Gaussian 09 GINC-KIMIK2069 CBGUSER 000129748 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:18,20,17,14,10,15,16,11,12,13,19,8,9,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:33SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s5;s6;s8;s8;;s9;s11s13;s12s13;s10s14;s13;s2s3;s19;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28448.inp" -scrdir="/scratch/" chk=000129748.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129748 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 32 16 16 14 12 12 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 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 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 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 R34 R35 1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 20 20 20 6 7 9 19 19 5 7 6 9 10 8 11 12 14 17 21 15 22 16 23 15 16 18 17 24 25 26 27 28 29 30 20 31 32 33 1.7241 1.7104 1.3695 1.4013 1.2239 1.3873 1.3125 1.3983 1.4118 1.4041 1.4437 1.3941 1.3943 1.3979 1.3973 1.0857 1.3948 1.0874 1.3949 1.0856 1.395 1.395 1.4913 1.3904 1.0871 1.0869 1.087 1.0868 1.0945 1.0953 1.0955 1.4999 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 4 4 6 1 1 5 1 1 4 7 7 11 2 2 5 6 6 17 8 8 15 8 8 16 15 15 16 9 9 17 11 11 13 12 12 13 10 10 14 13 13 13 28 28 29 2 2 3 19 19 19 31 31 32 1 2 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 7 19 7 6 9 9 5 10 10 4 8 8 11 12 12 5 14 14 17 21 21 15 22 22 16 23 23 16 18 18 17 24 24 13 25 25 13 26 26 14 27 27 28 29 30 29 30 30 3 20 20 31 32 33 32 33 33 89.6815 113.8022 109.5694 115.1673 126.1594 118.6734 109.0793 129.0465 121.8743 116.5025 118.6431 124.8544 119.9849 119.9254 120.0897 121.0143 119.2338 119.7518 118.2942 121.25 120.4558 119.9568 121.3892 118.6536 119.9549 123.7743 116.2505 119.9883 119.9798 120.0319 120.5381 120.0388 119.4231 120.0085 119.3246 120.6667 120.0018 119.3697 120.6281 120.8683 119.464 119.6678 110.0695 111.1409 111.1593 108.6977 108.6904 106.9817 126.0667 109.7143 124.2188 109.7589 109.364 109.7305 108.6227 110.679 108.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 19 19 9 9 7 7 5 5 4 4 9 9 4 4 6 6 1 1 5 5 1 1 4 4 7 7 12 12 7 7 11 11 2 2 5 5 6 6 21 21 8 8 22 22 8 8 23 23 16 16 18 18 15 15 18 18 15 15 15 16 16 16 9 9 24 24 2 2 2 3 3 3 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 19 19 6 6 7 7 9 9 19 19 5 5 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 20 5 10 4 8 5 14 3 20 6 9 1 8 1 10 1 10 2 14 2 14 17 21 17 21 11 12 11 12 15 22 15 22 16 23 16 23 17 24 17 24 14 27 14 27 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 28 29 30 28 29 30 10 27 10 27 31 32 33 31 32 33 0.0023 179.9905 0.0015 -179.9414 89.8859 -90.0 -0.1153 179.9936 0.0067 -179.9844 -0.0048 179.9341 -0.0057 -179.9948 179.9861 -0.0031 0.1005 179.9859 -179.8903 -0.0049 -179.9765 0.0072 0.0103 179.994 160.0031 -20.0464 -19.9346 160.0158 179.9635 -0.2653 0.0131 179.7843 -179.9588 -1.6639 -0.0084 178.2866 179.8929 -0.1288 0.0055 179.9838 -0.0097 179.9959 -179.9936 0.012 -0.0138 179.834 -179.7913 0.0565 0.0045 179.7543 -178.4153 1.3346 0.0099 -179.8358 179.9846 0.1389 -0.0052 -179.7519 -179.9799 0.2734 -89.7177 30.7599 149.8018 90.257 -149.2654 -30.2235 0.002 179.9964 -179.9765 0.0179 -60.5617 -179.6333 61.2723 119.5448 0.4732 -118.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9667 LenP2D= 30612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00039 0.00318 0.00726 0.01710 0.01814 0.01886 0.01946 0.01999 0.02010 0.02023 0.02062 0.02078 0.02148 0.02151 0.02155 0.02161 0.02163 0.02170 0.02178 0.02200 0.02312 0.02463 0.02778 0.03108 0.04369 0.06445 0.06919 0.07199 0.07400 0.09724 0.14425 0.15238 0.15569 0.15912 0.15971 0.15998 0.16008 0.16015 0.16031 0.16064 0.16154 0.16299 0.16525 0.16698 0.19758 0.21870 0.22097 0.22843 0.23063 0.24090 0.24122 0.24787 0.24931 0.25353 0.25508 0.26020 0.26543 0.28096 0.29088 0.32428 0.33431 0.34132 0.34211 0.34337 0.34445 0.34525 0.34900 0.35133 0.35154 0.35184 0.35227 0.35320 0.35330 0.35652 0.38453 0.39984 0.40503 0.41295 0.41899 0.42860 0.43645 0.44684 0.45411 0.45858 0.46319 0.46650 0.46838 0.48322 0.48911 0.52281 0.61968 0.91548 RFO step: Lambda=-4.19685776D-08. 1 2 0.00020247 0.00000004 0.00000041 0.00000041 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 R34 R35 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 3.41547 3.54548 2.68488 2.70417 2.34388 2.64255 2.49693 2.70896 2.68109 2.66068 2.76797 2.69274 2.68310 2.65087 2.67015 2.06652 2.65501 2.06786 2.66304 2.07242 2.68789 2.68085 2.86719 2.68219 2.06707 2.07277 2.07156 2.06879 2.09125 2.09002 2.08473 2.85204 2.08325 2.07760 2.08779 1.52142 2.07602 1.96917 2.02435 2.19181 2.06692 1.91905 2.23460 2.12950 1.99071 2.10166 2.19080 2.07893 2.13439 2.06986 2.10099 2.08059 2.09926 2.05839 2.11993 2.10487 2.10145 2.06659 2.11514 2.10377 2.09630 2.08311 2.05865 2.10752 2.11700 2.09620 2.07548 2.11151 2.11738 2.08439 2.08142 2.11527 2.08459 2.08333 2.11605 2.08511 2.08203 1.93913 1.94240 1.94823 1.86701 1.88019 1.88345 2.15060 1.89973 2.23280 1.92977 1.91796 1.90475 1.92750 1.87375 1.90941 0.00872 -3.12415 -0.00330 -3.13906 1.12063 -2.09432 0.19044 -2.96232 0.01090 3.13656 -0.00341 3.13200 -0.01315 3.12033 -3.14002 -0.00653 -0.04753 -3.11497 3.07778 0.01034 3.13015 -0.00916 -0.00177 -3.14108 3.07423 -0.06714 -0.06082 3.08100 -3.14107 -0.00490 0.00031 3.13648 3.14108 -0.00451 -0.00029 3.13731 -3.07425 0.06757 -0.00595 3.13588 0.00643 -3.13940 -3.13742 -0.00007 0.00067 3.13935 -3.13535 0.00333 -0.00070 3.14047 -3.13833 0.00283 -0.00162 -3.14030 3.13375 -0.00493 0.00163 -3.13953 -3.13371 0.00831 -1.10834 0.97020 3.07573 2.02682 -2.17782 -0.07229 -0.00268 -3.14004 3.13868 0.00132 -0.79562 -2.92783 1.26160 2.33412 0.20191 -1.89184 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 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 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00006 0.00007 0.00006 0.00007 0.00007 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 -0.00010 0.00006 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00015 -0.00015 -0.00015 -0.00015 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00004 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00007 0.00008 0.00024 0.00025 -0.00007 -0.00006 -0.00024 -0.00024 -0.00029 -0.00042 -0.00042 -0.00012 -0.00025 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 3.41549 3.54547 2.68489 2.70414 2.34389 2.64255 2.49693 2.70896 2.68109 2.66068 2.76797 2.69278 2.68306 2.65087 2.67015 2.06652 2.65496 2.06786 2.66310 2.07242 2.68794 2.68080 2.86718 2.68219 2.06707 2.07278 2.07155 2.06879 2.09126 2.09005 2.08469 2.85204 2.08325 2.07760 2.08778 1.52142 2.07602 1.96917 2.02435 2.19182 2.06691 1.91904 2.23459 2.12952 1.99072 2.10166 2.19079 2.07893 2.13439 2.06986 2.10100 2.08057 2.09926 2.05838 2.11993 2.10487 2.10145 2.06658 2.11514 2.10377 2.09632 2.08309 2.05865 2.10741 2.11711 2.09620 2.07547 2.11151 2.11737 2.08438 2.08143 2.11527 2.08457 2.08334 2.11604 2.08511 2.08203 1.93918 1.94233 1.94824 1.86691 1.88025 1.88348 2.15061 1.89974 2.23278 1.92977 1.91795 1.90476 1.92749 1.87376 1.90941 0.00872 -3.12414 -0.00330 -3.13906 1.12060 -2.09437 0.19043 -2.96234 0.01089 3.13655 -0.00341 3.13200 -0.01315 3.12033 -3.14000 -0.00653 -0.04754 -3.11496 3.07777 0.01034 3.13013 -0.00917 -0.00178 -3.14108 3.07408 -0.06728 -0.06097 3.08085 -3.14109 -0.00494 0.00029 3.13643 3.14109 -0.00447 -0.00027 3.13735 -3.07424 0.06757 -0.00595 3.13587 0.00644 -3.13940 -3.13742 -0.00007 0.00064 3.13931 -3.13535 0.00332 -0.00068 3.14048 -3.13833 0.00283 -0.00155 -3.14022 3.13399 -0.00468 0.00156 -3.13960 -3.13394 0.00808 -1.10863 0.96978 3.07531 2.02671 -2.17807 -0.07254 -0.00268 -3.14003 3.13869 0.00133 -0.79566 -2.92786 1.26158 2.33408 0.20188 -1.89187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.001374 0.000202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.344966e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 20 20 20 6 7 9 19 19 5 7 6 9 10 8 11 12 14 17 21 15 22 16 23 15 16 18 17 24 25 26 27 28 29 30 20 31 32 33 1.8074 1.8762 1.4208 1.431 1.2403 1.3984 1.3213 1.4335 1.4188 1.408 1.4647 1.4249 1.4198 1.4028 1.413 1.0936 1.405 1.0943 1.4092 1.0967 1.4224 1.4186 1.5173 1.4194 1.0938 1.0969 1.0962 1.0948 1.1066 1.106 1.1032 1.5092 1.1024 1.0994 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 5 4 4 6 1 1 5 1 1 4 7 7 11 2 2 5 6 6 17 8 8 15 8 8 16 15 15 16 9 9 17 11 11 13 12 12 13 10 10 14 13 13 13 28 28 29 2 2 3 19 19 19 31 31 32 1 2 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 7 19 7 6 9 9 5 10 10 4 8 8 11 12 12 5 14 14 17 21 21 15 22 22 16 23 23 16 18 18 17 24 24 13 25 25 13 26 26 14 27 27 28 29 30 29 30 30 3 20 20 31 32 33 32 33 33 87.171 118.9471 112.8253 115.9866 125.5814 118.426 109.9534 128.0332 122.0115 114.0592 120.4163 125.5235 119.114 122.2917 118.5943 120.3779 119.2089 120.2787 117.9371 121.4628 120.6 120.404 118.4069 121.1884 120.5372 120.1091 119.3533 117.9519 120.752 121.2951 120.1034 118.9161 120.9805 121.3167 119.4266 119.2565 121.1958 119.438 119.3662 121.2405 119.4678 119.2913 111.1037 111.2914 111.6253 106.9715 107.7269 107.9138 123.2202 108.8465 127.9297 110.5677 109.891 109.1339 110.4375 107.3578 109.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 7 6 6 19 19 9 9 7 7 5 5 4 4 9 9 4 4 6 6 1 1 5 5 1 1 4 4 7 7 12 12 7 7 11 11 2 2 5 5 6 6 21 21 8 8 22 22 8 8 23 23 16 16 18 18 15 15 18 18 15 15 15 16 16 16 9 9 24 24 2 2 2 3 3 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 19 6 6 7 7 9 9 19 19 5 5 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 20 20 20 20 20 5 10 4 8 5 14 3 20 6 9 1 8 1 10 1 10 2 14 2 14 17 21 17 21 11 12 11 12 15 22 15 22 16 23 16 23 17 24 17 24 14 27 14 27 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 28 29 30 28 29 30 10 27 10 27 31 32 33 31 32 0.4996 -179.0004 -0.1891 -179.8549 64.2075 -119.9959 10.9116 -169.7287 0.6244 179.7118 -0.1957 179.4503 -0.7536 178.782 -179.9097 -0.3741 -2.7233 -178.4747 176.3439 0.5925 179.3445 -0.5249 -0.1013 -179.9707 176.1404 -3.8468 -3.4847 176.5281 -179.97 -0.2809 0.0176 179.7068 179.9704 -0.2583 -0.0169 179.7544 -176.1415 3.8717 -0.3407 179.6725 0.3685 -179.8744 -179.7609 -0.0038 0.0383 179.8713 -179.642 0.1909 -0.04 179.9354 -179.813 0.1624 -0.0927 -179.9259 179.5509 -0.2823 0.0934 -179.882 -179.5482 0.4764 -63.5032 55.5884 176.2262 116.1284 -124.78 -4.1422 -0.1533 -179.9108 179.8332 0.0758 -45.5856 -167.7524 72.2844 133.7354 11.5685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 270.24169999999987 AuxInfo=1/0/N:18,20,17,14,10,15,16,11,12,13,19,8,9,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:33SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s5;s6;s8;s8;;s9;s11s13;s12s13;s10s14;s13;s2s3;s19;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960945 0.000000 5.444434 2.341134 0.000000 2.579069 2.936526 3.732001 0.000000 2.550247 2.421005 3.334833 1.387316 0.000000 1.724070 3.679375 4.318663 2.351567 1.398316 0.000000 1.710361 4.215751 4.792288 1.312532 2.206174 2.421770 0.000000 2.716036 5.343739 5.809391 2.443936 3.602958 3.830405 1.443693 0.000000 3.897654 1.369485 2.687478 2.495858 1.411843 2.417249 3.567039 4.901604 0.000000 2.827315 4.186762 4.751837 3.666596 2.449534 1.404074 3.820932 5.212069 2.817552 0.000000 3.985144 5.478220 5.778779 2.920299 4.269726 4.835543 2.457574 1.394141 5.367960 6.235602 0.000000 3.010302 6.587875 7.099972 3.662674 4.632057 4.511369 2.456978 1.394305 6.002966 5.784844 2.415956 0.000000 5.270203 7.822395 8.148230 5.097616 6.360599 6.594267 4.232270 2.788578 7.593449 7.952245 2.416067 2.416074 0.000000 4.484800 2.387336 3.314295 3.741181 2.430243 2.776492 4.618056 6.031480 1.397869 2.424675 6.644515 7.001680 8.789582 0.000000 5.107035 6.806733 7.051203 4.305337 5.654302 6.147475 3.735533 2.414736 6.755446 7.544734 1.394763 2.789654 1.394951 8.037007 0.000000 4.388999 7.728013 8.169249 4.839825 5.932766 5.895988 3.735248 2.414938 7.270355 7.176782 2.789745 1.394859 1.394958 8.334811 2.415990 0.000000 4.066858 3.662630 4.307414 4.187607 2.805097 2.404922 4.714589 6.156052 2.421219 1.397273 7.006007 6.907934 8.942337 1.390382 8.373971 8.292196 0.000000 6.713289 9.220728 9.498827 6.562767 7.844301 8.079385 5.723585 4.279893 9.056986 9.429401 3.781601 3.782078 1.491315 10.271296 2.499790 2.500451 10.432945 0.000000 5.587384 1.401252 1.223935 3.513122 3.192226 4.409232 4.751910 5.756937 2.321192 4.920944 5.671464 7.085858 8.084284 3.159739 6.948042 8.143757 4.389289 9.431857 0.000000 6.872273 2.373023 2.410917 4.547007 4.487027 5.793569 5.815079 6.618981 3.626768 6.356911 6.267385 7.992951 8.656376 4.448798 7.405680 8.913630 5.764842 9.897067 1.499918 0.000000 3.080889 5.272369 5.721387 4.526767 3.434624 2.175261 4.427300 5.715896 3.903227 1.085687 6.860324 6.064661 8.349646 3.408017 8.098812 7.436958 2.160774 9.793535 5.975555 7.426264 0.000000 4.355770 4.779516 4.977690 2.659762 4.004587 4.837972 2.701302 2.169131 4.888130 6.204089 1.087362 3.410246 3.392193 6.228935 2.140605 3.876886 6.780278 4.639378 4.819911 5.287945 6.957676 0.000000 2.651435 6.879001 7.477209 4.014760 4.712883 4.287535 2.740508 2.192180 6.109312 5.412235 3.423186 1.085623 3.372971 6.937470 3.873375 2.112756 6.643162 4.612737 7.492149 8.521124 5.522687 4.343727 0.000000 5.570546 2.623213 3.497762 4.643416 3.417458 3.863579 5.623361 7.009916 2.158082 3.403384 7.521315 8.031229 9.735405 1.087125 8.910416 9.344934 2.144780 11.205640 3.246998 4.322965 4.296901 7.008885 8.000293 0.000000 6.071256 7.178254 7.313200 4.965253 6.337560 6.977906 4.603170 3.395228 7.310254 8.375229 2.147466 3.876493 2.161908 8.642883 1.086895 3.405450 9.105000 2.718049 7.180489 7.439677 8.994685 2.448491 4.960244 9.445247 0.000000 4.970510 8.684168 9.158119 5.777155 6.776834 6.580059 4.603201 3.395805 8.144146 7.777766 3.876648 2.148087 2.161559 9.132586 3.405250 1.086957 8.971121 2.718486 9.152390 9.962829 7.910564 4.963831 2.408365 10.167078 4.310869 0.000000 4.968403 4.532534 5.063258 5.274033 3.891864 3.392606 5.761809 7.197296 3.402530 2.151117 8.079585 7.884190 9.976682 2.147109 9.442048 9.275501 1.086776 11.464947 5.194134 6.518519 2.482160 7.861337 7.543029 2.462360 10.183259 9.907138 0.000000 7.080808 9.737493 9.770292 7.062304 8.311987 8.488627 6.185112 4.767418 9.540608 9.813525 4.263443 4.266688 2.131220 10.728876 3.013036 3.017597 10.847250 1.094472 9.828729 10.328611 10.133726 5.076886 5.059971 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10.277455 10.176191 11.067839 0.000000 7.468961 3.337792 2.654047 4.890775 5.175809 6.559988 6.054274 6.563156 4.575889 7.310160 5.898819 7.960850 8.193232 5.570445 6.829690 8.667918 6.865929 9.295364 2.148390 1.099417 8.379239 4.835190 8.625057 5.527428 6.659392 9.752311 7.691875 9.261930 9.403168 10.275557 1.808439 0.000000 6.682817 2.740260 3.102885 3.997027 4.444691 5.876933 5.162645 5.632519 4.007130 6.749634 4.961320 7.041743 7.298133 5.174047 5.934487 7.753172 6.432957 8.440803 2.142771 1.104810 7.823195 3.884991 7.723154 5.286207 5.818524 8.843085 7.343056 8.596295 8.432105 9.399283 1.778378 1.798969 0.000000 0.5152304 0.1861678 0.1409121 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= 224 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9681 LenP2D= 30629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1219.17011150945 -1219.10592330842 0.064188201030 -1219.45677332610 -0.350850017673 -1219.37360256052 0.083170765580 -1219.57198012009 -0.198377559575 -1219.60262100720 -0.030640887109 -1219.60577346649 -0.003152459286 -1219.60622846320 -0.000454996709 -1219.60630034421 -0.000071881012 -1219.60630297790 -0.000002633692 -1219.60620689255 0.000096085351 -1219.60620666031 0.000000232241 -1219.60620724988 -0.000000589569 -1219.60620742492 -0.000000175045 -1219.60620743967 -0.000000014749 -1219.60620744073 -0.000000001055 -1219.60620744082 -0.000000000090 -1219.60620744085 -0.000000000032 -1219.60620744085 0.000000000004 -1219.60620744 19 1.216078385808e+03 -5.963651012589e+03 1.976385477951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70704319e-01 2.10564319e-01 3.71023639e-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 32 33 16 8 8 7 6 6 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 1 -0.018725778 0.070728838 -0.021175521 0.001690001 -0.022946501 0.007970330 -0.001146565 0.018334583 -0.025998786 0.009030786 -0.020442290 0.004076739 0.013267778 -0.023226660 0.006816634 0.032127394 0.017283027 -0.000394586 -0.019834077 -0.037474822 0.009349787 0.012014514 0.003320444 0.000923001 0.000765069 0.036554629 -0.002185491 -0.005784136 0.006033850 -0.002100411 -0.002066798 -0.019352690 -0.001088902 -0.017444403 0.010761148 0.000584750 -0.016367860 -0.004308023 0.001883424 0.002846450 -0.014485401 0.005290007 0.008893728 -0.005903613 -0.000668273 0.002796778 0.008480197 -0.000047759 0.001607806 0.016900728 -0.003653357 -0.007468392 -0.002142379 0.004160519 0.001801600 -0.034061769 0.013855439 0.000843580 -0.003014376 -0.003643669 -0.000767861 0.005510187 -0.001699068 0.007233426 0.000751414 0.000296543 0.007898809 0.005577427 0.000263769 0.003440793 -0.004816375 0.001259458 -0.003070963 -0.005415207 -0.000079640 -0.005340389 0.002972034 0.000837053 0.004250371 0.003302852 -0.000676717 -0.005982199 -0.001271196 -0.006198573 -0.001959479 -0.006100036 -0.000119088 -0.004808394 0.004153154 0.000590951 0.002711606 -0.001774241 0.007939016 0.000434367 -0.001881157 -0.003808217 -0.002887562 -0.002047779 0.007440636 0.070728838 0.013258523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.63520672202 -1219.63521206245 -0.000005340439 -1219.63521206101 0.000000001449 -1219.63521206333 -0.000000002324 -1219.63521206371 -0.000000000377 -1219.63521206377 -0.000000000060 -1219.63521206379 -0.000000000020 -1219.63521206 7 1.214558662702e+03 -5.920147859150e+03 1.955672302659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74108 1.22728 0.97885 1.00594 1.08787 0.86678 1.79148 1.79615 1.80717 0.21148 0.21073 0.20955 0.61533 0.67540 0.80964 0.35834 0.51003 0.86707 1.13236 0.85931 0.94722 0.90500 1.26202 0.98629 1.18244 0.45617 0.17947 0.38171 1.13255 0.85912 0.98034 0.85437 1.01590 1.29676 1.06014 0.35880 0.40284 0.23390 1.15971 0.83028 0.88217 0.75358 0.91902 1.12525 0.89269 -0.09677 0.26391 0.27870 1.17431 0.81388 0.76461 0.33774 0.88546 0.88262 0.84035 -0.11187 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0.72331 0.73285 0.87570 0.93131 0.92607 0.15847 0.24348 0.22743 1.17473 0.81401 0.81577 0.23731 0.71628 0.87031 0.82045 0.14132 0.08484 0.07205 1.17417 0.81433 0.72788 0.71111 0.94215 0.86492 0.94022 0.21637 0.14648 0.21079 0.51363 0.23817 0.51196 0.21882 0.51505 0.25270 0.51089 0.23698 0.51545 0.25148 0.51603 0.25023 0.51455 0.25273 0.50660 0.25716 0.50732 0.25968 0.51112 0.26200 0.50353 0.24531 0.50545 0.24932 0.50129 0.24165 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 32 33 S O O N C C 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 H 0.229832 -0.291999 -0.194716 -0.008555 0.269408 -0.354844 -0.376358 0.522448 0.308802 -0.305892 -0.384135 -0.352544 0.443131 -0.370559 -0.347774 -0.423583 -0.210956 -0.807125 0.252933 -0.748426 0.248207 0.269214 0.232253 0.252130 0.233067 0.233742 0.232715 0.236245 0.233004 0.226882 0.251161 0.245230 0.257061 0.00000 -5.57552927e-01 -8.89412243e-02 5.65086716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4172 -0.2261 1.4363 2.0304 -94.8402 -104.3953 -134.0905 4.2475 3.4624 -4.4058 16.2685 6.7134 -22.9819 4.2475 3.4624 -4.4058 -27.9985 -73.2083 14.5891 29.2059 -16.6261 6.8410 -5.1228 -16.2610 6.8370 -5.4048 -6233.4113 -2321.1756 -280.9677 -73.8168 33.5287 -187.6092 -41.5995 11.3439 -28.4629 -1402.5260 -1353.9083 -513.7677 -25.4672 4.3002 -55.7815 0 -1219.6352121 6.814E-9 2.026E-5 12.0952373,4.9912158,-17.0864531,3.1579307,2.5742126,-3.2755715 C01 [X(C16H13N1O2S1)] -0.5575529 -0.0889412 0.5650867 @ -0.000004172 -0.000000139 0.000000521 -0.000001615 -0.000011037 -0.000006590 -0.000002736 -0.000001872 -0.000004866 -0.000000220 -0.000001300 0.000000062 -0.000001299 -0.000001062 0.000000229 0.000008794 -0.000005392 0.000000950 0.000000635 0.000004352 -0.000003553 -0.000017742 0.000049221 -0.000004243 -0.000001926 0.000004048 -0.000001938 -0.000000759 0.000000102 -0.000000169 -0.000056432 -0.000042543 0.000013825 0.000074032 0.000002293 0.000018439 -0.000039342 0.000110597 -0.000029935 0.000000787 -0.000002302 -0.000000581 0.000054695 -0.000011872 0.000007615 -0.000035624 -0.000048928 0.000004888 0.000002153 -0.000002520 0.000000152 -0.000010339 0.000038927 -0.000012169 0.000004078 0.000007022 0.000009741 -0.000003259 -0.000000931 0.000000482 0.000001590 -0.000001506 0.000000486 -0.000000856 0.000000165 -0.000002815 0.000000139 0.000001396 -0.000001856 0.000000256 -0.000002621 -0.000000796 0.000000201 -0.000009505 -0.000007168 0.000007814 -0.000004750 -0.000005254 0.000001355 -0.000002417 -0.000000401 -0.000008510 -0.000021161 0.000011737 0.000002728 -0.000027241 0.000011594 0.000029153 -0.000013072 0.000009206 -0.000000807 -0.000002571 -0.000002805 -0.000001677 -0.000001455 -0.000002265 -0.000001096 -0.000001926 -0.000002523 270.24169999999987 AuxInfo=1/0/N:18,20,17,14,10,15,16,11,12,13,19,8,9,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:33SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s5;s6;s8;s8;;s9;s11s13;s12s13;s10s14;s13;s2s3;s19;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000129748 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:18,20,17,14,10,15,16,11,12,13,19,8,9,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:33SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s5;s6;s8;s8;;s9;s11s13;s12s13;s10s14;s13;s2s3;s19;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29969.inp" -scrdir="/scratch/" chk=000129748-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 000129748 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 32 16 16 14 12 12 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 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 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 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 0.000036 0.125160 0.024241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.878611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.2817259991 234 544 234 74 74 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 33 33 33 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 0 0 270.24169999999987 AuxInfo=1/0/N:18,20,17,14,10,15,16,11,12,13,19,8,9,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:33SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s5;s6;s8;s8;;s9;s11s13;s12s13;s10s14;s13;s2s3;s19;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113789 0.000000 5.317264 2.351788 0.000000 2.699498 2.952777 3.195859 0.000000 2.662699 2.463793 3.177621 1.398376 0.000000 1.807388 3.758503 4.354020 2.401482 1.433521 0.000000 1.876189 4.256822 4.279532 1.321320 2.266026 2.540080 0.000000 2.906581 5.366481 5.124194 2.477991 3.677719 3.975961 1.464745 0.000000 4.013947 1.420779 2.814015 2.505427 1.418773 2.450349 3.621232 4.960484 0.000000 2.895647 4.274832 5.070728 3.715460 2.485395 1.407972 3.945268 5.369138 2.855759 0.000000 4.224461 5.403386 4.987954 2.931533 4.316541 4.983961 2.491374 1.424937 5.369893 6.390090 0.000000 3.201882 6.699459 6.433218 3.757639 4.779102 4.720074 2.526554 1.419836 6.147276 6.019686 2.446015 0.000000 5.544761 7.848852 7.326241 5.193532 6.497734 6.827092 4.329842 2.865460 7.695503 8.205985 2.464647 2.463631 0.000000 4.601244 2.435487 3.802329 3.762632 2.446975 2.808916 4.702078 6.124585 1.402780 2.468064 6.683542 7.188565 8.935042 0.000000 5.360189 6.730467 6.192256 4.335663 5.717349 6.317381 3.784455 2.455767 6.768070 7.725098 1.404973 2.815743 1.422370 8.087996 0.000000 4.605721 7.808167 7.404121 4.933119 6.076586 6.116596 3.811695 2.456647 7.401095 7.427359 2.818090 1.409222 1.418646 8.512233 2.434613 0.000000 4.156163 3.737541 4.823027 4.224144 2.830041 2.417233 4.823641 6.288090 2.445327 1.412981 7.110704 7.129499 9.153454 1.419356 8.498907 8.518805 0.000000 7.015743 9.250930 8.645875 6.681059 8.003178 8.341106 5.846953 4.382678 9.174511 9.715513 3.853127 3.857961 1.517250 10.434274 2.555806 2.559445 10.670593 0.000000 5.578201 1.430985 1.240328 3.177165 3.121877 4.474008 4.443041 5.322738 2.456500 5.163121 5.102096 6.706837 7.546020 3.525428 6.331451 7.681032 4.757879 8.869408 0.000000 6.819501 2.391822 2.473366 4.220298 4.404150 5.815286 5.464514 6.108034 3.724604 6.538344 5.573129 7.526670 7.966808 4.743778 6.628192 8.333669 6.067344 9.158958 1.509232 0.000000 3.131040 5.368172 6.070554 4.588744 3.480726 2.187584 4.570928 5.904450 3.949279 1.093556 7.060724 6.330977 8.655722 3.458958 8.333225 7.731859 2.183001 10.139491 6.235339 7.624696 0.000000 4.546284 4.585155 4.174654 2.582665 3.958583 4.905196 2.677044 2.170584 4.784357 6.270678 1.094265 3.430931 3.460788 6.160941 2.182584 3.912239 6.786579 4.737142 4.173560 4.514909 7.072753 0.000000 2.725158 7.015058 6.859729 4.086832 4.841635 4.454132 2.767677 2.186519 6.256638 5.618155 3.445605 1.096675 3.449245 7.129747 3.912335 2.168814 6.855092 4.727374 7.167778 8.130094 5.752731 4.342550 0.000000 5.692860 2.641219 4.114971 4.654110 3.430886 3.902746 5.696184 7.084334 2.155961 3.460825 7.523226 8.206938 9.847446 1.093846 8.918633 9.503828 2.193038 11.329700 3.700955 4.722602 4.365639 6.897246 8.194404 0.000000 6.339934 7.048889 6.432984 4.987397 6.384928 7.143066 4.656203 3.445814 7.291027 8.546622 2.165947 3.912596 2.179724 8.659514 1.096863 3.430264 9.208210 2.756166 6.511919 6.572827 9.226019 2.510614 5.009198 9.407354 0.000000 5.172966 8.807532 8.410195 5.892044 6.948416 6.821335 4.693053 3.444943 8.312720 8.059167 3.914295 2.169355 2.177042 9.353307 3.431005 1.096219 9.237707 2.765488 8.722598 9.415811 8.236690 5.008410 2.485578 10.375639 4.340263 0.000000 5.059273 4.608579 5.708008 5.318766 3.924706 3.412490 5.884161 7.345714 3.430692 2.171848 8.199855 8.127645 10.210137 2.175661 9.584635 9.527481 1.094755 11.727150 5.641697 6.907462 2.508223 7.880465 7.780059 2.518076 10.302087 10.203846 0.000000 7.551557 9.545142 8.683611 7.078179 8.412674 8.814978 6.321431 4.886482 9.535069 10.194402 4.221759 4.484457 2.176191 10.817534 2.901623 3.267121 11.108286 1.106640 9.005265 9.255695 10.649537 4.998310 5.373912 11.683573 2.860132 3.496700 12.171232 0.000000 7.613752 9.466308 9.025592 7.052315 8.404039 8.843624 6.331106 4.895476 9.504902 10.228686 4.192505 4.526355 2.178054 10.798787 2.852092 3.318084 11.118315 1.105992 9.114319 9.246659 10.705562 4.952962 5.431586 11.650851 2.764751 3.575678 12.185737 1.778312 0.000000 7.274187 10.022757 9.459706 7.319273 8.577456 8.751299 6.347314 4.901078 9.824428 10.082919 4.643538 4.075062 2.180091 11.023649 3.475056 2.668484 11.134753 1.103189 9.718095 10.100105 10.399724 5.615834 4.749190 11.967011 3.825982 2.413542 12.162022 1.784690 1.786288 0.000000 7.453281 2.550828 3.238609 4.938784 4.897251 6.266730 6.233147 6.985127 3.960435 6.810692 6.520746 8.401552 8.930565 4.740539 7.599589 9.259663 6.139361 10.134876 2.159191 1.102408 7.902722 5.473319 8.950111 4.487622 7.547866 10.335407 6.865272 10.277454 10.176192 11.067839 0.000000 7.468960 3.337791 2.654046 4.890774 5.175808 6.559987 6.054274 6.563155 4.575888 7.310159 5.898819 7.960849 8.193232 5.570445 6.829690 8.667918 6.865930 9.295363 2.148390 1.099417 8.379238 4.835190 8.625057 5.527428 6.659391 9.752310 7.691875 9.261929 9.403167 10.275556 1.808440 0.000000 6.682816 2.740260 3.102884 3.997027 4.444691 5.876932 5.162645 5.632518 4.007130 6.749633 4.961320 7.041743 7.298133 5.174047 5.934487 7.753173 6.432958 8.440803 2.142771 1.104810 7.823195 3.884991 7.723154 5.286206 5.818523 8.843085 7.343056 8.596295 8.432105 9.399283 1.778378 1.798969 0.000000 C16H13NO2S 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 0 0 270.24169999999987 AuxInfo=1/0/N:18,20,17,14,10,15,16,11,12,13,19,8,9,6,5,7,4,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:33SOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s5;s1s4;s7;s2s5;s6;s8;s8;;s9;s11s13;s12s13;s10s14;s13;s2s3;s19;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5152305 0.1861678 0.1409121 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= 11325 NPrTT= 57749 LenC2= 9681 LenP2D= 30629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1219.22644080725 -1219.08234642037 0.144094386883 -1219.46527222599 -0.382925805621 -1219.46345133105 0.001820894938 -1219.59083237430 -0.127381043242 -1219.63199273938 -0.041160365085 -1219.63472322345 -0.002730484064 -1219.63506418487 -0.000340961426 -1219.63521362492 -0.000149440044 -1219.63521890103 -0.000005276111 -1219.63523246286 -0.000013561835 -1219.63523229693 0.000000165935 -1219.63523275912 -0.000000462196 -1219.63523296356 -0.000000204441 -1219.63523299252 -0.000000028953 -1219.63523299448 -0.000000001968 -1219.63523299477 -0.000000000286 -1219.63523299478 -0.000000000014 -1219.63523299480 -0.000000000018 -1219.63523299 19 1.214558541207e+03 -5.920147724943e+03 1.955672224743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500048. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.03D+03 2.68D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.01D+02 2.96D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.13D+00 8.90D-02. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.74D-04 1.97D-03. 78 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.47D-07 3.46D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.95D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.23D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.520 -26.402 223.827 -7.291 -9.614 97.345 665.754 -28.608 475.015 -29.623 -36.496 176.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2349.400S Wed Jul 5 06:20:53 2017 -88.11973 -18.81167 -18.76580 -14.01419 -10.03601 -9.98014 -9.97686 -9.95366 -9.95179 -9.93184 -9.92789 -9.92362 -9.92173 -9.91880 -9.91766 -9.91363 -9.91335 -9.91164 -9.90986 -9.90011 -7.72101 -5.74284 -5.73881 -5.73212 -1.01324 -0.94417 -0.89702 -0.79452 -0.78411 -0.73830 -0.72326 -0.70181 -0.68432 -0.67962 -0.66693 -0.63524 -0.58717 -0.56797 -0.56077 -0.54821 -0.52061 -0.50419 -0.46861 -0.45488 -0.44212 -0.43352 -0.42883 -0.41480 -0.41207 -0.40797 -0.40293 -0.38704 -0.38134 -0.38011 -0.37405 -0.36744 -0.36287 -0.35345 -0.34600 -0.34268 -0.33659 -0.32943 -0.32112 -0.31315 -0.30520 -0.30271 -0.27962 -0.25970 -0.24862 -0.23609 -0.23579 -0.23295 -0.21135 -0.20370 -0.09354 -0.05416 -0.04631 -0.03877 -0.03248 -0.02266 0.00691 0.03316 0.06653 0.08929 0.09251 0.09455 0.10222 0.10760 0.12063 0.12840 0.12936 0.13508 0.14240 0.14478 0.14685 0.15419 0.16642 0.16926 0.16990 0.17470 0.18083 0.18913 0.19622 0.21176 0.21682 0.22147 0.23745 0.24075 0.24177 0.25363 0.25561 0.25705 0.26348 0.26748 0.27213 0.27512 0.27823 0.30969 0.31363 0.32030 0.32336 0.32725 0.33775 0.34297 0.34418 0.34845 0.35738 0.35957 0.36207 0.36662 0.37453 0.38021 0.38253 0.38867 0.39027 0.39439 0.39803 0.40036 0.40895 0.41554 0.42070 0.42628 0.43112 0.43514 0.44790 0.47147 0.47883 0.49885 0.50395 0.50926 0.51651 0.52613 0.53596 0.55065 0.57036 0.58947 0.59708 0.60206 0.60936 0.61548 0.62617 0.63585 0.64384 0.65255 0.65896 0.67572 0.69021 0.70424 0.72884 0.73909 0.76159 0.77220 0.80421 0.82765 0.85616 0.86206 0.88384 0.89522 0.90822 0.91834 0.92630 0.94380 0.96082 0.97390 0.99050 1.00898 1.01259 1.01956 1.03095 1.04254 1.05824 1.05922 1.07597 1.09435 1.10147 1.11791 1.14324 1.15913 1.17422 1.20882 1.23160 1.25146 1.28075 1.30049 1.37362 1.42610 1.45922 1.52138 1.66603 1.74133 5.09230 5.13815 5.26735 7.51959 22.27462 22.36533 22.36720 22.50597 22.53971 22.56740 22.57536 22.58095 22.60596 22.64084 22.64984 22.65712 22.69073 22.71024 22.77090 22.78013 31.56314 41.52558 41.53924 191.79584 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 32 33 S O O N C C 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 H 0.229840 -0.291966 -0.194701 -0.008506 0.269478 -0.354697 -0.376474 0.522502 0.308657 -0.305935 -0.384260 -0.352492 0.443114 -0.370515 -0.347830 -0.423538 -0.210998 -0.807068 0.252912 -0.748423 0.248216 0.269236 0.232250 0.252122 0.233062 0.233741 0.232724 0.236234 0.232994 0.226877 0.251156 0.245229 0.257060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C C C C C C C C C C 0.229840 -0.291966 -0.194701 -0.008506 0.269478 -0.354697 -0.376474 0.522502 0.308657 -0.057719 -0.115023 -0.120243 0.443114 -0.118393 -0.114768 -0.189797 0.021725 -0.110963 0.252912 0.005021 0.00000 -5.62387434e-01 4.22664157e-02 -5.65844636e-01 3.57520426e+02 -2.64024333e+01 2.23826512e+02 -7.29074946e+00 -9.61408564e+00 9.73450891e+01 -44.7730 -0.0022 -0.0019 -0.0013 3.8092 5.7810 7.1325 29.1658 40.5780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.6920 29.1479 40.5662 47.8814 58.1239 77.7697 84.6234 91.0959 120.0308 178.9557 222.8593 225.4848 244.9294 273.4809 302.9147 332.3317 355.3478 381.9233 401.5639 403.0030 480.1935 494.8118 518.3676 529.5921 549.1285 551.4375 564.2129 613.7091 616.5896 632.5892 655.1818 672.9768 724.5453 743.0177 769.1681 780.4306 804.4739 831.4263 840.7759 852.7157 882.5756 897.1812 933.4248 961.4485 966.4215 986.6173 988.5609 989.9914 1012.9194 1038.6760 1046.6695 1055.0203 1126.2852 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