Gaussian 09 GINC-KIMIK2024 CBGUSER 000236070 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.24049999999977 0 1 AuxInfo=1/0/N:16,14,22,20,21,9,18,19,10,11,15,7,17,12,13,8,6,4,5,2,3,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39SOOO1O1NC3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1s7;s7;s7;s8;s2s10;s3s11s12;s9;s2s3;s14;s6;s17;s17;s18;s19;s20s21;s9;s9;s10;s11;s14;s14;s6;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7959.inp" -scrdir="/scratch/" chk=000236070.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236070 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 32 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 6 6 7 7 7 8 9 9 9 10 10 11 11 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 4 5 6 8 12 15 13 15 17 29 8 9 10 11 14 23 24 12 25 13 26 13 16 27 28 30 31 32 33 34 18 19 20 35 21 36 22 37 22 38 39 1.4462 1.4484 1.7279 1.7257 1.3768 1.4739 1.393 1.4613 1.4198 1.0289 1.3963 1.5031 1.4278 1.4247 1.541 1.1081 1.1115 1.3717 1.0875 1.3682 1.0972 1.4335 1.5249 1.1066 1.116 1.0982 1.0982 1.0967 1.0951 1.0973 1.4082 1.4129 1.3954 1.0915 1.3942 1.0858 1.3984 1.0905 1.3988 1.09 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 5 5 6 12 13 1 1 17 8 8 9 1 1 7 7 7 7 14 14 23 7 7 12 8 8 13 2 2 10 3 3 11 9 9 9 16 16 27 2 2 2 3 3 30 14 14 14 32 32 33 6 6 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 8 6 8 8 15 15 17 29 29 9 10 10 7 11 11 14 23 24 23 24 24 12 25 25 13 26 26 10 13 13 11 12 12 16 27 28 27 28 28 3 30 31 30 31 31 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 119.7232 108.9975 108.3691 102.203 111.7468 104.5951 106.2999 105.9544 125.8643 118.2758 115.2462 123.5494 120.6869 115.7619 123.6852 114.4395 121.8668 110.9725 112.4839 110.2129 109.2903 109.56 104.0868 117.0666 121.01 121.9228 116.7872 121.4516 121.7595 128.2392 109.893 121.8677 128.4356 109.8405 121.7237 111.4699 110.1474 109.0106 110.0606 109.6186 106.3968 108.0121 107.5166 107.5248 108.2066 108.2067 117.0679 111.57 112.1634 110.7625 107.7546 106.9196 107.4227 121.5804 118.3246 120.087 119.3043 121.2752 119.3628 119.4739 120.557 119.9689 120.9023 119.2918 119.804 120.6676 119.5187 119.8136 119.5473 120.2308 120.2198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 4 5 5 8 8 4 4 5 5 6 6 15 15 12 12 12 15 15 13 13 13 1 1 29 29 9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 7 7 7 7 7 23 23 23 24 24 24 7 7 25 25 8 8 26 26 2 2 10 10 9 9 9 27 27 27 28 28 28 6 6 19 19 6 6 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 12 12 15 15 15 13 13 15 15 15 17 17 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 17 29 17 29 17 29 7 11 7 11 7 11 10 13 3 30 31 11 12 2 30 31 18 19 18 19 1 11 1 11 14 23 24 14 23 24 12 25 12 25 13 26 13 26 16 27 28 16 27 28 16 27 28 2 13 2 13 3 12 3 12 3 11 3 11 32 33 34 32 33 34 32 33 34 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 47.2837 -123.2768 174.9418 4.3813 -68.4412 120.9983 176.572 -2.3838 42.5515 -136.4044 -67.2662 113.7779 -179.945 -0.0706 0.0659 116.6265 -116.4992 179.8217 -0.0071 -0.0356 -116.1471 116.0856 -11.0577 167.9079 159.7534 -21.281 0.778 179.6587 -178.7092 0.1716 -88.6042 34.1846 149.8482 90.9061 -146.3051 -30.6415 -0.3388 179.3671 -179.8643 -0.1583 179.1101 -0.4148 0.1331 -179.3918 -168.4433 -45.9696 70.4179 66.9404 -170.5859 -54.1984 -46.5139 75.9598 -167.6528 -179.9261 0.213 0.3708 -179.4901 179.926 -0.2633 -0.5507 179.26 0.0507 -179.7916 179.9346 0.0923 -59.7753 61.2287 -178.7585 177.7011 -61.2949 58.7179 61.0083 -177.9877 -57.9749 177.5083 -5.2731 -1.4394 175.7792 -177.7788 2.0737 1.2028 -178.9446 0.5512 -179.9484 -176.7212 2.7792 -0.0684 179.8851 -179.9218 0.0317 0.5734 -179.9587 -178.9244 0.5435 -0.8167 179.7153 179.2299 -0.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12766 LenP2D= 39964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00241 0.00336 0.00462 0.00677 0.00791 0.01334 0.01564 0.01702 0.01797 0.01848 0.01953 0.01970 0.02020 0.02052 0.02076 0.02100 0.02119 0.02131 0.02152 0.02161 0.02209 0.02241 0.02272 0.02489 0.02646 0.03671 0.04381 0.04868 0.05389 0.05515 0.05587 0.06488 0.07478 0.08131 0.09318 0.09590 0.10180 0.11079 0.11442 0.11714 0.11819 0.12194 0.12754 0.13082 0.15361 0.15756 0.15946 0.15950 0.15993 0.15997 0.16010 0.16043 0.16066 0.16122 0.17323 0.19425 0.20240 0.21621 0.21954 0.22183 0.22283 0.22941 0.23153 0.23899 0.24216 0.24279 0.24805 0.24953 0.25207 0.27567 0.28751 0.30203 0.31732 0.32044 0.32375 0.32880 0.32941 0.32968 0.33515 0.33863 0.33875 0.33992 0.34028 0.34178 0.34246 0.34779 0.34821 0.34838 0.34933 0.35105 0.35278 0.35359 0.38016 0.39179 0.39965 0.40553 0.41189 0.42112 0.43255 0.44000 0.44445 0.45013 0.45602 0.46029 0.47331 0.47806 0.49375 0.49926 0.50981 0.90805 RFO step: Lambda=-1.03935795D-07. 1 2 0.00139597 0.00000087 0.00000061 0.00000022 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 R36 R37 R38 R39 R40 R41 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.08614 3.08098 3.80985 3.56907 2.66579 2.82058 2.67526 2.80931 2.69649 1.96882 2.67636 2.87371 2.70221 2.68188 2.94056 2.08592 2.09346 2.63542 2.06625 2.62822 2.06612 2.67114 2.91463 2.09449 2.08809 2.08856 2.07985 2.08924 2.09197 2.08838 2.69032 2.69145 2.66141 2.06905 2.66419 2.07291 2.67740 2.06995 2.67497 2.06983 2.07005 2.08770 1.95185 1.85816 1.79829 1.96151 1.78387 1.83760 1.83512 1.98302 1.70990 1.95928 2.17617 2.03455 2.07198 2.11495 1.97714 2.19090 1.96253 1.93443 1.89751 1.90267 1.89675 1.86715 2.07434 2.09422 2.11463 2.01322 2.11177 2.15819 2.22231 1.92676 2.13376 2.23455 1.92855 2.11954 1.94824 1.90920 1.89328 1.92123 1.91397 1.87631 1.87429 1.89822 1.90063 1.90657 1.90389 1.97749 1.93155 1.94569 1.93727 1.88438 1.88000 1.88252 2.05807 2.13878 2.08603 2.09498 2.07209 2.11580 2.09583 2.08766 2.09969 2.09902 2.08992 2.09415 2.09704 2.09095 2.09503 2.09300 2.09550 2.09469 0.55473 -1.51521 2.81899 0.74905 -1.42658 2.78668 3.08242 -0.03865 0.76514 -2.35593 -1.15117 2.01094 -3.05414 0.11571 -0.19036 1.87087 -2.24973 3.05107 -0.12600 0.19355 -1.86226 2.25080 1.49532 -1.67300 -2.86750 0.24737 -0.01308 3.10534 -3.12052 -0.00209 -1.63934 0.49524 2.54277 1.46742 -2.68119 -0.63366 0.00966 -3.13407 -3.09991 0.03955 3.11373 -0.02328 -0.00629 3.13989 -3.11755 -0.98694 1.05488 1.01320 -3.13937 -1.09755 -1.01603 1.11459 -3.12678 -3.11938 -0.00911 0.02437 3.13464 3.10979 0.00715 -0.03652 -3.13916 0.00645 3.11529 -3.10858 0.00026 -1.06400 1.03358 3.13267 3.09552 -1.09009 1.00900 1.03465 3.13223 -1.05186 3.10747 -0.00739 -0.00823 -3.12309 -3.08432 0.05867 0.03013 -3.11006 -0.01146 -3.13791 3.10271 -0.02373 -0.03234 3.12833 3.10784 -0.01468 0.00943 -3.13271 3.13584 -0.00630 0.01256 -3.12849 3.13503 -0.00602 0.00002 -0.00002 -0.00009 0.00004 0.00002 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00007 -0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00013 -0.00016 -0.00014 -0.00022 0.00003 -0.00006 0.00019 0.00010 -0.00016 0.00008 -0.00017 -0.00001 -0.00028 -0.00177 0.00048 0.00011 0.00007 0.00012 -0.00013 0.00036 -0.00001 0.00003 0.00001 -0.00005 -0.00010 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00007 -0.00007 0.00000 -0.00001 -0.00001 -0.00005 -0.00013 0.00006 -0.00001 0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00014 0.00020 0.00038 -0.00033 -0.00026 -0.00022 -0.00012 0.00050 0.00009 -0.00003 -0.00003 0.00006 -0.00001 -0.00007 0.00008 0.00007 -0.00003 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00006 -0.00004 0.00010 0.00003 -0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00006 0.00006 0.00003 -0.00005 0.00004 -0.00003 -0.00004 -0.00007 -0.00001 0.00003 0.00000 0.00009 0.00007 -0.00008 0.00002 -0.00002 -0.00002 0.00003 -0.00016 0.00002 0.00015 -0.00005 -0.00012 0.00016 -0.00010 0.00008 0.00001 -0.00006 0.00000 0.00006 0.00001 0.00006 -0.00006 0.00006 0.00004 -0.00010 -0.00064 -0.00098 -0.00063 -0.00097 -0.00027 -0.00061 -0.00032 -0.00049 -0.00040 -0.00056 -0.00061 -0.00077 0.00132 0.00153 -0.00251 -0.00253 -0.00248 -0.00121 -0.00162 0.00253 0.00262 0.00249 0.00120 0.00127 0.00180 0.00187 -0.00043 -0.00025 -0.00035 -0.00017 0.00022 0.00019 0.00021 0.00013 0.00011 0.00012 0.00012 0.00001 0.00020 0.00008 0.00023 0.00031 0.00006 0.00014 0.00025 0.00019 0.00021 0.00027 0.00021 0.00023 0.00027 0.00021 0.00023 0.00025 0.00002 0.00037 0.00013 -0.00036 0.00009 -0.00044 0.00001 0.00005 -0.00033 0.00025 -0.00013 0.00072 0.00069 0.00068 0.00071 0.00068 0.00067 0.00075 0.00072 0.00072 0.00019 0.00035 0.00013 0.00028 -0.00033 -0.00024 -0.00026 -0.00018 0.00011 0.00006 -0.00006 -0.00011 0.00017 0.00020 0.00008 0.00011 -0.00020 -0.00004 -0.00016 0.00001 0.00006 -0.00010 0.00004 -0.00012 3.08614 3.08070 3.80808 3.56955 2.66590 2.82065 2.67538 2.80918 2.69685 1.96880 2.67639 2.87371 2.70216 2.68178 2.94053 2.08591 2.09347 2.63545 2.06625 2.62826 2.06613 2.67113 2.91466 2.09449 2.08808 2.08863 2.07978 2.08924 2.09197 2.08837 2.69027 2.69132 2.66147 2.06905 2.66423 2.07287 2.67734 2.06994 2.67497 2.06983 2.07006 2.08763 1.95177 1.85802 1.79849 1.96189 1.78355 1.83734 1.83491 1.98290 1.71040 1.95936 2.17614 2.03452 2.07204 2.11494 1.97707 2.19097 1.96260 1.93439 1.89751 1.90264 1.89672 1.86718 2.07433 2.09424 2.11461 2.01316 2.11173 2.15828 2.22235 1.92672 2.13376 2.23456 1.92850 2.11956 1.94818 1.90926 1.89331 1.92118 1.91401 1.87628 1.87425 1.89814 1.90062 1.90660 1.90389 1.97758 1.93162 1.94562 1.93728 1.88436 1.87998 1.88255 2.05790 2.13880 2.08618 2.09493 2.07197 2.11596 2.09574 2.08774 2.09971 2.09896 2.08992 2.09421 2.09705 2.09101 2.09497 2.09306 2.09554 2.09459 0.55409 -1.51618 2.81836 0.74808 -1.42684 2.78607 3.08209 -0.03914 0.76474 -2.35649 -1.15178 2.01017 -3.05282 0.11724 -0.19287 1.86834 -2.25221 3.04986 -0.12762 0.19609 -1.85964 2.25329 1.49652 -1.67173 -2.86570 0.24924 -0.01351 3.10510 -3.12087 -0.00226 -1.63912 0.49544 2.54297 1.46755 -2.68108 -0.63354 0.00978 -3.13406 -3.09971 0.03963 3.11396 -0.02297 -0.00623 3.14003 -3.11730 -0.98675 1.05509 1.01347 -3.13916 -1.09732 -1.01575 1.11480 -3.12655 -3.11913 -0.00909 0.02474 3.13478 3.10943 0.00724 -0.03696 -3.13915 0.00650 3.11496 -3.10833 0.00013 -1.06329 1.03426 3.13335 3.09622 -1.08941 1.00967 1.03540 3.13295 -1.05115 3.10766 -0.00704 -0.00811 -3.12281 -3.08465 0.05843 0.02986 -3.11023 -0.01136 -3.13785 3.10265 -0.02384 -0.03217 3.12853 3.10792 -0.01457 0.00923 -3.13274 3.13568 -0.00629 0.01263 -3.12859 3.13507 -0.00614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.005584 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.372129e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 6 6 7 7 7 8 9 9 9 10 10 11 11 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 4 5 6 8 12 15 13 15 17 29 8 9 10 11 14 23 24 12 25 13 26 13 16 27 28 30 31 32 33 34 18 19 20 35 21 36 22 37 22 38 39 1.6331 1.6304 2.0161 1.8887 1.4107 1.4926 1.4157 1.4866 1.4269 1.0419 1.4163 1.5207 1.4299 1.4192 1.5561 1.1038 1.1078 1.3946 1.0934 1.3908 1.0933 1.4135 1.5424 1.1084 1.105 1.1052 1.1006 1.1056 1.107 1.1051 1.4237 1.4243 1.4084 1.0949 1.4098 1.0969 1.4168 1.0954 1.4155 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 5 5 6 12 13 1 1 17 8 8 9 1 1 7 7 7 7 14 14 23 7 7 12 8 8 13 2 2 10 3 3 11 9 9 9 16 16 27 2 2 2 3 3 30 14 14 14 32 32 33 6 6 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 8 6 8 8 15 15 17 29 29 9 10 10 7 11 11 14 23 24 23 24 24 12 25 25 13 26 26 10 13 13 11 12 12 16 27 28 27 28 28 3 30 31 30 31 31 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 119.6166 111.8325 106.4649 103.0344 112.3864 102.2084 105.2865 105.1449 113.6184 97.9703 112.2583 124.6851 116.571 118.7158 121.1775 113.2817 125.5291 112.4445 110.8346 108.7196 109.0152 108.6755 106.9799 118.8508 119.9899 121.1592 115.3491 120.9954 123.655 127.3292 110.395 122.2556 128.0304 110.4976 121.4409 111.6257 109.3888 108.4771 110.0786 109.6623 107.5047 107.3887 108.7598 108.8982 109.2384 109.0851 113.3019 110.6696 111.48 110.9972 107.967 107.716 107.8603 117.9185 122.5431 119.5209 120.0335 118.7221 121.2263 120.0823 119.6142 120.3035 120.2648 119.7438 119.9857 120.1515 119.8028 120.0366 119.9199 120.0632 120.0169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 4 4 5 5 8 8 4 4 5 5 6 6 15 15 12 12 12 15 15 13 13 13 1 1 29 29 9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 7 7 7 7 7 23 23 23 24 24 24 7 7 25 25 8 8 26 26 2 2 10 10 9 9 9 27 27 27 28 28 28 6 6 19 19 6 6 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 12 12 15 15 15 13 13 15 15 15 17 17 17 17 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 17 29 17 29 17 29 7 11 7 11 7 11 10 13 3 30 31 11 12 2 30 31 18 19 18 19 1 11 1 11 14 23 24 14 23 24 12 25 12 25 13 26 13 26 16 27 28 16 27 28 16 27 28 2 13 2 13 3 12 3 12 3 11 3 11 32 33 34 32 33 34 32 33 34 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 31.7835 -86.8151 161.516 42.9174 -81.7367 159.6647 176.6094 -2.2147 43.8392 -134.9849 -65.9573 115.2186 -174.9894 6.6295 -10.9071 107.1932 -128.8999 174.8135 -7.2191 11.0899 -106.6997 128.9613 85.6757 -95.8556 -164.2957 14.173 -0.7497 177.9231 -178.7924 -0.1197 -93.9271 28.3752 145.6898 84.0769 -153.6208 -36.3062 0.5532 -179.5689 -177.6117 2.2662 178.4033 -1.3339 -0.3605 179.9023 -178.6225 -56.5474 60.4403 58.0523 -179.8725 -62.8849 -58.214 63.8612 -179.1512 -178.7273 -0.5217 1.3963 179.6019 178.1781 0.4098 -2.0925 -179.8609 0.3693 178.4928 -178.1085 0.015 -60.9628 59.2196 179.4886 177.36 -62.4577 57.8114 59.2813 179.4637 -60.2673 178.0448 -0.4235 -0.4717 -178.9401 -176.7188 3.3617 1.7262 -178.1932 -0.6568 -179.7888 177.7725 -1.3596 -1.8529 179.2403 178.066 -0.8408 0.5403 -179.4909 179.6703 -0.3609 0.7198 -179.249 179.624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:16,14,22,20,21,9,18,19,10,11,15,7,17,12,13,8,6,4,5,2,3,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39SOOO1O1NC3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1s7;s7;s7;s8;s2s10;s3s11s12;s9;s2s3;s14;s6;s17;s17;s18;s19;s20s21;s9;s9;s10;s11;s14;s14;s6;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841779 0.000000 5.139937 2.374820 0.000000 1.446193 6.335228 5.080687 0.000000 1.448408 6.582776 6.175695 2.503295 0.000000 1.727865 6.561484 6.060931 2.589182 2.478186 0.000000 2.756890 3.713937 4.154939 3.892855 3.174707 3.355819 0.000000 1.725699 4.125320 3.722453 2.577302 2.632127 2.732450 1.396277 0.000000 3.189419 4.952572 5.651867 4.582204 3.051296 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5.831247 6.365532 2.173417 1.094896 3.445079 2.186568 3.927111 3.449659 3.661346 4.098309 4.629950 3.913222 5.974159 5.671275 3.639142 6.781871 6.111967 6.220762 6.477876 7.396344 0.000000 3.864532 8.981124 7.957542 3.714380 4.684725 2.745960 6.156052 5.281648 6.254775 7.364163 5.768432 7.708274 7.014411 7.238575 9.187768 7.768225 2.185369 3.452968 1.096938 3.927127 2.179805 3.444454 5.345440 6.861148 8.164230 5.413519 8.160866 6.919374 2.433734 9.926936 9.640527 7.075322 8.277054 8.604155 4.347056 0.000000 5.598112 6.556651 5.857999 5.683756 7.077208 4.611847 5.721782 5.235328 6.461839 6.022020 5.084976 5.874454 5.425433 7.958655 6.681601 8.879089 3.444802 2.171179 3.925793 1.095370 3.444406 2.181392 6.166333 6.519490 6.671681 5.118401 8.411781 8.130167 5.452415 7.728795 6.583720 8.700653 8.943503 9.915379 2.519555 5.022475 0.000000 5.804540 9.792909 8.538617 5.321762 6.956796 4.667750 7.704547 6.777596 8.070062 8.654968 6.872093 8.725603 7.913004 9.268516 9.786620 9.919221 3.447245 3.928025 2.173085 3.444895 1.095306 2.180732 7.282064 8.518829 9.477490 6.385387 10.084327 9.049119 4.719207 10.636713 9.983347 9.312232 10.302104 10.834969 5.022391 2.507749 4.350054 0.000000 6.469959 8.774182 7.632645 6.122366 7.902821 5.355860 7.535261 6.756465 8.154458 8.118731 6.589638 7.976239 7.254686 9.561520 8.703713 10.379699 3.930447 3.441293 3.440353 2.182270 2.180618 1.095424 7.603917 8.388786 8.875262 6.252654 10.188469 9.539879 5.849607 9.672994 8.644630 9.982579 10.583354 11.385674 4.356167 4.348687 2.513029 2.511791 0.000000 0.2901538 0.2020993 0.1444755 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= 249 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12609 LenP2D= 39136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1371.36133942245 -1371.32080589130 0.040533531149 -1371.80853315342 -0.487727262119 -1371.89619799626 -0.087664842841 -1372.00860704559 -0.112409049331 -1372.01921039821 -0.010603352620 -1372.02119411736 -0.001983719149 -1372.02150664230 -0.000312524939 -1372.02153643563 -0.000029793334 -1372.02153880633 -0.000002370702 -1372.02123131929 0.000307487043 -1372.02123186994 -0.000000550654 -1372.02123170924 0.000000160702 -1372.02123219408 -0.000000484841 -1372.02123221062 -0.000000016541 -1372.02123221219 -0.000000001567 -1372.02123221232 -0.000000000129 -1372.02123221234 -0.000000000017 -1372.02123221237 -0.000000000031 -1372.02123221 19 1.368334997680e+03 -7.240052097345e+03 2.488410635545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41379163e-01 1.12564320e+00 -1.58023050e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 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 1 1 1 1 -0.012508217 0.039953511 -0.111283468 0.012843566 0.006353893 -0.010619998 -0.006804823 0.005508174 0.010806488 -0.075257575 0.075137094 0.149705953 0.070028171 -0.167252205 0.013597536 -0.035753706 -0.003835458 -0.033610549 0.005160121 -0.005994811 -0.018388096 0.033443302 0.050880329 -0.011426134 -0.004868879 -0.007444255 -0.008102073 -0.005299233 -0.008244854 0.001669144 -0.008685305 -0.001036359 0.010502205 -0.014153739 0.002923636 0.019213415 0.011502851 -0.005926681 -0.016957429 0.001186484 -0.005582324 0.010163015 0.004121217 0.007213719 -0.000393961 0.002581122 -0.005867213 0.001136192 0.009507769 -0.006449786 0.003618288 0.003780247 0.003079448 0.007316444 0.003182217 -0.002676501 0.002588419 -0.001994670 0.008863529 0.003167814 -0.006723445 -0.001770436 -0.008449673 -0.006147387 0.007879665 -0.003045558 0.001436787 0.000623982 0.003394679 0.002724410 0.001892854 0.003398275 0.000807616 -0.001351900 -0.002858825 0.002059611 -0.001758548 -0.002411544 0.000853156 0.001239593 -0.001804421 0.002265174 0.003576125 -0.006805415 0.008477599 0.001609901 0.007680432 0.002090194 0.007095901 -0.000246003 0.003882374 0.006115418 0.001373429 -0.005909977 -0.002209115 -0.001089907 0.002767254 0.002594142 -0.006760342 0.003478432 -0.003763262 0.002085404 0.000135050 -0.001169188 -0.000138989 0.002247603 -0.006366827 -0.003575430 -0.000491751 0.002881087 0.002178669 -0.002052626 -0.000892373 -0.003476496 -0.003910993 0.004170095 -0.002151493 0.167252205 0.027889181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1372.10043617661 -1372.10045710206 -0.000020925446 -1372.10044440886 0.000012693198 -1372.10045757997 -0.000013171110 -1372.10045825753 -0.000000677564 -1372.10045827053 -0.000000012996 -1372.10045828663 -0.000000016105 -1372.10045828732 -0.000000000682 -1372.10045828733 -0.000000000010 -1372.10045828737 -0.000000000048 -1372.10045829 10 1.366349952048e+03 -7.106568883709e+03 2.423606211351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.288072 -18.831753 -18.828441 -18.768334 -18.766853 -14.037454 -10.034311 -9.994362 -9.991630 -9.964482 -9.957083 -9.949838 -9.940397 -9.935102 -9.923572 -9.922068 -9.921549 -9.921026 -9.920162 -9.902458 -9.889303 -9.877446 -7.879730 -5.899826 -5.897861 -5.896492 -1.048837 -0.968966 -0.965445 -0.878482 -0.847045 -0.818804 -0.775000 -0.740616 -0.724951 -0.693494 -0.690956 -0.674166 -0.655222 -0.635704 -0.602330 -0.581734 -0.566873 -0.564714 -0.547295 -0.524442 -0.495446 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0.91517 1.03825 0.93844 0.91063 0.32451 0.13407 0.40252 1.17442 0.81386 0.75690 0.40235 0.83629 0.89716 0.83410 -0.18872 -0.08067 -0.09513 1.17441 0.81376 0.73576 0.70328 0.83342 0.83372 0.90318 0.12651 0.07859 0.14321 1.17425 0.81413 0.72061 0.70280 0.93139 0.86175 0.88681 0.20926 0.09325 0.16157 1.17430 0.81405 0.74501 0.56708 0.88741 0.87466 0.87940 0.21428 0.12296 0.23589 1.17429 0.81403 0.74558 0.57052 0.89530 0.86468 0.88237 0.15168 0.02651 0.22083 1.17440 0.81389 0.77476 0.31315 0.82410 0.83365 0.90184 0.09148 -0.00878 0.10102 1.17436 0.81393 0.76894 0.33366 0.92320 0.79439 0.85262 0.04984 -0.00853 0.09599 1.17431 0.81426 0.72607 0.61617 0.88456 0.85512 0.90834 0.13789 0.06751 0.17002 1.17463 0.81397 0.77834 0.62347 0.78742 0.89743 0.80545 0.09928 0.10774 0.11654 1.17426 0.81437 0.72557 0.68460 0.92206 0.88313 0.89651 0.24042 0.16474 0.18775 1.17440 0.81408 0.76493 0.34829 0.87669 0.87138 0.82029 -0.07453 -0.07008 0.14210 1.17441 0.81405 0.75889 0.53244 0.94017 0.89318 0.77025 0.17058 0.03965 0.20773 1.17441 0.81407 0.75600 0.54085 0.90435 0.92043 0.77889 0.05261 0.18365 0.21818 1.17442 0.81416 0.75695 0.52096 0.90609 0.92047 0.77789 -0.03148 0.14151 0.22641 1.17442 0.81416 0.75843 0.51571 0.93432 0.89285 0.77608 0.13891 -0.01983 0.21121 1.17444 0.81417 0.75822 0.53281 0.91797 0.91016 0.76770 0.06037 0.09563 0.20190 0.50913 0.22757 0.51313 0.28320 0.50961 0.21886 0.49854 0.17463 0.51520 0.28687 0.51015 0.23797 0.49351 0.21693 0.51350 0.24487 0.51394 0.23969 0.51014 0.26346 0.51108 0.28711 0.51088 0.26666 0.51209 0.23185 0.51305 0.25194 0.51535 0.25182 0.51491 0.25277 0.51513 0.25090 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 34 35 36 37 38 39 S O O 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 H H H H 0.880522 -0.257945 -0.253527 -0.518023 -0.527378 -0.524948 0.649438 -0.345852 -0.555815 -0.515039 -0.345788 0.180485 0.201603 -0.354250 -0.204271 -0.693415 0.332448 -0.301359 -0.343417 -0.207387 -0.196272 -0.233367 0.263300 0.203664 0.271526 0.326830 0.197929 0.251875 0.289558 0.241632 0.246372 0.226401 0.201816 0.222459 0.256054 0.235017 0.232827 0.232327 0.233971 0.00000 2.44320130e-01 1.57791609e+00 -1.15607273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6210 4.0107 -2.9384 5.0105 -116.2601 -130.8863 -146.1792 5.6371 6.1885 7.5208 14.8485 0.2222 -15.0707 5.6371 6.1885 7.5208 -62.0200 151.1746 -13.6105 14.6036 38.6283 5.0652 38.7616 41.5096 -11.4411 26.7992 -5068.2966 -3448.0686 -1276.8694 -56.8332 -172.4479 131.4457 -154.2780 -241.8354 -235.1731 -1322.3949 -1176.7072 -837.5480 -33.5068 40.7828 -24.9713 0 -1372.1004583 4.878E-9 2.106E-5 11.0394835,0.165192,-11.2046755,4.1910341,4.6010132,5.5915675 C01 [X(C16H17N1O4S1)] 0.2443201 1.5779161 -1.1560727 @ -0.000026286 -0.000114477 -0.000077739 0.000012382 0.000030982 -0.000014579 -0.000001287 0.000043203 0.000010227 -0.000016099 0.000019401 0.000008088 -0.000022178 0.000013869 0.000011347 0.000057972 0.000009414 0.000068222 0.000026472 0.000018834 -0.000010244 0.000006907 0.000052134 0.000005141 -0.000007789 0.000005821 0.000001596 -0.000016143 -0.000025087 -0.000008439 -0.000033737 -0.000007928 -0.000010857 -0.000011973 -0.000003869 0.000013239 0.000023393 -0.000027226 -0.000013974 -0.000006028 0.000015990 -0.000003878 -0.000028102 -0.000007610 0.000014267 0.000001653 -0.000004860 -0.000006575 -0.000030906 0.000027890 0.000038581 0.000021552 0.000011010 -0.000009051 0.000025652 -0.000027471 -0.000003601 -0.000031302 0.000011125 0.000001433 -0.000009726 -0.000000539 -0.000014592 0.000016687 0.000003150 0.000008644 0.000013107 -0.000005614 0.000001372 0.000006446 -0.000000305 0.000002291 0.000003820 0.000002830 0.000005297 0.000003380 -0.000008970 0.000007495 0.000004510 -0.000003843 0.000003623 0.000009050 0.000000699 -0.000000965 0.000000775 -0.000001028 -0.000024003 0.000001590 -0.000015104 0.000011524 -0.000001151 -0.000008233 0.000010652 0.000006407 -0.000000978 -0.000007209 0.000002003 0.000009588 0.000001979 -0.000001003 0.000001243 -0.000002102 0.000003180 -0.000010092 -0.000006507 0.000000778 0.000006509 -0.000009004 0.000006452 -0.000005244 0.000002092 -0.000001156 0.000004053 0.000000035 -0.000009303 -0.000009267 -0.000003826 302.24049999999977 AuxInfo=1/0/N:16,14,22,20,21,9,18,19,10,11,15,7,17,12,13,8,6,4,5,2,3,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39SOOO1O1NC3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1s7;s7;s7;s8;s2s10;s3s11s12;s9;s2s3;s14;s6;s17;s17;s18;s19;s20s21;s9;s9;s10;s11;s14;s14;s6;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000236070 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.24049999999977 0 1 AuxInfo=1/0/N:16,14,22,20,21,9,18,19,10,11,15,7,17,12,13,8,6,4,5,2,3,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39SOOO1O1NC3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1s7;s7;s7;s8;s2s10;s3s11s12;s9;s2s3;s14;s6;s17;s17;s18;s19;s20s21;s9;s9;s10;s11;s14;s14;s6;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9505.inp" -scrdir="/scratch/" chk=000236070-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236070 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 32 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000287 0.000075 0.072964 0.027359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.5121879891 262 608 262 84 84 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 39 39 39 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 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:16,14,22,20,21,9,18,19,10,11,15,7,17,12,13,8,6,4,5,2,3,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39SOOO1O1NC3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1s7;s7;s7;s8;s2s10;s3s11s12;s9;s2s3;s14;s6;s17;s17;s18;s19;s20s21;s9;s9;s10;s11;s14;s14;s6;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013836 0.000000 5.297668 2.400861 0.000000 1.633115 6.543992 5.218634 0.000000 1.630383 6.870141 6.467851 2.820797 0.000000 2.016089 6.810299 6.351257 3.029952 2.864513 0.000000 2.888321 3.778858 4.238789 4.150353 3.409022 3.563292 0.000000 1.888669 4.134643 3.739986 2.825341 2.927574 3.040084 1.416271 0.000000 3.279869 5.051386 5.755249 4.837456 3.195695 3.523182 1.520700 2.601840 0.000000 4.193083 2.514135 3.649212 5.236469 4.777435 4.840754 1.429949 2.421227 2.539065 0.000000 2.774890 3.634987 2.522799 2.924804 4.022285 4.005289 2.521103 1.419188 3.928570 2.883277 0.000000 4.622898 1.410673 2.324564 5.268572 5.478437 5.466335 2.431916 2.736794 3.815104 1.394605 2.446061 0.000000 4.070972 2.319005 1.415686 4.307164 5.177813 5.129262 2.839580 2.374554 4.359508 2.459078 1.390796 1.413508 0.000000 3.956699 5.694313 6.479993 5.449402 3.269091 4.632321 2.557492 3.490679 1.556075 3.334542 4.734802 4.553736 5.130653 0.000000 6.370417 1.492587 1.486625 6.529113 7.386183 7.337269 4.688298 4.614153 6.115267 3.674991 3.670295 2.308258 2.305193 6.747583 0.000000 4.978513 7.082353 7.989420 6.535545 3.999779 5.269461 3.921468 4.856320 2.563053 4.689838 6.180181 5.992647 6.626510 1.542355 8.218711 0.000000 2.899285 7.013503 6.287754 3.293437 4.111704 1.426920 4.356804 3.653258 4.627444 5.420470 4.205848 5.783650 5.269352 5.885838 7.363584 6.608682 0.000000 3.614050 6.206210 5.590985 4.006528 4.991195 2.442375 4.191229 3.635723 4.716408 4.933126 3.944709 5.138276 4.705220 6.151254 6.550695 7.003482 1.423655 0.000000 3.782998 8.264793 7.273130 3.697437 4.887106 2.500218 5.706238 4.858357 5.953640 6.790953 5.244964 7.058877 6.384141 7.110834 8.464449 7.753554 1.424256 2.460389 0.000000 4.845393 6.851081 6.032524 4.899004 6.297783 3.737702 5.438102 4.820236 6.072551 5.991319 4.817501 5.972267 5.429816 7.526798 7.004656 8.395791 2.453021 1.408358 2.830426 0.000000 4.983319 8.763928 7.629210 4.668811 6.223924 3.777111 6.678395 5.806035 7.075163 7.596342 5.941255 7.692269 6.945084 8.330002 8.828804 9.028478 2.455417 2.832722 1.409830 2.451899 0.000000 5.424360 8.131703 7.065282 5.190499 6.829942 4.260609 6.567874 5.790850 7.129284 7.254174 5.756204 7.217928 6.525580 8.514226 8.162934 9.315703 2.835025 2.449934 2.448705 1.416817 1.415535 0.000000 2.816529 5.887759 6.292569 4.440101 2.678570 2.651576 2.173705 2.775011 1.103821 3.422993 4.181006 4.579633 4.883555 2.181527 6.840759 2.780699 3.887015 4.227570 5.134270 5.626060 6.333474 6.543178 0.000000 4.250992 5.091994 6.160395 5.792322 4.251428 4.127555 2.149676 3.416111 1.107813 2.668944 4.629146 4.034757 4.830731 2.180044 6.321299 2.778219 5.095303 4.977507 6.464998 6.259857 7.492099 7.409084 1.777608 0.000000 5.077164 2.822028 4.495399 6.245494 5.463105 5.540065 2.191653 3.422350 2.734966 1.093411 3.976565 2.172203 3.451243 3.362768 4.212477 4.513595 6.183728 5.660037 7.590239 6.711613 8.402708 8.022962 3.741216 2.475305 0.000000 2.843076 4.513119 2.876443 2.360405 4.208035 4.158580 3.498102 2.192626 4.794263 3.976101 1.093344 3.457257 2.194342 5.551762 4.251002 6.953706 4.165088 4.051439 4.949572 4.755735 5.557414 5.469393 4.872635 5.568108 5.069476 0.000000 4.698841 5.183159 6.253868 6.081335 4.159900 5.520002 2.778762 3.853536 2.189735 3.072433 4.895678 4.231953 5.007349 1.108358 6.302261 2.186568 6.678139 6.772680 7.956794 8.096622 9.111309 9.175859 3.095065 2.533859 2.894850 5.801998 0.000000 3.445861 5.974017 6.390507 4.805482 2.518932 4.506927 2.793720 3.295305 2.175356 3.748302 4.475513 4.759410 5.062888 1.104968 6.831530 2.178690 5.793824 6.229142 6.903843 7.604886 8.170703 8.478825 2.514913 3.084045 4.033415 5.139001 1.784979 0.000000 2.394279 7.747173 7.253198 3.293970 2.753041 1.041852 4.330440 3.820644 4.051026 5.685855 4.823691 6.375443 6.021863 4.925031 8.271207 5.342128 2.061016 3.322399 2.612014 4.497697 4.003333 4.770779 3.047785 4.702374 6.345083 4.879615 5.916530 4.691421 0.000000 6.882818 2.123762 2.124694 6.988590 7.754328 8.060681 5.244859 5.174499 6.629598 4.235710 4.233369 2.952434 2.950777 7.034724 1.105217 8.519466 8.191030 7.486213 9.275092 7.997249 9.702122 9.113995 7.417317 6.899266 4.708697 4.750448 6.480141 7.040662 8.941241 0.000000 7.137533 2.122096 2.119287 7.239773 8.262960 7.912983 5.474096 5.403905 6.883915 4.425760 4.426549 3.106163 3.106267 7.644391 1.100609 9.078701 7.774836 6.807844 8.832886 7.064618 9.039533 8.223745 7.571001 6.983580 4.875806 4.926007 7.218473 7.795117 8.890069 1.842610 0.000000 4.701285 7.724896 8.404169 6.257114 3.604969 4.758062 4.245545 4.972678 2.826724 5.248935 6.362392 6.530069 7.003054 2.192023 8.792543 1.105580 6.140884 6.716436 7.167225 8.111025 8.484999 8.904414 2.591218 3.149355 5.214915 7.023563 3.107334 2.522563 4.649406 9.162260 9.633328 0.000000 5.685219 7.140586 8.313099 7.288840 4.900201 5.709338 4.235942 5.363073 2.825768 4.793068 6.673176 6.164453 6.973155 2.203361 8.401095 1.107026 6.962666 7.203392 8.168224 8.553224 9.374856 9.550108 3.136818 2.584966 4.394123 7.531748 2.563938 3.109302 5.865403 8.758031 9.182509 1.789661 0.000000 5.695970 7.686471 8.611153 7.166209 4.531899 6.197336 4.744279 5.617845 3.528604 5.422278 6.874096 6.660169 7.291688 2.195832 8.792977 1.105125 7.568358 8.018788 8.665391 9.418397 9.973503 10.313382 3.799816 3.792259 5.212997 7.617275 2.526055 2.533589 6.193030 8.971389 9.708015 1.785273 1.788081 0.000000 3.575846 5.314676 5.045991 4.265975 4.874056 2.635146 3.377071 3.105211 3.957744 3.973123 3.519410 4.265234 4.069613 5.457287 5.831247 6.365532 2.173418 1.094896 3.445080 2.186568 3.927111 3.449659 3.661346 4.098309 4.629950 3.913222 5.974159 5.671275 3.639142 6.781871 6.111966 6.220761 6.477875 7.396343 0.000000 3.864533 8.981124 7.957542 3.714380 4.684725 2.745960 6.156052 5.281649 6.254775 7.364163 5.768432 7.708274 7.014411 7.238575 9.187769 7.768225 2.185370 3.452968 1.096938 3.927127 2.179806 3.444454 5.345440 6.861148 8.164231 5.413519 8.160867 6.919374 2.433734 9.926936 9.640527 7.075322 8.277055 8.604155 4.347057 0.000000 5.598112 6.556651 5.857999 5.683756 7.077208 4.611847 5.721782 5.235328 6.461839 6.022020 5.084975 5.874454 5.425433 7.958656 6.681600 8.879089 3.444802 2.171180 3.925794 1.095370 3.444407 2.181392 6.166334 6.519490 6.671681 5.118401 8.411781 8.130168 5.452415 7.728794 6.583720 8.700653 8.943504 9.915379 2.519555 5.022476 0.000000 5.804540 9.792910 8.538617 5.321762 6.956796 4.667750 7.704548 6.777596 8.070063 8.654968 6.872093 8.725604 7.913003 9.268516 9.786620 9.919221 3.447245 3.928026 2.173085 3.444895 1.095306 2.180732 7.282064 8.518829 9.477491 6.385387 10.084328 9.049119 4.719207 10.636713 9.983347 9.312232 10.302105 10.834969 5.022392 2.507749 4.350055 0.000000 6.469959 8.774182 7.632645 6.122365 7.902821 5.355859 7.535261 6.756465 8.154458 8.118731 6.589637 7.976238 7.254685 9.561519 8.703712 10.379699 3.930446 3.441293 3.440353 2.182270 2.180618 1.095424 7.603917 8.388785 8.875262 6.252654 10.188469 9.539878 5.849606 9.672993 8.644630 9.982578 10.583354 11.385673 4.356167 4.348687 2.513029 2.511791 0.000000 C16H17NO4S 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 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:16,14,22,20,21,9,18,19,10,11,15,7,17,12,13,8,6,4,5,2,3,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:39SOOO1O1NC3C3CC3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s1s7;s7;s7;s8;s2s10;s3s11s12;s9;s2s3;s14;s6;s17;s17;s18;s19;s20s21;s9;s9;s10;s11;s14;s14;s6;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2901538 0.2020993 0.1444755 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= 14535 NPrTT= 73665 LenC2= 12609 LenP2D= 39136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1371.40380380585 -1371.58801984566 -0.184216039811 -1370.97913179371 0.608888051954 -1371.34967023030 -0.370538436588 -1372.00156382655 -0.651893596249 -1371.95159118204 0.049972644501 -1371.95343417119 -0.001842989148 -1372.09921869705 -0.145784525858 -1372.09946395697 -0.000245259916 -1372.10025860122 -0.000794644251 -1372.10029398553 -0.000035384315 -1372.10030088816 -0.000006902626 -1372.10041213967 -0.000111251512 -1372.10040870504 0.000003434628 -1372.10041280608 -0.000004101034 -1372.10041272520 0.000000080875 -1372.10041289839 -0.000000173185 -1372.10041294846 -0.000000050076 -1372.10041295148 -0.000000003013 -1372.10041295162 -0.000000000145 -1372.10041295161 0.000000000014 -1372.10041295165 -0.000000000048 -1372.10041295 22 1.366350184547e+03 -7.106568949853e+03 2.423606164366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629053. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.07D+02 1.57D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.86D+02 2.49D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.27D+00 2.10D-01. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D-03 3.07D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.53D-07 2.67D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.46D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.55D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 577 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.627 -6.774 258.416 6.246 11.615 165.019 511.950 -36.563 555.046 27.306 36.256 399.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4029.400S 2017-12-16T17:12:35.000+01:00 -88.28807 -18.83176 -18.82845 -18.76832 -18.76685 -14.03745 -10.03431 -9.99437 -9.99162 -9.96448 -9.95709 -9.94984 -9.94039 -9.93511 -9.92358 -9.92207 -9.92155 -9.92103 -9.92016 -9.90245 -9.88931 -9.87745 -7.87972 -5.89982 -5.89786 -5.89649 -1.04884 -0.96896 -0.96545 -0.87848 -0.84704 -0.81880 -0.77500 -0.74062 -0.72495 -0.69350 -0.69096 -0.67417 -0.65522 -0.63570 -0.60233 -0.58174 -0.56687 -0.56472 -0.54730 -0.52444 -0.49545 -0.48792 -0.48085 -0.47819 -0.46022 -0.44829 -0.44209 -0.42772 -0.42117 -0.41464 -0.40609 -0.40059 -0.39508 -0.38946 -0.38643 -0.38342 -0.37855 -0.35919 -0.34275 -0.34170 -0.33974 -0.33392 -0.32978 -0.32872 -0.31906 -0.31130 -0.29950 -0.28662 -0.28322 -0.27126 -0.26275 -0.25083 -0.24379 -0.24308 -0.23949 -0.23524 -0.20971 -0.20554 -0.11928 -0.07546 -0.05946 -0.05026 -0.04076 -0.01888 -0.00440 0.01209 0.01580 0.03600 0.05977 0.06641 0.07799 0.08632 0.09052 0.09612 0.09866 0.10808 0.12037 0.12111 0.12938 0.13122 0.13524 0.14634 0.14968 0.15480 0.16363 0.16540 0.17507 0.18163 0.18589 0.18976 0.19530 0.19830 0.20829 0.21377 0.21969 0.22220 0.22951 0.23920 0.24046 0.24962 0.25622 0.26049 0.26553 0.27283 0.27560 0.28472 0.29102 0.30062 0.30423 0.31499 0.31933 0.32357 0.33183 0.33650 0.33960 0.34380 0.35143 0.35526 0.36220 0.36554 0.37082 0.37600 0.38142 0.38712 0.38831 0.39587 0.39873 0.39941 0.40826 0.41071 0.42883 0.43294 0.44214 0.44727 0.45746 0.46353 0.46995 0.47406 0.48415 0.50485 0.51354 0.52410 0.54346 0.55259 0.56575 0.57831 0.59578 0.60166 0.60214 0.60960 0.61945 0.62452 0.63191 0.64209 0.66103 0.68115 0.69696 0.70045 0.71325 0.73067 0.74905 0.76165 0.76573 0.77477 0.78923 0.79651 0.80577 0.82539 0.83372 0.84600 0.86305 0.87525 0.89021 0.89755 0.90224 0.92302 0.94786 0.95339 0.96890 0.97793 0.98647 1.00801 1.02062 1.03194 1.04405 1.06033 1.06858 1.08000 1.08711 1.09509 1.11385 1.12594 1.14116 1.15578 1.16812 1.18689 1.20946 1.23966 1.25245 1.27639 1.31224 1.32619 1.36798 1.39802 1.43736 1.46969 1.48939 1.62052 1.74017 1.75201 5.08485 5.10829 5.16272 7.44120 22.26798 22.27292 22.44077 22.50406 22.52427 22.54294 22.54969 22.56619 22.61958 22.65014 22.65450 22.67024 22.67651 22.68857 22.75644 22.76936 31.50242 41.43098 41.45030 41.51422 41.53059 191.68944 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 34 35 36 37 38 39 S O O 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 H H H H 0.880253 -0.257879 -0.253511 -0.518004 -0.527393 -0.524929 0.649313 -0.345689 -0.555728 -0.514956 -0.345442 0.180263 0.201787 -0.354364 -0.204407 -0.693329 0.332436 -0.301298 -0.343493 -0.207434 -0.196251 -0.233389 0.263280 0.203640 0.271495 0.326721 0.197957 0.251860 0.289564 0.241656 0.246403 0.226390 0.201801 0.222450 0.256039 0.235041 0.232835 0.232327 0.233985 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 21 22 S O O O O N C C C C C C C C C C C C C C C C 0.880253 -0.257879 -0.253511 -0.518004 -0.527393 -0.235366 0.649313 -0.345689 -0.088808 -0.243462 -0.018721 0.180263 0.201787 0.095454 0.283652 -0.042688 0.332436 -0.045259 -0.108451 0.025401 0.036075 0.000596 0.00000 -3.33344599e-01 -1.30861359e+00 -1.43628342e+00 2.82627397e+02 -6.77387351e+00 2.58415570e+02 6.24576233e+00 1.16151646e+01 1.65018523e+02 -9.0239 -5.2282 0.0008 0.0014 0.0015 2.8684 6.7581 23.7522 36.5030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6978 23.7044 36.4444 48.8110 65.3058 74.0208 80.1515 93.1374 102.7101 135.2058 154.5776 170.2204 182.0907 199.7280 228.8534 232.1976 262.2476 274.4098 293.7828 310.3461 334.3780 360.4235 384.5291 394.8762 405.6686 424.5939 455.0109 489.1939 508.2861 532.3480 563.1488 611.6343 647.1494 666.6070 679.5117 688.9089 719.7657 745.2858 751.2150 772.9333 790.6477 802.0346 815.1234 832.7907 837.8798 870.0512 872.7268 891.9143 896.2187 900.2453 920.3717 933.1101 936.6549 973.4721 975.3233 986.2836 996.4370 1020.1920 1050.1038 1064.8324 1070.1823 1078.0411 1081.7642 1092.1097 1124.7972 1158.8504 1171.4433 1176.5843 1207.6428 1211.5111 1229.9486 1237.7668 1251.2300 1276.6841 1289.3361 1327.1256 1336.7316 1359.6205 1378.4210 1386.7530 1390.0568 1425.1682 1444.4867 1460.7800 1468.7989 1471.6626 1475.3209 1480.4072 1486.2093 1491.3634 1582.4819 1599.2063 1601.8900 1619.1066 2973.5326 2982.3045 2990.3034 3013.3018 3043.6366 3064.4023 3075.7142 3081.1187 3114.6555 3127.3690 3134.6620 3147.4501 3160.0728 3168.1797 3171.7925 3172.2553 3328.2650 5.1838 5.2308 4.4433 3.3103 4.4911 5.4835 3.4158 1.9927 2.8754 6.6962 6.1681 10.7855 7.7881 6.6746 5.0432 1.4151 3.8024 6.1149 3.4330 3.5621 6.2699 7.3592 9.0020 3.6319 3.3413 3.9205 4.6489 4.7787 3.9813 5.1945 5.1006 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