ 0.000026978 0.000003147 -0.000003277 -0.000060029 -0.000029725 -0.000077732 0.000036300 0.000038624 0.000059853 0.000015792 -0.000008028 0.000048182 -0.000032288 -0.000020984 0.000052240 -0.000040830 0.000018466 -0.000026561 0.000035031 -0.000008258 -0.000002299 -0.000056250 0.000022624 0.000005556 0.000054950 -0.000013921 -0.000029633 0.000049189 0.000005373 -0.000009566 0.000029227 -0.000022050 -0.000008235 0.000006357 0.000017040 0.000000288 -0.000022804 0.000003486 0.000003884 -0.000020665 -0.000008247 0.000010252 0.000001189 0.000020637 -0.000008461 -0.000002880 -0.000021487 0.000001762 0.000041394 0.000008230 -0.000003841 0.000040444 0.000007246 -0.000012084 -0.000084530 -0.000014944 0.000016420 -0.000000758 0.000002672 0.000010807 -0.000001677 -0.000004622 0.000000516 0.000001859 0.000004862 0.000000082 -0.000001474 -0.000002296 -0.000012771 -0.000002846 0.000002231 0.000003090 -0.000009328 0.000001064 -0.000009814 -0.000001031 0.000007204 -0.000000245 0.000000205 -0.000005009 0.000001091 0.000003601 -0.000000821 -0.000002015 0.000001047 0.000001033 -0.000009240 -0.000003791 0.000004426 -0.000001083 -0.000002381 -0.000007969 0.000002833 281.6732999999998 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000284385 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.6732999999998 0 1 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14435.inp" -scrdir="/scratch/" chk=000284385-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 000284385 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000296 0.000053 0.028882 0.010862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.069169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.5431128234 230 528 230 76 76 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 0 281.6732999999998 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.685255 0.000000 9.718040 1.634725 0.000000 8.919817 1.641621 2.840908 0.000000 6.845792 3.160190 4.580957 3.711745 0.000000 6.163327 2.783947 4.219033 3.121095 1.478857 0.000000 6.817167 1.936453 2.972377 2.838601 2.482796 1.541007 0.000000 9.062863 1.875803 2.868235 2.891406 2.492487 3.073193 2.860488 0.000000 8.201782 2.854017 4.098088 3.614950 1.397702 2.566250 2.997469 1.423482 0.000000 4.635952 4.187063 5.466010 4.478025 2.469381 1.527852 2.511214 4.511596 3.801475 0.000000 10.413480 2.812558 3.184042 3.763711 3.784042 4.478052 4.134329 1.405160 2.492467 5.902672 0.000000 8.969139 4.161687 5.236502 4.871725 2.446237 3.848608 4.385107 2.419052 1.429138 4.880516 2.829261 0.000000 4.104199 5.032090 6.325754 4.926444 3.651622 2.549585 3.477013 5.617651 4.980608 1.416077 7.022701 6.067799 0.000000 4.103678 5.003609 6.090270 5.624774 2.974940 2.564002 3.212704 5.064224 4.220929 1.418897 6.365437 5.071478 2.444151 0.000000 11.002657 4.136143 4.564546 4.983694 4.276440 5.305508 5.218580 2.427328 2.880114 6.631263 1.409136 2.461836 7.811372 6.939952 0.000000 10.331265 4.653435 5.417997 5.422864 3.735764 5.031827 5.302717 2.778813 2.467701 6.182661 2.434286 1.405518 7.380427 6.368538 1.418409 0.000000 2.791771 6.360049 7.561107 6.313605 4.825177 3.855051 4.671196 6.921350 6.199752 2.460139 8.323350 7.185842 1.412642 2.830955 9.059062 8.539413 0.000000 2.791955 6.337542 7.365019 6.875994 4.329027 3.863346 4.477295 6.475527 5.600610 2.460395 7.771307 6.357102 2.829879 1.411323 8.311541 7.672002 2.462036 0.000000 1.820698 6.896239 7.996261 7.145444 5.073072 4.342666 5.056035 7.262741 6.434930 2.815260 8.626225 7.286784 2.426842 2.427501 9.255745 8.644099 1.408145 1.409507 0.000000 6.605758 2.823545 4.376498 2.533063 2.139619 1.112906 2.142484 3.347763 3.017022 2.161797 4.704597 4.285126 2.611809 3.458676 5.591668 5.398189 4.021512 4.619236 4.817494 0.000000 6.889373 2.472083 3.085487 3.745570 2.737285 2.236751 1.100727 2.994037 3.095679 2.919783 4.117795 4.327197 4.087396 3.123335 5.099534 5.171463 5.106975 4.369186 5.199551 3.100423 0.000000 6.650353 2.461111 3.212544 3.016854 3.452817 2.209283 1.099913 3.817505 4.061625 2.774288 5.027598 5.465544 3.356608 3.577624 6.204726 6.370375 4.457351 4.629278 4.973869 2.504854 1.827732 0.000000 6.503721 4.167686 5.600876 4.572097 1.020610 2.128137 3.371442 3.375735 2.068980 2.583001 4.560088 2.597826 3.657469 2.892220 4.813897 3.997295 4.665752 4.084807 4.816045 2.685560 3.573338 4.260458 0.000000 11.083341 2.889341 2.739841 3.816062 4.652259 5.106210 4.496131 2.162618 3.467415 6.557094 1.095645 3.924225 7.614477 7.078020 2.191863 3.442186 8.934832 8.478210 9.292620 5.254392 4.495446 5.231460 5.508214 0.000000 8.604245 5.034307 6.202598 5.645676 2.667689 4.144659 4.943391 3.419256 2.182394 4.894377 3.926193 1.097035 6.035552 4.934961 3.452214 2.173014 7.018749 6.086660 7.018695 4.618700 4.873776 6.004857 2.380896 5.021131 0.000000 4.962409 4.892942 6.236774 4.439964 3.945629 2.750817 3.655234 5.648038 5.158168 2.180241 7.028769 6.305734 1.096233 3.439859 7.890738 7.557844 2.170700 3.926092 3.419508 2.350403 4.488241 3.418395 4.050776 7.548925 6.364708 0.000000 4.962309 4.838166 5.801755 5.727161 2.754294 2.772885 3.193005 4.622386 3.763373 2.182328 5.807626 4.473899 3.438998 1.095919 6.275368 5.688999 3.926869 2.170382 3.420630 3.829072 2.784865 3.793194 2.737587 6.552603 4.362808 4.348459 0.000000 12.073929 4.989722 5.172600 5.807443 5.369619 6.379322 6.206740 3.423728 3.973598 7.715407 2.177900 3.451697 8.895495 7.999781 1.093531 2.189071 10.147991 9.364754 10.333944 6.638342 6.048022 7.157262 5.888937 2.537527 4.353002 8.954964 7.297354 0.000000 10.979201 5.748736 6.478590 6.474020 4.604439 5.980318 6.340683 3.874294 3.450915 7.031194 3.428491 2.159977 8.224295 7.114652 2.180273 1.095551 9.322109 8.348459 9.354963 6.354380 6.164610 7.420090 4.685792 4.355172 2.484457 8.437296 6.395806 2.520315 0.000000 2.921369 7.127168 8.326608 6.888191 5.761604 4.733535 5.533273 7.802815 7.124514 3.453829 9.207848 8.123857 2.185213 3.924452 9.977619 9.475714 1.093533 3.449636 2.177025 4.707285 6.060612 5.192072 5.592041 9.784248 7.950845 2.509384 5.020354 11.065417 10.260499 0.000000 2.919479 7.092285 8.010114 7.781857 5.020379 4.746873 5.242661 7.096835 6.189443 3.455200 8.314413 6.799129 3.923590 2.184686 8.756301 8.063184 3.448983 1.093757 2.177435 5.594099 4.938071 5.450303 4.725408 9.039845 6.457689 5.019786 2.510489 9.772941 8.658239 4.346682 0.000000 C14H12ClNO2S 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 0 281.6732999999998 AuxInfo=1/0/N:16,15,12,11,13,14,17,18,7,10,19,9,6,8,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:31ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s2;s5s8;s6;s8;s9;s10;s10;s11;s12s15;s13;s14;s1s17s18;s6;s7;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6913118 0.1401461 0.1245919 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= 10731 NPrTT= 53734 LenC2= 9177 LenP2D= 29214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1602.12037064536 -1601.65481778748 0.465552857885 -1602.29779921442 -0.642981426939 -1602.38842157206 -0.090622357640 -1602.67766475989 -0.289243187836 -1602.67530178098 0.002362978908 -1602.71692650393 -0.041624722944 -1602.72380891049 -0.006882406561 -1602.72426806391 -0.000459153419 -1602.72431768037 -0.000049616465 -1602.72432443199 -0.000006751615 -1602.72453585388 -0.000211421889 -1602.72453482817 0.000001025712 -1602.72453612455 -0.000001296379 -1602.72453614622 -0.000000021672 -1602.72453631083 -0.000000164616 -1602.72453632429 -0.000000013454 -1602.72453632496 -0.000000000671 -1602.72453632497 -0.000000000011 -1602.72453632502 -0.000000000055 -1602.72453633 20 1.596721081392e+03 -6.942846385080e+03 2.157857654540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035381. 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= 26565 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= 1.22D-14 1.04D-09 XBig12= 6.14D+02 1.07D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.73D+02 3.41D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 6.76D-01 1.32D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 6.89D-04 3.54D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.90D-07 3.81D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 2.82D-11 3.81D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 4.27D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.529 -7.680 178.345 10.535 -10.006 125.682 531.067 10.846 360.360 46.291 -36.377 293.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2242.700S 2018-03-29T23:08:51.000+02:00 -100.71979 -88.28621 -18.75811 -18.75246 -14.04750 -9.99022 -9.98855 -9.98728 -9.96110 -9.95305 -9.95264 -9.94461 -9.94398 -9.94352 -9.94308 -9.93225 -9.92977 -9.92854 -9.91945 -9.19879 -7.87876 -7.02460 -7.01085 -7.01039 -5.89845 -5.89701 -5.89554 -0.96025 -0.89626 -0.86562 -0.83285 -0.80279 -0.78446 -0.75326 -0.72243 -0.71484 -0.69732 -0.68579 -0.62891 -0.61127 -0.59100 -0.58327 -0.56069 -0.53290 -0.51391 -0.49832 -0.48271 -0.46441 -0.45065 -0.43931 -0.43838 -0.42479 -0.41708 -0.41253 -0.40867 -0.40494 -0.40033 -0.38390 -0.38140 -0.37199 -0.35703 -0.35005 -0.34127 -0.33947 -0.33406 -0.31070 -0.29032 -0.28497 -0.26374 -0.25771 -0.24770 -0.24054 -0.23208 -0.22720 -0.22407 -0.19935 -0.08294 -0.07621 -0.07116 -0.05943 -0.04935 -0.03082 -0.01926 -0.00051 0.01794 0.04165 0.05812 0.07410 0.07712 0.08115 0.09589 0.10475 0.11031 0.12021 0.12254 0.12702 0.13190 0.13736 0.14452 0.14992 0.15358 0.17888 0.19118 0.20099 0.20490 0.21090 0.22410 0.22555 0.23672 0.24580 0.25778 0.26306 0.26806 0.27846 0.28139 0.29450 0.30667 0.30839 0.31468 0.31763 0.33033 0.33247 0.33702 0.34182 0.34313 0.35458 0.35553 0.36386 0.36874 0.37605 0.37911 0.38849 0.39270 0.39608 0.40042 0.40920 0.41388 0.41517 0.43072 0.44465 0.44530 0.46320 0.47473 0.47895 0.49324 0.49899 0.50867 0.54214 0.56320 0.57494 0.58405 0.59298 0.59660 0.60031 0.61311 0.62276 0.64013 0.64815 0.65422 0.67171 0.67614 0.68267 0.69239 0.72388 0.73526 0.75836 0.75993 0.77722 0.77848 0.81167 0.83424 0.85117 0.86048 0.86999 0.89449 0.90406 0.91323 0.93330 0.95143 0.95246 0.97079 0.98284 1.00428 1.01739 1.03820 1.06376 1.07999 1.09675 1.11993 1.13579 1.16167 1.17786 1.18321 1.18772 1.24624 1.27652 1.31515 1.34497 1.41124 1.42989 1.44219 1.51772 1.56254 5.09657 5.10619 5.18369 5.85865 5.88966 5.89367 7.47938 8.79071 22.25145 22.29720 22.47316 22.52200 22.53834 22.55004 22.55659 22.60086 22.63768 22.64399 22.65065 22.67169 22.74536 22.75767 31.51936 41.43406 41.44757 191.73757 217.69201 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.039936 0.875231 -0.545698 -0.552752 -0.475893 -0.209787 -0.641324 -0.189005 0.530920 0.473321 -0.269299 -0.407295 -0.437836 -0.382644 -0.256051 -0.188713 -0.197411 -0.208043 -0.115792 0.303039 0.290604 0.307755 0.309720 0.279832 0.229958 0.254906 0.265874 0.242197 0.231984 0.262141 0.259996 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 Cl S O O N C C C C C C C C C C C C C C -0.039936 0.875231 -0.545698 -0.552752 -0.166174 0.093252 -0.042964 -0.189005 0.530920 0.473321 0.010533 -0.177336 -0.182930 -0.116770 -0.013854 0.043272 0.064730 0.051953 -0.115792 0.00000 1.07105113e+00 2.22921855e+00 2.59204542e-02 3.03529044e+02 -7.68029812e+00 1.78345203e+02 1.05349484e+01 -1.00058238e+01 1.25682336e+02 -5.7285 -3.0261 0.0011 0.0017 0.0022 4.7033 31.2206 36.9498 44.3439 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 31.1403 36.9433 44.3385 85.4274 108.7487 136.9731 151.2168 175.4091 187.6692 223.9284 242.1033 256.1023 301.5871 319.3854 328.2549 381.5543 392.9421 406.9110 409.3868 427.5612 450.3047 468.2301 517.7532 534.8757 562.2284 577.9425 615.7157 629.3838 656.5475 685.7857 715.6263 725.0702 759.4182 788.6993 814.3359 837.2179 839.8963 847.4601 852.9648 885.0903 926.0554 947.7627 959.0797 974.4517 980.4421 988.6847 1000.7287 1006.8042 1033.3468 1073.2791 1099.4079 1104.9155 1133.8714 1141.1527 1172.9670 1182.9836 1207.1158 1218.0717 1253.0382 1278.6627 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