Gaussian 09 GINC-KIMIK2076 CBGUSER 000195150 EM64L-G09RevD.01 2-Nov-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 248.17169999999987 0 1 AuxInfo=1/0/N:11,12,13,16,17,14,9,10,15,8,7,2,3,4,5,6,1/E:(1,2,3)(14,15,16)/CRV:9.3,11.4,13.1,14.1,15.1,16.1/rA:37SOO1O1O1O1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s2s9;s7;s7;s7;s10;s3s8s14;s8;s1s16;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s8;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26424.inp" -scrdir="/scratch/" chk=000195150.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195150 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 32 16 16 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 (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 1 1 1 1 2 2 3 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 4 5 6 17 10 32 15 9 11 12 13 15 16 33 10 18 19 14 20 21 22 23 24 25 26 27 28 29 15 30 31 17 34 35 36 37 1.5129 1.4548 1.5016 1.7873 1.4292 0.9792 1.2265 1.5174 1.5149 1.5127 1.5083 1.3914 1.4915 1.0386 1.54 1.1646 1.1102 1.5341 1.1212 1.1065 1.1017 1.1036 1.0971 1.1416 1.0979 1.1354 1.0965 1.1068 1.5227 1.1112 1.1098 1.5238 1.1189 1.1152 1.1084 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 10 9 9 9 11 11 12 15 15 16 7 7 7 10 10 18 2 2 2 9 9 14 7 7 7 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 10 10 10 15 15 30 3 3 8 8 8 8 17 17 34 1 1 1 16 16 36 1 1 1 1 1 1 2 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 17 6 17 17 32 11 12 13 12 13 13 16 33 33 10 18 19 18 19 19 9 14 20 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 8 14 14 17 34 35 34 35 35 16 36 37 36 37 37 115.069 106.2218 105.6145 114.8928 106.8845 107.563 111.9573 109.7169 108.8404 110.9258 109.1173 109.8247 108.3768 119.0964 117.4257 114.2864 114.1809 108.8723 110.0017 110.5242 109.8949 102.7549 108.9872 110.9861 101.9294 111.8876 112.7939 109.8382 111.3222 111.5253 111.2076 107.793 106.6596 108.1213 112.5947 109.1428 112.0788 107.3664 109.4478 105.8825 109.5705 112.3468 113.1227 106.6111 105.4879 109.2772 108.5711 109.8672 111.0763 109.2422 112.115 105.9286 122.6553 121.4102 115.9085 111.9683 109.7079 107.5055 110.8546 110.0596 106.5456 113.6619 109.6215 109.2126 109.4258 110.7253 103.7249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 32 32 32 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 11 11 11 12 12 12 16 16 33 33 15 15 15 33 33 33 7 7 7 18 18 18 19 19 19 2 2 2 9 9 9 20 20 20 10 10 30 30 31 31 8 8 8 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 36 37 16 36 37 16 36 37 9 14 20 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 14 3 14 17 34 35 17 34 35 2 14 20 2 14 20 2 14 20 15 30 31 15 30 31 15 30 31 3 8 3 8 3 8 1 36 37 1 36 37 1 36 37 51.604 174.4042 -72.5803 174.601 -62.5988 50.4167 -61.5187 61.2815 174.297 -73.7874 49.8702 166.777 62.2662 -173.7023 -61.8183 -178.401 -54.3695 57.5145 -59.2503 64.7812 176.6652 -58.2818 -178.7182 60.5059 -177.4446 62.119 -58.6569 63.8931 -56.5433 -177.3192 -49.6721 69.45 -173.5875 70.034 -170.8439 -53.8814 -170.4033 -51.2812 65.6813 -65.7542 175.9399 51.6307 172.7925 54.4866 -69.8226 53.6748 -64.6311 171.0597 19.7563 -162.0769 164.7495 -17.0838 124.1047 0.5832 -114.895 -21.9337 -145.4552 99.0665 -107.163 129.7164 5.2767 129.6962 6.5756 -117.8641 16.9787 -106.1419 129.4184 169.1033 49.6924 -67.1789 -68.9151 171.6739 54.8026 57.1564 -62.2546 -179.1259 -49.74 132.0685 70.0617 -108.1298 -172.8342 8.9742 -47.9348 -170.8425 75.4275 74.9391 -47.9686 -161.6986 -167.4458 69.6465 -44.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 9975 LenP2D= 32138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00211 0.00242 0.00268 0.00473 0.00515 0.00584 0.00797 0.01276 0.01433 0.01514 0.02381 0.03318 0.03820 0.03996 0.04087 0.04437 0.04658 0.04742 0.04784 0.05263 0.05411 0.05454 0.05632 0.05736 0.05757 0.05794 0.05825 0.05886 0.05943 0.06629 0.06868 0.07572 0.07962 0.08271 0.08596 0.08791 0.09123 0.10184 0.10948 0.12114 0.12474 0.12915 0.14214 0.14668 0.14906 0.15529 0.15814 0.15961 0.15995 0.16006 0.16036 0.16050 0.16126 0.16164 0.16464 0.16865 0.18489 0.21750 0.22120 0.23114 0.23225 0.24777 0.24993 0.25133 0.26571 0.27045 0.28103 0.28735 0.29401 0.29740 0.29830 0.30136 0.30658 0.30812 0.31244 0.31437 0.31632 0.31845 0.32067 0.32504 0.32594 0.32702 0.32764 0.32858 0.32899 0.33100 0.33283 0.33498 0.33801 0.34008 0.34089 0.34418 0.36289 0.39072 0.41292 0.46547 0.47550 0.51083 0.51872 0.74502 0.80279 0.84904 0.93733 3.10609 RFO step: Lambda=-1.08959145D-06. 1 2 3 0.00157242 0.00000200 0.00000000 0.00000091 0.00000033 0.00000033 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 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 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 3.17842 3.06806 3.15941 3.68861 2.79247 1.87347 2.41150 2.92469 2.87306 2.89524 2.89611 2.58989 2.79078 1.97787 2.91652 2.08680 2.08786 2.92863 2.08503 2.07536 2.08229 2.07910 2.08134 2.09173 2.08254 2.08683 2.08211 2.07818 2.91331 2.08662 2.09160 2.89294 2.08975 2.09406 2.07892 2.08200 2.01980 1.91380 1.77372 2.01622 1.88553 1.82772 1.90447 1.94965 1.87451 1.90998 1.91826 1.93175 1.87742 2.10810 2.06855 2.00291 2.00094 1.82631 1.85881 1.97184 1.91800 1.88009 1.94055 1.96627 1.80699 1.93376 1.95618 1.85527 1.91683 1.89231 1.90267 1.93067 1.89464 1.92661 1.89848 1.86873 1.89449 1.94173 1.92298 1.93568 1.86889 1.88717 1.91731 1.93870 1.92829 1.92226 1.89050 1.88030 1.93962 1.89729 1.95158 1.90278 2.16703 2.10337 2.01000 1.93273 1.89663 1.93295 1.93274 1.89992 1.86800 1.92439 1.83754 1.78450 1.96387 1.99572 1.94258 1.19160 -2.96911 -0.93752 -2.95860 -0.83613 1.19546 -0.80064 1.32184 -2.92976 -1.34805 0.83466 2.83152 0.93192 3.10166 -1.19320 3.03656 -1.07688 0.91144 -1.21353 0.95621 2.94453 -1.03068 3.14112 1.04310 -3.10958 1.06222 -1.03580 1.10233 -1.00906 -3.10708 -1.05827 1.04178 3.13243 1.06611 -3.11703 -1.02638 -3.11266 -1.01261 1.07804 -1.03428 -3.12462 1.06029 3.09287 1.00252 -1.09575 0.99698 -1.09337 3.09154 0.19381 -2.86772 2.83738 -0.22415 2.66866 0.54213 -1.50503 0.00756 -2.11898 2.11704 -1.49899 2.58337 0.51414 2.69374 0.49292 -1.57631 0.59352 -1.60730 2.60665 2.84223 0.79280 -1.29059 -1.25455 2.97921 0.89582 0.87486 -1.17457 3.02522 -1.07179 1.99291 0.96671 -2.25177 3.06827 -0.15021 -0.88088 -2.92654 1.11802 1.22433 -0.82133 -3.05996 -3.00983 1.22769 -1.01093 0.00009 0.00005 0.00005 -0.00006 0.00004 -0.00002 0.00007 -0.00017 0.00000 0.00014 -0.00002 0.00018 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00021 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00001 0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00012 0.00003 -0.00008 0.00002 -0.00003 -0.00010 0.00002 0.00002 0.00007 0.00001 -0.00003 -0.00010 0.00005 0.00002 -0.00026 0.00013 0.00007 0.00005 0.00005 -0.00002 0.00002 0.00014 -0.00006 -0.00017 0.00004 0.00004 -0.00006 0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00027 0.00008 0.00005 0.00009 0.00009 -0.00004 -0.00001 -0.00008 0.00009 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00000 -0.00003 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00006 0.00001 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00004 0.00005 0.00006 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00008 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 0.00006 -0.00001 0.00003 0.00004 -0.00003 0.00001 0.00000 -0.00007 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 0.00000 0.00002 0.00000 0.00004 0.00005 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00019 -0.00003 0.00027 -0.00036 -0.00003 0.00011 -0.00001 -0.00009 0.00007 -0.00004 0.00018 0.00015 -0.00007 0.00001 -0.00005 -0.00005 -0.00027 -0.00002 0.00005 0.00001 -0.00004 -0.00002 -0.00001 0.00006 -0.00007 -0.00003 0.00003 0.00014 -0.00001 0.00003 -0.00019 -0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00004 0.00013 0.00000 -0.00013 0.00002 -0.00005 -0.00010 -0.00003 -0.00018 0.00021 -0.00012 0.00024 -0.00027 -0.00015 -0.00001 -0.00031 0.00012 -0.00008 0.00019 0.00003 0.00005 0.00037 0.00040 -0.00002 -0.00044 -0.00014 -0.00016 -0.00019 0.00006 0.00007 -0.00004 0.00000 0.00011 -0.00008 0.00002 0.00001 0.00028 0.00002 -0.00025 0.00006 -0.00003 -0.00015 0.00030 -0.00037 0.00018 -0.00071 0.00012 0.00029 0.00015 0.00017 -0.00001 0.00005 -0.00009 0.00017 -0.00005 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0.00208 0.00175 0.00222 0.00234 0.00202 0.00248 -0.00032 0.00018 0.00014 0.00014 0.00064 0.00060 -0.00014 0.00036 0.00032 -0.00111 -0.00059 0.00022 0.00074 0.00005 0.00011 0.00014 -0.00123 -0.00117 -0.00115 0.00106 0.00099 0.00072 0.00092 0.00085 0.00059 0.00053 0.00046 0.00020 0.00025 -0.00005 0.00008 0.00002 -0.00028 -0.00015 0.00014 -0.00016 -0.00003 -0.00094 -0.00143 -0.00079 -0.00129 -0.00067 -0.00116 0.00072 0.00086 0.00106 0.00096 0.00110 0.00131 0.00051 0.00064 0.00085 0.00021 0.00025 0.00017 -0.00041 0.00025 -0.00001 0.00006 -0.00036 0.00012 0.00030 0.00005 0.00029 0.00004 0.00005 0.00003 0.00001 -0.00002 -0.00052 -0.00003 0.00005 0.00002 0.00001 0.00002 0.00010 -0.00002 -0.00001 0.00000 -0.00004 0.00022 -0.00002 0.00002 0.00004 -0.00005 0.00004 0.00000 0.00003 -0.00005 0.00001 0.00024 0.00014 -0.00045 0.00010 -0.00010 -0.00068 0.00011 0.00001 0.00043 0.00007 0.00008 -0.00017 0.00008 0.00023 -0.00090 0.00057 -0.00004 0.00016 -0.00021 0.00050 0.00006 0.00064 -0.00013 -0.00045 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-0.00041 0.00098 -0.00010 0.00130 0.00088 0.00125 0.00148 0.00092 0.00129 0.00152 0.00056 0.00093 0.00116 3.17862 3.06831 3.15958 3.68820 2.79272 1.87347 2.41156 2.92434 2.87318 2.89554 2.89616 2.59018 2.79083 1.97792 2.91655 2.08682 2.08783 2.92811 2.08500 2.07541 2.08231 2.07911 2.08136 2.09183 2.08252 2.08682 2.08211 2.07813 2.91353 2.08660 2.09162 2.89298 2.08970 2.09410 2.07892 2.08203 2.01975 1.91382 1.77396 2.01636 1.88508 1.82782 1.90437 1.94897 1.87462 1.90999 1.91870 1.93182 1.87750 2.10793 2.06863 2.00314 2.00004 1.82688 1.85877 1.97201 1.91779 1.88059 1.94061 1.96691 1.80686 1.93331 1.95603 1.85533 1.91667 1.89259 1.90252 1.93068 1.89476 1.92649 1.89852 1.86891 1.89450 1.94161 1.92283 1.93574 1.86891 1.88712 1.91729 1.93861 1.92826 1.92242 1.88979 1.88043 1.93971 1.89769 1.95170 1.90275 2.16693 2.10311 2.01045 1.93299 1.89664 1.93318 1.93251 1.89971 1.86791 1.92457 1.83709 1.78496 1.96398 1.99555 1.94245 1.19226 -2.96849 -0.93701 -2.95807 -0.83564 1.19584 -0.80012 1.32231 -2.92939 -1.34802 0.83463 2.83177 0.93045 3.10025 -1.19381 3.03530 -1.07809 0.91103 -1.21463 0.95517 2.94429 -1.02941 -3.14090 1.04432 -3.10831 1.06339 -1.03457 1.10318 -1.00831 -3.10627 -1.05720 1.04283 3.13366 1.06668 -3.11648 -1.02565 -3.11170 -1.01168 1.07915 -1.03546 -3.12568 1.05908 3.09249 1.00226 -1.09616 0.99597 -1.09425 3.09051 0.19396 -2.86902 2.83792 -0.22506 2.66677 0.54033 -1.50686 0.00532 -2.12111 2.11488 -1.49702 2.58480 0.51590 2.69550 0.49413 -1.57477 0.59467 -1.60669 2.60759 2.84305 0.79345 -1.29004 -1.25352 2.98008 0.89658 0.87548 -1.17411 3.02558 -1.07218 1.99392 0.96630 -2.25079 3.06817 -0.14891 -0.88000 -2.92529 1.11950 1.22525 -0.82004 -3.05843 -3.00928 1.22862 -1.00977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000056 0.006010 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334186e-06 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 1 1 1 1 2 2 3 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 4 5 6 17 10 32 15 9 11 12 13 15 16 33 10 18 19 14 20 21 22 23 24 25 26 27 28 29 15 30 31 17 34 35 36 37 1.6819 1.6235 1.6719 1.9519 1.4777 0.9914 1.2761 1.5477 1.5204 1.5321 1.5326 1.3705 1.4768 1.0466 1.5434 1.1043 1.1048 1.5498 1.1033 1.0982 1.1019 1.1002 1.1014 1.1069 1.102 1.1043 1.1018 1.0997 1.5417 1.1042 1.1068 1.5309 1.1058 1.1081 1.1001 1.1017 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 4 5 5 6 10 9 9 9 11 11 12 15 15 16 7 7 7 10 10 18 2 2 2 9 9 14 7 7 7 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 10 10 10 15 15 30 3 3 8 8 8 8 17 17 34 1 1 1 16 16 36 1 1 1 1 1 1 2 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 17 6 17 17 32 11 12 13 12 13 13 16 33 33 10 18 19 18 19 19 9 14 20 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 8 14 14 17 34 35 34 35 35 16 36 37 36 37 37 115.7259 109.6529 101.6265 115.5209 108.0327 104.7207 109.1182 111.7066 107.4017 109.4338 109.9084 110.6813 107.5681 120.7851 118.5191 114.7582 114.6454 104.6399 106.5019 112.9783 109.8932 107.7211 111.1854 112.659 103.5327 110.7962 112.081 106.2994 109.826 108.4211 109.0149 110.6191 108.5551 110.3866 108.775 107.0703 108.5465 111.253 110.1787 110.9062 107.0796 108.1269 109.8537 111.0795 110.483 110.1375 108.3178 107.7333 111.1318 108.7069 111.817 109.021 124.1619 120.5141 115.1643 110.7373 108.6688 110.7496 110.7377 108.8572 107.0282 110.2594 105.283 102.2441 112.5216 114.3462 111.3016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 6 6 6 32 32 32 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 11 11 11 12 12 12 16 16 33 33 15 15 15 33 33 33 7 7 7 18 18 18 19 19 19 2 2 2 9 9 9 20 20 20 10 10 30 30 31 31 8 8 8 34 34 34 35 35 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 36 37 16 36 37 16 36 37 9 14 20 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 14 3 14 17 34 35 17 34 35 2 14 20 2 14 20 2 14 20 15 30 31 15 30 31 15 30 31 3 8 3 8 3 8 1 36 37 1 36 37 1 36 68.2737 -170.1174 -53.7158 -169.5155 -47.9067 68.495 -45.8732 75.7356 -167.8627 -77.2375 47.8225 162.2344 53.3951 177.7119 -68.3656 173.9823 -61.7009 52.2217 -69.53 54.7869 168.7094 -59.0533 -180.0269 59.7652 -178.1657 60.8607 -59.3472 63.1586 -57.8149 -178.0228 -60.6344 59.6896 179.4751 61.0834 -178.5927 -58.8072 -178.3423 -58.0183 61.7672 -59.2597 -179.0278 60.7502 177.2084 57.4403 -62.7817 57.1226 -62.6455 177.1325 11.1045 -164.3084 162.5701 -12.8428 152.9032 31.0618 -86.2321 0.4329 -121.4086 121.2976 -85.886 148.0163 29.4583 154.3399 28.2422 -90.3158 34.006 -92.0917 149.3503 162.8479 45.4241 -73.9454 -71.8803 170.696 51.3265 50.1257 -67.2981 173.3324 -61.4092 114.1854 55.3885 -129.0169 175.7991 -8.6063 -50.4705 -167.6783 64.0579 70.149 -47.0588 -175.3226 -172.4507 70.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 248.17169999999987 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74091 1.22760 0.97414 1.00788 1.17185 0.30659 1.79938 1.79901 1.80030 0.20824 0.20797 0.20764 0.74317 0.73887 0.75410 0.37667 0.35393 0.32895 1.13226 0.85953 0.94019 0.89670 1.15557 1.02088 1.29398 0.42419 0.23182 0.47741 1.13240 0.85928 0.96414 0.84972 1.26668 1.09499 1.06136 0.43903 0.26439 0.34125 1.13246 0.85925 0.93581 1.01632 1.14817 1.05277 1.22013 0.46977 0.37306 0.50363 1.13252 0.85908 0.95467 1.00833 1.20159 1.22919 0.98318 0.46168 0.45350 0.29725 1.13246 0.85927 0.93569 1.02283 1.11449 1.09256 1.21701 0.43382 0.38670 0.51289 1.15942 0.83087 0.83335 0.75009 0.98936 1.01083 1.00725 0.14809 0.17903 0.15611 1.15926 0.83104 0.83031 0.73948 1.00063 0.99317 1.08659 0.17109 0.21353 0.33660 1.17433 0.81395 0.72505 0.68593 0.99635 0.72005 0.90887 0.25998 0.02553 0.08416 1.17442 0.81408 0.74255 0.53205 0.80445 0.84012 0.90982 0.04358 0.11811 0.11516 1.17428 0.81422 0.73602 0.68961 0.74823 0.96940 0.95800 0.06483 0.19996 0.21330 1.17425 0.81419 0.73002 0.72381 1.02595 0.93582 0.71875 0.26813 0.17486 0.05002 1.17423 0.81418 0.72626 0.74534 0.92198 0.85076 0.91511 0.19016 0.12734 0.17556 1.17424 0.81409 0.72454 0.68226 0.86827 0.88975 0.93608 0.12235 0.18304 0.21821 1.17450 0.81404 0.79101 0.23548 0.85315 0.86110 0.78790 0.04258 0.06075 0.10734 1.17430 0.81429 0.72738 0.62938 0.89695 0.85841 0.87895 0.15711 0.12084 0.07357 1.17417 0.81412 0.71981 0.73596 0.88523 0.96337 0.87650 0.13834 0.28459 0.08094 0.46355 0.16409 0.50760 0.25324 0.50948 0.25308 0.50763 0.21305 0.50956 0.24759 0.50855 0.23730 0.51139 0.24972 0.47181 0.16101 0.51116 0.25897 0.47769 0.16784 0.51242 0.26296 0.50016 0.21214 0.50410 0.23696 0.50925 0.26601 0.49197 0.16913 0.47601 0.18358 0.50008 0.23680 0.50923 0.25809 0.50078 0.21609 0.50219 0.23061 -5.6885 0.0999 2.8503 6.3634 -81.6925 -103.5353 -141.0375 5.9772 14.9803 1.1243 27.0626 5.2198 -32.2824 5.9772 14.9803 1.1243 231.4259 -31.3359 160.6882 71.8919 -57.8968 -2.2957 65.8694 -20.6685 41.5234 6.0454 -3094.8286 -841.3130 -2014.9782 216.3687 318.9104 -6.8136 -194.5342 309.2119 -189.9934 -655.5006 -879.8283 -465.1239 -118.3964 74.6930 37.4089 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 0 248.17169999999987 AuxInfo=1/0/N:11,12,13,16,17,14,9,10,15,8,7,2,3,4,5,6,1/E:(1,2,3)(14,15,16)/CRV:9.3,11.4,13.1,14.1,15.1,16.1/rA:37SOO1O1O1O1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s2s9;s7;s7;s7;s10;s3s8s14;s8;s1s16;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s8;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.213054 0.000000 4.858465 4.268976 0.000000 1.681945 5.275860 4.755220 0.000000 1.623546 7.653115 6.448316 2.799190 0.000000 1.671890 5.618239 4.334516 2.741468 2.787482 0.000000 4.534642 3.318523 4.407521 4.437761 5.723497 3.283407 0.000000 3.080995 4.798512 2.338999 2.754259 4.620464 3.361386 4.640836 0.000000 3.952733 2.492781 3.729668 3.375711 5.323598 3.202006 1.547681 3.548155 0.000000 4.955710 1.477709 2.998281 4.225510 6.475492 4.318760 2.601804 3.466768 1.543356 0.000000 6.029675 3.093687 5.248330 5.768888 7.194312 4.799818 1.520356 5.855621 2.539164 3.030202 0.000000 4.247103 4.547388 5.587802 4.348010 5.057282 3.055740 1.532094 5.324640 2.482123 3.899204 2.499030 0.000000 4.539817 4.183623 3.796083 4.876380 5.776030 3.021605 1.532554 4.453478 2.514436 3.151952 2.511174 2.472546 0.000000 4.706526 2.519903 2.450098 3.796847 6.280536 4.521904 3.877771 2.460052 2.546007 1.549766 4.552487 4.990464 4.184490 0.000000 4.084894 3.820217 1.276109 3.661278 5.697865 3.877942 4.147255 1.370513 3.094870 2.506048 5.118523 5.181099 3.928197 1.541657 0.000000 2.867585 6.046172 2.859692 3.314055 4.208810 3.145376 5.238092 1.476820 4.479160 4.619367 6.582266 5.740642 4.697965 3.834625 2.476115 0.000000 1.951929 6.886012 4.301532 2.821743 2.899646 2.874676 5.681990 2.475002 4.974989 5.498666 7.148889 5.784443 5.305102 4.818337 3.719887 1.530879 0.000000 2.873070 3.427800 3.472348 2.459080 4.311751 2.256975 2.116292 2.775182 1.104288 2.220825 3.443928 2.649348 2.628617 2.628970 2.711054 3.552093 3.898824 0.000000 4.273938 2.573576 4.698848 3.402455 5.468392 3.785017 2.141825 4.207066 1.104846 2.182445 2.808740 2.596749 3.440532 3.063798 3.902205 5.234073 5.531325 1.784061 0.000000 5.421367 2.040600 2.582172 4.972497 6.970981 4.542333 2.701446 3.771691 2.208980 1.103349 2.979091 4.180792 2.774256 2.139851 2.601971 4.712510 5.771856 2.792629 3.065976 0.000000 6.489421 2.552944 4.806209 6.139645 7.800578 5.301056 2.156435 5.772561 2.772115 2.656709 1.098234 3.456522 2.776734 4.186406 4.819358 6.584585 7.364060 3.739271 3.197526 2.358357 0.000000 6.584749 4.152432 5.942509 6.543909 7.631304 5.195372 2.141133 6.659078 3.482169 4.047594 1.101903 2.723011 2.712756 5.550677 5.954680 7.217866 7.737048 4.244769 3.782329 3.831764 1.809040 0.000000 6.328689 3.026910 5.942036 5.845430 7.409463 5.291429 2.147541 6.286319 2.766203 3.327714 1.100211 2.718776 3.460565 4.808820 5.620001 7.148442 7.606751 3.750857 2.586497 3.576410 1.784818 1.808118 0.000000 4.653750 4.482667 6.225938 4.433446 5.356688 3.778874 2.155600 5.775271 2.697773 4.114899 2.733112 1.101398 3.433171 5.202051 5.656525 6.366525 6.329193 3.022446 2.336885 4.608979 3.727145 3.089703 2.488763 0.000000 3.242840 5.051380 5.365791 3.609414 3.982321 2.080670 2.137323 4.769740 2.665563 4.146877 3.438995 1.106893 2.645232 4.945144 4.888480 5.002623 4.851757 2.353409 2.889383 4.469329 4.270972 3.711367 3.724269 1.822670 0.000000 5.038205 5.310065 6.261023 5.355150 5.698559 3.685788 2.153107 6.219175 3.443816 4.731296 2.711011 1.102032 2.698532 5.919567 6.023925 6.490211 6.532197 3.645911 3.622293 4.825513 3.725879 2.468331 3.044915 1.806913 1.819411 0.000000 3.602668 4.753904 3.610381 4.206453 4.818442 2.034478 2.135959 3.850255 2.700928 3.507112 3.444890 2.636872 1.104302 4.194493 3.638799 3.853992 4.313036 2.340175 3.631854 3.288344 3.775021 3.697675 4.263692 3.641436 2.326728 2.993796 0.000000 5.296338 4.993735 4.744807 5.795529 6.353234 3.669815 2.147884 5.502080 3.463558 4.134925 2.708444 2.699936 1.101806 5.259695 4.996577 5.604887 6.126085 3.632926 4.259450 3.676052 3.095088 2.442395 3.705567 3.708254 3.013791 2.455688 1.818978 0.000000 5.091347 3.837556 3.094136 5.287505 6.475673 3.713137 2.168616 4.296469 2.754255 2.803963 2.777662 3.439615 1.099723 3.774929 3.486349 4.634095 5.531434 2.985112 3.786179 2.088497 2.590458 3.099119 3.781805 4.286191 3.644930 3.717601 1.810746 1.804901 0.000000 5.761065 2.642223 2.732565 4.817658 7.337410 5.583488 4.710962 3.226339 3.479564 2.159505 5.138864 5.940320 4.965478 1.104193 2.165153 4.565856 5.684848 3.706305 3.933728 2.487818 4.569157 6.137778 5.377516 6.123752 5.985032 6.823544 5.092400 5.995267 4.371457 0.000000 4.440461 2.913317 3.358968 3.206062 5.907913 4.593414 4.256404 2.550321 2.742215 2.205367 5.008488 5.110870 4.803081 1.106828 2.206826 4.012644 4.708947 2.692261 2.906807 3.075678 4.812603 6.049510 5.065352 5.141926 4.984066 6.138365 4.699473 5.884180 4.597330 1.800262 0.000000 6.253410 0.991400 4.774768 5.090590 7.631071 5.899846 3.887361 4.904474 2.814799 2.031287 3.777877 4.906917 4.901877 2.623199 4.098668 6.258147 6.980861 3.644354 2.561957 2.861476 3.414212 4.863551 3.480354 4.659931 5.342844 5.769186 5.347316 5.755542 4.664686 2.728806 2.639780 0.000000 2.623822 4.747593 3.241186 1.840699 4.094954 3.254648 4.599774 1.046646 3.357701 3.536842 5.843566 5.077629 4.716822 2.582638 2.084113 2.138017 2.503903 2.525835 3.767513 4.111139 5.890826 6.698583 6.109415 5.361157 4.486241 6.062014 4.110845 5.769954 4.741795 3.468862 2.235748 4.675787 0.000000 3.144517 5.971714 2.573343 3.859729 4.485766 2.834521 4.778114 2.109367 4.320072 4.498718 6.098795 5.339038 3.964968 4.028139 2.604397 1.105850 2.182977 3.469241 5.221640 4.372797 6.097461 6.610844 6.798911 6.114367 4.652666 5.950222 3.107554 4.775471 3.880463 4.766242 4.435306 6.347782 2.861417 0.000000 3.852140 6.764506 3.157242 4.236941 5.043770 4.221037 6.239123 2.137411 5.449740 5.379148 7.521645 6.823383 5.612877 4.410132 2.984810 1.108129 2.160588 4.585432 6.215344 5.391513 7.422375 8.161823 8.115282 7.456078 6.102831 7.553411 4.812861 6.497506 5.410746 4.939848 4.624400 6.968483 2.885496 1.780047 0.000000 2.480387 7.764645 4.936994 3.734406 2.974101 3.163354 6.223571 3.436448 5.739753 6.338725 7.714279 6.212618 5.659193 5.773544 4.570513 2.200913 1.100119 4.661874 6.348720 6.496963 7.976707 8.179758 8.248560 6.855937 5.218626 6.821576 4.592999 6.338771 5.943652 6.633511 5.751544 7.932670 3.579644 2.482714 2.598732 0.000000 2.436398 7.305379 4.936813 2.854337 3.090333 3.740654 6.433762 2.827043 5.541847 6.006491 7.875063 6.500706 6.227712 5.133116 4.187856 2.224426 1.101748 4.486375 5.949944 6.411681 8.080718 8.542764 8.225581 6.906593 5.573631 7.327348 5.280965 7.098317 6.434317 5.938032 4.822867 7.260948 2.612862 3.129674 2.545575 1.817893 0.000000 0.5426370 0.3208549 0.2488681 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 9869 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1236.58109317601 -1236.56618607991 0.014907096105 -1237.08027097810 -0.514084898193 -1236.99338710816 0.086883869938 -1237.23004370684 -0.236656598676 -1237.25804698023 -0.028003273394 -1237.26054524229 -0.002498262057 -1237.26080722153 -0.000261979239 -1237.26082038626 -0.000013164728 -1237.26082338152 -0.000002995267 -1237.26095592027 -0.000132538747 -1237.26095641755 -0.000000497279 -1237.26095626000 0.000000157549 -1237.26095651960 -0.000000259603 -1237.26095652939 -0.000000009789 -1237.26095652963 -0.000000000240 -1237.26095652971 -0.000000000075 -1237.26095652972 -0.000000000016 -1237.26095653 18 1.234049369307e+03 -6.205120326999e+03 2.086395759462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23801587e+00 3.93215792e-02 1.12140008e+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 16 8 8 8 8 8 7 7 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 1 1 1 0.039078389 -0.000558710 0.057530610 -0.028846956 0.013911340 0.013269041 -0.012956805 -0.053370877 0.036011144 -0.051569015 0.113241542 0.026897859 0.060395551 0.001912562 -0.164723406 -0.068773604 -0.109792891 0.030558210 -0.014008927 -0.005024301 -0.003788789 -0.000862719 -0.005017880 0.000477825 0.037141067 0.008653714 -0.013963588 -0.001734903 -0.008812778 0.003385230 -0.016451980 0.002246080 0.008779090 0.025125489 -0.007876695 -0.024194830 0.033063858 -0.011514308 0.009888624 0.004388721 0.007654364 0.003120832 0.029173309 0.053321763 -0.027979272 0.000784798 0.001227724 0.020035098 0.053769667 -0.004197984 0.027323193 -0.021527498 -0.007417744 0.009768259 -0.005905221 -0.006903530 0.003563295 0.009262055 0.006098059 -0.007879108 0.004742289 -0.000570231 -0.003372361 0.005227345 -0.002054836 -0.002075148 0.005054506 0.000697622 -0.002592703 -0.005769082 0.005000163 0.004086345 -0.016435861 0.004285705 0.011490504 -0.006033939 -0.001985390 0.006160234 -0.019488322 0.005184831 0.000818782 -0.009489611 -0.000980618 -0.003982054 -0.006336378 0.000728983 -0.005335971 -0.002391547 -0.004496570 -0.001171064 -0.000593846 -0.003457080 -0.001640263 0.003484177 0.007031025 -0.004710437 -0.004001223 -0.007196851 0.006497928 -0.000464272 0.010971387 -0.001427911 -0.001622546 -0.004292284 -0.005021792 -0.007277661 -0.000048394 -0.001985505 -0.008149306 0.003403088 -0.003817902 0.164723406 0.028687902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.35559284488 -1237.35562879523 -0.000035950348 -1237.35562512932 0.000003665910 -1237.35562936684 -0.000004237525 -1237.35562940957 -0.000000042728 -1237.35562945866 -0.000000049091 -1237.35562946714 -0.000000008476 -1237.35562946768 -0.000000000546 -1237.35562946773 -0.000000000048 -1237.35562946774 -0.000000000007 -1237.35562947 10 1.232372478104e+03 -6.066597182989e+03 2.018220327040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.269633 -18.790208 -18.731695 -18.726059 -18.725133 -18.721473 -14.156652 -14.017217 -9.999996 -9.989840 -9.979876 -9.968417 -9.963202 -9.961803 -9.942506 -9.932325 -9.924473 -7.859102 -5.878566 -5.878129 -5.876321 -0.963754 -0.951120 -0.947303 -0.941162 -0.845990 -0.833878 -0.822524 -0.748300 -0.712404 -0.711174 -0.700510 -0.682352 -0.619887 -0.595418 -0.576978 -0.535449 -0.528068 -0.509536 -0.499537 -0.491947 -0.466767 -0.455600 -0.438340 -0.432629 -0.425696 -0.415445 -0.407182 -0.397383 -0.395879 -0.390927 -0.386157 -0.383793 -0.379156 -0.375736 -0.371780 -0.366338 -0.354500 -0.349852 -0.340902 -0.335115 -0.312598 -0.303859 -0.255188 -0.231024 -0.222862 -0.216490 -0.210773 -0.206721 -0.202272 -0.200029 -0.186898 -0.046358 -0.030542 -0.006045 0.006311 0.012324 0.028316 0.040249 0.041142 0.043284 0.051745 0.054608 0.064464 0.083354 0.095801 0.098785 0.108068 0.109911 0.114647 0.117305 0.123859 0.132226 0.143175 0.146676 0.154946 0.157987 0.166130 0.170399 0.172250 0.175993 0.184288 0.201013 0.206869 0.211322 0.217310 0.227854 0.233474 0.247731 0.256867 0.268789 0.274247 0.279346 0.285063 0.289708 0.292684 0.295876 0.308883 0.310658 0.323698 0.327169 0.342828 0.352997 0.361518 0.367314 0.384875 0.392166 0.424125 0.430178 0.437587 0.452606 0.476701 0.481944 0.494423 0.506059 0.512793 0.537428 0.542292 0.586770 0.596353 0.611113 0.622706 0.646572 0.657844 0.670052 0.684527 0.694267 0.706627 0.751295 0.758306 0.766571 0.780527 0.808609 0.825707 0.832438 0.838553 0.841505 0.850525 0.859858 0.882260 0.894825 0.900772 0.907800 0.925892 0.939829 0.946349 0.953749 0.989868 0.990613 1.007361 1.021682 1.039108 1.060214 1.065983 1.091350 1.108814 1.112941 1.131127 1.141980 1.146451 1.164209 1.181024 1.210167 1.232399 1.245544 1.270762 1.281094 1.331290 1.351678 1.368015 1.438487 1.484462 1.501965 1.516600 1.681647 1.715957 1.740340 5.080778 5.106509 5.147841 7.255194 22.412139 22.469835 22.508766 22.535933 22.553856 22.568732 22.614210 22.619535 22.634293 31.415906 31.511209 41.445682 41.464393 41.487387 41.523854 41.578222 191.463187 121.098873 29.118360 29.117825 29.120352 29.119071 29.120121 22.050199 22.044801 15.957522 15.959936 15.955979 15.955363 15.955326 15.955357 15.958596 15.954880 15.955018 18.409277 17.473038 17.475620 17.479421 2.164987 2.143737 2.502755 2.487302 2.254689 2.725392 2.798159 1.573293 1.595506 1.450785 1.413901 1.515112 1.735093 1.790453 1.601849 2.465241 1.588045 1.245663 1.216943 1.339074 1.291015 1.501724 1.181761 1.172764 1.482207 1.188873 1.328636 1.429951 1.564963 1.435772 1.530887 1.237469 1.217544 1.764220 1.628520 1.610612 1.735199 1.958902 1.406176 2.031600 1.612058 1.925835 2.293320 2.060888 2.182784 2.118700 2.248018 2.267549 2.208999 2.286944 2.439437 3.360199 2.118559 1.776598 2.652040 1.497184 2.555947 1.705418 1.645968 1.758754 2.475554 1.963777 1.446902 1.615415 1.272359 1.300184 1.206548 1.261903 1.386030 1.403491 1.432773 1.506525 1.507791 1.552510 1.518428 1.425377 1.634983 1.449267 1.564051 1.474143 1.509078 1.595100 1.730030 1.635398 1.532393 1.794015 1.386376 1.447921 1.535863 1.718598 1.727706 1.636961 1.425478 1.648141 1.607568 1.554624 1.504631 1.857764 1.763101 1.476980 1.949142 2.194625 1.657787 1.793507 1.645238 2.570527 1.868501 2.450042 1.828421 2.020928 2.248019 2.224092 2.619154 2.116072 2.568016 2.729102 2.399063 2.460093 2.372850 2.443701 2.450336 2.341769 2.456629 2.435931 2.462884 2.386957 2.537908 2.641140 2.696127 2.747929 2.773509 2.645825 2.733550 2.953550 2.694007 2.798816 2.865901 2.908550 2.905528 2.888261 2.797919 2.866331 2.877752 2.888395 3.073366 2.920789 2.957930 2.961248 3.037162 2.811717 2.770345 2.883095 2.748791 2.911794 2.769831 2.704663 2.812884 2.718861 2.821050 2.792332 2.872510 2.843098 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22735 0.97760 1.00609 1.16373 0.50457 1.79676 1.79580 1.79688 0.20953 0.20897 0.20880 0.69120 0.68465 0.69979 0.43893 0.36960 0.38754 1.13236 0.85946 0.94520 0.91427 1.10895 1.03615 1.29094 0.40600 0.26466 0.48622 1.13251 0.85920 0.96978 0.86238 1.24589 1.07282 1.05947 0.45436 0.32765 0.31069 1.13278 0.85907 0.96297 1.01144 1.18729 0.87904 1.21459 0.52577 0.33978 0.52486 1.13286 0.85892 0.97719 1.01691 1.15110 1.20999 0.90407 0.48090 0.49278 0.33917 1.13274 0.85914 0.95566 1.01940 1.06096 1.06262 1.17095 0.45750 0.45291 0.51919 1.15948 0.83083 0.83242 0.76735 0.98534 0.99929 0.99749 0.16477 0.20402 0.17110 1.15923 0.83104 0.83012 0.72793 1.01566 1.04302 1.03764 0.20394 0.27727 0.23677 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0.25041 0.50508 0.22194 0.50495 0.21245 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 S O O O O O N N 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 H H H 1.091132 -0.444198 -0.294753 -0.637586 -0.563905 -0.691083 -0.112110 -0.362612 -0.334619 -0.123173 -0.546179 -0.567878 -0.583894 -0.585071 0.215340 -0.295721 -0.645489 0.330966 0.241240 0.257988 0.293265 0.231298 0.252366 0.233915 0.346745 0.225296 0.351134 0.221614 0.257748 0.260300 0.228154 0.343294 0.349897 0.260401 0.240593 0.272979 0.282605 0.00000 -3.23987946e+00 -2.90278129e-01 1.09263899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2350 -0.7378 2.7772 8.7219 -76.8022 -104.4045 -148.3996 6.0313 18.0376 1.1700 33.0666 5.4642 -38.5308 6.0313 18.0376 1.1700 184.9679 -46.7115 162.7529 50.2632 -54.6938 2.6833 46.5513 -22.4917 53.1973 1.1975 -3204.6693 -882.6674 -2365.2121 151.7184 420.4342 -55.2724 -185.3860 415.9350 -226.1780 -650.8341 -969.9848 -514.6418 -113.6015 90.9783 38.6900 0 -1237.3556295 9.353E-9 5.503E-5 24.584221,4.0625191,-28.6467401,4.4840895,13.4105427,0.8698297 C01 [X(C9H20N2O5S1)] -3.2398795 -0.2902781 1.092639 @ 0.000062935 -0.000100761 0.000125607 -0.000102502 -0.000037696 0.000006109 0.000004295 0.000008422 0.000097420 -0.000051234 0.000080461 -0.000042917 0.000045903 -0.000008581 -0.000038157 -0.000054186 -0.000003656 0.000034078 -0.000018171 0.000054332 0.000105455 0.000136704 0.000036542 -0.000075332 0.000107755 -0.000073766 -0.000146070 0.000098908 0.000057316 0.000102259 0.000022377 0.000054663 0.000061809 0.000011811 0.000009615 -0.000065609 0.000003020 0.000029474 0.000037560 -0.000147611 0.000042538 0.000024727 -0.000168025 -0.000200584 -0.000098977 0.000019926 0.000046012 0.000012011 -0.000087781 -0.000029735 -0.000072793 0.000034524 0.000027615 0.000030479 -0.000024163 -0.000018953 0.000037855 -0.000015569 0.000006427 -0.000012820 0.000034581 0.000022609 0.000050280 -0.000035263 0.000010144 0.000007917 0.000005110 -0.000006432 -0.000018986 -0.000005111 -0.000008334 -0.000011755 0.000049885 -0.000018390 -0.000038981 -0.000010637 -0.000001139 -0.000011751 -0.000008557 -0.000012710 0.000000310 0.000006800 0.000007990 -0.000010863 0.000000196 0.000018706 -0.000014390 -0.000023956 0.000002660 -0.000023917 0.000001904 0.000028671 -0.000011164 0.000017739 -0.000018685 0.000003768 0.000026825 0.000014742 -0.000036641 0.000018975 -0.000005289 -0.000018276 0.000021495 -0.000022319 -0.000015165 -0.000024561 -0.000002989 -0.000025596 0.000045659 0.000011080 0.000052518 248.17169999999987 AuxInfo=1/0/N:11,12,13,16,17,14,9,10,15,8,7,2,3,4,5,6,1/E:(1,2,3)(14,15,16)/CRV:9.3,11.4,13.1,14.1,15.1,16.1/rA:37SOO1O1O1O1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s2s9;s7;s7;s7;s10;s3s8s14;s8;s1s16;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s8;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000195150 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H20N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.17169999999987 0 1 AuxInfo=1/0/N:11,12,13,16,17,14,9,10,15,8,7,2,3,4,5,6,1/E:(1,2,3)(14,15,16)/CRV:9.3,11.4,13.1,14.1,15.1,16.1/rA:37SOO1O1O1O1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s2s9;s7;s7;s7;s10;s3s8s14;s8;s1s16;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s8;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21109.inp" -scrdir="/scratch/" chk=000195150-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 000195150 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 32 16 16 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 (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| 0.000344 0.000114 0.095234 0.028193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686839e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.6487233234 218 500 218 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 248.17169999999987 AuxInfo=1/0/N:11,12,13,16,17,14,9,10,15,8,7,2,3,4,5,6,1/E:(1,2,3)(14,15,16)/CRV:9.3,11.4,13.1,14.1,15.1,16.1/rA:37SOO1O1O1O1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s2s9;s7;s7;s7;s10;s3s8s14;s8;s1s16;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s8;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.213054 0.000000 4.858465 4.268976 0.000000 1.681945 5.275859 4.755220 0.000000 1.623546 7.653115 6.448317 2.799190 0.000000 1.671890 5.618239 4.334516 2.741467 2.787482 0.000000 4.534642 3.318523 4.407521 4.437760 5.723498 3.283407 0.000000 3.080995 4.798511 2.338999 2.754258 4.620464 3.361387 4.640836 0.000000 3.952733 2.492780 3.729669 3.375711 5.323598 3.202007 1.547682 3.548155 0.000000 4.955710 1.477709 2.998282 4.225509 6.475491 4.318760 2.601804 3.466767 1.543356 0.000000 6.029675 3.093687 5.248331 5.768888 7.194312 4.799819 1.520357 5.855622 2.539165 3.030202 0.000000 4.247103 4.547387 5.587802 4.348010 5.057283 3.055740 1.532094 5.324640 2.482123 3.899203 2.499029 0.000000 4.539817 4.183622 3.796084 4.876379 5.776030 3.021605 1.532553 4.453478 2.514436 3.151952 2.511174 2.472546 0.000000 4.706526 2.519903 2.450098 3.796847 6.280536 4.521904 3.877771 2.460052 2.546007 1.549766 4.552487 4.990464 4.184490 0.000000 4.084894 3.820217 1.276110 3.661278 5.697866 3.877942 4.147256 1.370513 3.094871 2.506048 5.118524 5.181099 3.928197 1.541657 0.000000 2.867585 6.046172 2.859692 3.314055 4.208810 3.145376 5.238091 1.476820 4.479160 4.619367 6.582266 5.740641 4.697965 3.834625 2.476115 0.000000 1.951929 6.886012 4.301532 2.821743 2.899646 2.874676 5.681991 2.475003 4.974989 5.498667 7.148890 5.784443 5.305103 4.818337 3.719887 1.530880 0.000000 2.873071 3.427799 3.472349 2.459079 4.311751 2.256975 2.116292 2.775182 1.104289 2.220825 3.443928 2.649348 2.628617 2.628970 2.711054 3.552092 3.898824 0.000000 4.273938 2.573576 4.698848 3.402455 5.468393 3.785018 2.141825 4.207065 1.104845 2.182444 2.808740 2.596749 3.440532 3.063798 3.902205 5.234073 5.531326 1.784062 0.000000 5.421367 2.040600 2.582172 4.972497 6.970981 4.542334 2.701446 3.771690 2.208981 1.103349 2.979092 4.180792 2.774256 2.139851 2.601971 4.712509 5.771856 2.792629 3.065976 0.000000 6.489422 2.552944 4.806210 6.139644 7.800578 5.301056 2.156435 5.772561 2.772115 2.656709 1.098233 3.456521 2.776734 4.186406 4.819359 6.584585 7.364061 3.739271 3.197525 2.358358 0.000000 6.584750 4.152432 5.942510 6.543908 7.631304 5.195372 2.141133 6.659078 3.482169 4.047594 1.101903 2.723011 2.712756 5.550677 5.954680 7.217866 7.737048 4.244769 3.782329 3.831764 1.809039 0.000000 6.328689 3.026909 5.942036 5.845429 7.409462 5.291429 2.147541 6.286318 2.766202 3.327713 1.100210 2.718775 3.460564 4.808820 5.620001 7.148441 7.606751 3.750857 2.586497 3.576410 1.784818 1.808118 0.000000 4.653750 4.482667 6.225939 4.433445 5.356687 3.778874 2.155600 5.775271 2.697772 4.114898 2.733113 1.101398 3.433171 5.202051 5.656526 6.366524 6.329193 3.022446 2.336885 4.608979 3.727145 3.089704 2.488763 0.000000 3.242841 5.051380 5.365792 3.609414 3.982321 2.080670 2.137324 4.769740 2.665563 4.146877 3.438996 1.106894 2.645232 4.945144 4.888480 5.002622 4.851757 2.353410 2.889383 4.469330 4.270972 3.711367 3.724269 1.822670 0.000000 5.038205 5.310065 6.261024 5.355150 5.698560 3.685789 2.153108 6.219175 3.443817 4.731296 2.711011 1.102033 2.698533 5.919567 6.023926 6.490211 6.532198 3.645912 3.622294 4.825514 3.725879 2.468331 3.044915 1.806914 1.819411 0.000000 3.602668 4.753904 3.610381 4.206452 4.818442 2.034477 2.135959 3.850254 2.700928 3.507111 3.444890 2.636872 1.104303 4.194492 3.638799 3.853991 4.313036 2.340174 3.631854 3.288344 3.775021 3.697676 4.263692 3.641436 2.326728 2.993796 0.000000 5.296338 4.993735 4.744808 5.795529 6.353235 3.669815 2.147884 5.502081 3.463559 4.134925 2.708444 2.699936 1.101806 5.259696 4.996578 5.604887 6.126085 3.632926 4.259451 3.676052 3.095088 2.442395 3.705567 3.708255 3.013792 2.455688 1.818979 0.000000 5.091347 3.837555 3.094136 5.287505 6.475673 3.713137 2.168615 4.296469 2.754256 2.803962 2.777662 3.439615 1.099723 3.774928 3.486349 4.634095 5.531434 2.985112 3.786178 2.088496 2.590458 3.099119 3.781805 4.286191 3.644931 3.717601 1.810746 1.804902 0.000000 5.761066 2.642222 2.732566 4.817658 7.337411 5.583488 4.710962 3.226339 3.479564 2.159505 5.138865 5.940320 4.965478 1.104193 2.165153 4.565857 5.684850 3.706305 3.933728 2.487818 4.569158 6.137778 5.377516 6.123752 5.985032 6.823545 5.092400 5.995268 4.371457 0.000000 4.440461 2.913317 3.358969 3.206062 5.907913 4.593414 4.256405 2.550321 2.742215 2.205367 5.008489 5.110871 4.803081 1.106828 2.206826 4.012644 4.708947 2.692262 2.906807 3.075678 4.812604 6.049511 5.065352 5.141926 4.984067 6.138366 4.699473 5.884181 4.597330 1.800262 0.000000 6.253411 0.991400 4.774769 5.090590 7.631072 5.899846 3.887361 4.904474 2.814799 2.031287 3.777877 4.906916 4.901877 2.623200 4.098668 6.258147 6.980862 3.644354 2.561957 2.861476 3.414212 4.863551 3.480353 4.659931 5.342844 5.769186 5.347316 5.755542 4.664686 2.728806 2.639781 0.000000 2.623822 4.747593 3.241187 1.840698 4.094954 3.254648 4.599774 1.046646 3.357701 3.536841 5.843567 5.077628 4.716822 2.582639 2.084113 2.138017 2.503904 2.525834 3.767514 4.111139 5.890827 6.698583 6.109415 5.361157 4.486241 6.062014 4.110844 5.769954 4.741795 3.468863 2.235749 4.675787 0.000000 3.144517 5.971713 2.573342 3.859729 4.485767 2.834521 4.778114 2.109367 4.320072 4.498717 6.098796 5.339038 3.964968 4.028138 2.604397 1.105849 2.182978 3.469241 5.221640 4.372796 6.097461 6.610844 6.798910 6.114367 4.652667 5.950223 3.107554 4.775471 3.880463 4.766242 4.435305 6.347782 2.861416 0.000000 3.852140 6.764506 3.157241 4.236941 5.043770 4.221037 6.239123 2.137411 5.449740 5.379147 7.521645 6.823383 5.612877 4.410131 2.984809 1.108129 2.160588 4.585431 6.215344 5.391512 7.422375 8.161823 8.115281 7.456077 6.102831 7.553411 4.812861 6.497507 5.410746 4.939848 4.624400 6.968483 2.885496 1.780047 0.000000 2.480387 7.764645 4.936994 3.734406 2.974102 3.163355 6.223571 3.436449 5.739753 6.338725 7.714279 6.212618 5.659194 5.773544 4.570513 2.200913 1.100118 4.661874 6.348720 6.496963 7.976708 8.179759 8.248560 6.855937 5.218627 6.821577 4.592999 6.338772 5.943652 6.633512 5.751544 7.932670 3.579644 2.482715 2.598732 0.000000 2.436397 7.305378 4.936812 2.854337 3.090334 3.740654 6.433762 2.827042 5.541847 6.006490 7.875063 6.500706 6.227712 5.133115 4.187856 2.224426 1.101747 4.486375 5.949944 6.411680 8.080718 8.542763 8.225580 6.906592 5.573631 7.327348 5.280964 7.098317 6.434316 5.938033 4.822867 7.260948 2.612862 3.129674 2.545575 1.817893 0.000000 C9H20N2O5S 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 0 248.17169999999987 AuxInfo=1/0/N:11,12,13,16,17,14,9,10,15,8,7,2,3,4,5,6,1/E:(1,2,3)(14,15,16)/CRV:9.3,11.4,13.1,14.1,15.1,16.1/rA:37SOO1O1O1O1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s2s9;s7;s7;s7;s10;s3s8s14;s8;s1s16;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;s8;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5426370 0.3208549 0.2488681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 9869 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1236.62757323864 -1236.33555163729 0.292021601350 -1236.96405806933 -0.628506432044 -1236.73959642904 0.224461640292 -1237.24290338431 -0.503306955273 -1237.32304544581 -0.080142061502 -1237.34821690011 -0.025171454298 -1237.35474483797 -0.006527937859 -1237.35525517108 -0.000510333113 -1237.35529947729 -0.000044306210 -1237.35532598804 -0.000026510746 -1237.35563367268 -0.000307684638 -1237.35563362490 0.000000047781 -1237.35563385174 -0.000000226839 -1237.35563407298 -0.000000221247 -1237.35563415818 -0.000000085199 -1237.35563416679 -0.000000008602 -1237.35563416737 -0.000000000588 -1237.35563416742 -0.000000000049 -1237.35563416747 -0.000000000045 -1237.35563417 20 1.232372486037e+03 -6.066597152677e+03 2.018220309149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186724. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.46D+02 4.32D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D+02 2.80D+00. 111 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.00D-01 1.09D-01. 111 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.37D-04 1.49D-03. 66 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.13D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.78D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 4.82D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.261 -1.695 149.583 0.164 3.042 131.682 309.571 -25.473 262.050 -19.892 6.581 284.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2818.200S Thu Nov 2 02:26:18 2017 -88.26963 -18.79021 -18.73171 -18.72604 -18.72514 -18.72147 -14.15666 -14.01720 -10.00001 -9.98983 -9.97987 -9.96841 -9.96321 -9.96180 -9.94250 -9.93233 -9.92447 -7.85910 -5.87857 -5.87813 -5.87632 -0.96375 -0.95112 -0.94731 -0.94117 -0.84599 -0.83388 -0.82252 -0.74830 -0.71241 -0.71118 -0.70051 -0.68235 -0.61989 -0.59541 -0.57698 -0.53545 -0.52807 -0.50954 -0.49954 -0.49195 -0.46677 -0.45560 -0.43834 -0.43263 -0.42570 -0.41544 -0.40718 -0.39738 -0.39588 -0.39093 -0.38616 -0.38379 -0.37916 -0.37573 -0.37178 -0.36634 -0.35450 -0.34985 -0.34090 -0.33512 -0.31260 -0.30386 -0.25519 -0.23102 -0.22286 -0.21648 -0.21077 -0.20672 -0.20227 -0.20003 -0.18690 -0.04636 -0.03054 -0.00604 0.00633 0.01233 0.02832 0.04025 0.04114 0.04328 0.05175 0.05461 0.06447 0.08335 0.09579 0.09879 0.10807 0.10992 0.11465 0.11731 0.12385 0.13222 0.14317 0.14667 0.15495 0.15799 0.16613 0.17040 0.17225 0.17600 0.18429 0.20102 0.20687 0.21131 0.21731 0.22785 0.23348 0.24773 0.25687 0.26880 0.27425 0.27935 0.28506 0.28972 0.29269 0.29588 0.30887 0.31066 0.32369 0.32717 0.34283 0.35301 0.36154 0.36733 0.38490 0.39218 0.42414 0.43019 0.43758 0.45263 0.47673 0.48196 0.49443 0.50608 0.51279 0.53744 0.54231 0.58681 0.59639 0.61113 0.62270 0.64659 0.65784 0.67006 0.68454 0.69428 0.70662 0.75129 0.75830 0.76657 0.78052 0.80861 0.82569 0.83244 0.83855 0.84152 0.85052 0.85987 0.88226 0.89483 0.90077 0.90780 0.92590 0.93983 0.94634 0.95375 0.98988 0.99060 1.00737 1.02168 1.03911 1.06023 1.06599 1.09135 1.10882 1.11295 1.13113 1.14199 1.14646 1.16421 1.18103 1.21016 1.23240 1.24555 1.27078 1.28110 1.33129 1.35169 1.36802 1.43850 1.48447 1.50197 1.51661 1.68166 1.71597 1.74034 5.08079 5.10653 5.14781 7.25520 22.41214 22.46983 22.50877 22.53594 22.55385 22.56873 22.61422 22.61954 22.63429 31.41590 31.51122 41.44569 41.46439 41.48738 41.52386 41.57821 191.46319 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 S O O O O O N N 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 H H H 1.091500 -0.444239 -0.294745 -0.637699 -0.563961 -0.691161 -0.112066 -0.362550 -0.334611 -0.123021 -0.546176 -0.568056 -0.583800 -0.585346 0.215436 -0.295685 -0.645680 0.331001 0.241211 0.257936 0.293251 0.231289 0.252360 0.233969 0.346780 0.225323 0.351108 0.221597 0.257712 0.260326 0.228228 0.343292 0.349861 0.260401 0.240572 0.273002 0.282639 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 S O O O O O N N C C C C C C C C C 1.091500 -0.100947 -0.294745 -0.637699 -0.563961 -0.691161 -0.112066 -0.012688 0.237601 0.134916 0.230725 0.238016 0.246617 -0.096792 0.215436 0.205287 -0.090038 0.00000 -3.39247452e+00 -4.33669184e-01 2.79819685e-01 1.80260785e+02 -1.69523309e+00 1.49582836e+02 1.63565918e-01 3.04205263e+00 1.31681622e+02 -6.7108 -0.0019 0.0012 0.0013 4.1570 12.4323 32.4280 60.3570 71.8665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9042 60.2848 71.8148 84.3740 101.4997 105.8535 115.7382 151.2410 168.4168 184.6378 195.8483 203.5138 233.1468 245.4300 260.7064 272.0164 275.9873 301.1869 318.6953 332.3836 337.4745 349.4870 354.6463 356.9896 379.5226 412.0830 420.5436 437.2979 479.3047 484.2030 509.9861 558.0522 624.0308 696.8563 718.5000 733.2254 766.9535 822.2470 837.6422 846.9094 873.3135 910.3733 912.5159 921.8593 942.0429 958.7132 969.7979 985.6990 1018.8269 1041.7054 1055.1590 1076.0527 1103.0484 1119.0341 1122.7698 1167.6452 1184.1917 1187.1354 1201.0816 1221.1856 1236.5757 1263.7688 1266.8721 1290.8665 1309.3675 1325.7399 1338.2861 1348.8155 1370.2548 1393.2306 1411.3881 1418.7117 1430.0389 1445.2585 1450.6360 1457.4699 1458.1829 1467.8382 1472.1356 1474.5355 1491.9867 1496.5006 1517.2447 1570.0056 1624.5388 2954.5552 2983.2490 2983.5598 3003.1596 3005.9230 3024.3855 3042.9906 3053.6325 3058.7904 3079.8864 3081.5043 3088.9287 3105.8320 3127.7684 3129.3288 3135.9059 3140.0025 3149.8182 3154.9525 3552.1150 4.9041 6.6002 6.9682 4.6891 3.0015 4.3324 5.5507 3.6431 3.7076 3.9032 3.7634 1.3618 4.6613 3.0928 1.1528 1.9626 4.5417 1.4451 1.0597 3.9147 4.7139 7.1668 2.5461 6.8414 3.5285 2.2779 3.2290 2.5399 2.2892 4.4848 2.8448 4.2581 3.7699 5.0078 8.8464 3.7772 5.3597 2.1129 1.8005 1.9939 2.7754 4.6321 3.3956 2.8122 3.8691 2.9167 2.0615 1.9363 1.6566 2.1653 1.2072 1.9727 1.9343 1.6795 1.5610 1.3638 1.4607 1.2895 1.2114 1.6450 1.6298 1.8243 1.2680 1.5033 1.6205 1.3652 1.3569 1.6729 1.1821 1.2372 1.1092 1.1213 1.1387 1.1121 1.0492 1.0933 1.0809 1.1016 1.0785 1.0644 1.0597 1.0773 1.0528 1.9153 2.7433 1.0433 1.0512 1.0506 1.0613 1.0603 1.0332 1.0940 1.0855 1.0614 1.1043 1.1017 1.0958 1.1009 1.0863 1.1034 1.1044 1.1042 1.1092 1.1037 1.0663 0.0029 0.0141 0.0212 0.0197 0.0182 0.0286 0.0438 0.0491 0.0620 0.0784 0.0850 0.0332 0.1493 0.1098 0.0462 0.0856 0.2038 0.0772 0.0634 0.2548 0.3163 0.5157 0.1887 0.5137 0.2994 0.2279 0.3365 0.2862 0.3099 0.6195 0.4359 0.7813 0.8649 1.4328 2.6907 1.1965 1.8575 0.8416 0.7443 0.8426 1.2471 2.2619 1.6659 1.4081 2.0230 1.5795 1.1424 1.1084 1.0131 1.3844 0.7919 1.3458 1.3866 1.2392 1.1594 1.0956 1.2069 1.0707 1.0297 1.4454 1.4684 1.7167 1.1991 1.4759 1.6369 1.4137 1.4318 1.7932 1.3077 1.4149 1.3018 1.3298 1.3720 1.3686 1.3008 1.3683 1.3541 1.3984 1.3772 1.3635 1.3898 1.4215 1.4279 2.7816 4.2657 5.3657 5.5121 5.5098 5.6394 5.6445 5.5682 5.9685 5.9634 5.8510 6.1717 6.1636 6.1604 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