Gaussian 09 GINC-KIMIK2064 CBGUSER 000270430 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.21359999999976 0 1 AuxInfo=1/0/N:20,21,24,25,16,17,13,14,18,19,22,23,9,15,10,11,12,6,7,5,4,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1/rA:38O1O1O1NNN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s3;s5;s4s6;s4s7;s1s4s5;s9;s9;s8;s10;s11;s13s15;s14s15;s16;s17;s6;s7;s20s22;s21s23;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11789.inp" -scrdir="/scratch/" chk=000270430.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 000270430 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 16 16 16 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 12 8 8 10 11 12 9 12 26 10 22 11 23 15 13 14 16 17 18 27 19 28 18 19 20 29 21 30 31 32 24 33 25 34 24 35 25 36 37 38 1.2167 1.2224 1.2217 1.4553 1.4387 1.4532 1.42 1.4074 1.048 1.368 1.3556 1.3664 1.3617 1.4679 1.4186 1.41 1.4073 1.4176 1.3868 1.0897 1.3888 1.0978 1.4079 1.4068 1.3975 1.0941 1.3912 1.0888 1.0966 1.097 1.3973 1.0916 1.4028 1.0918 1.4055 1.0975 1.3978 1.0971 1.0876 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 12 10 11 2 2 3 5 5 13 4 4 6 4 4 7 1 1 4 9 9 18 9 9 19 8 8 18 10 10 20 11 11 21 13 13 15 14 14 15 16 16 24 17 17 25 6 6 24 7 7 25 20 20 22 21 21 23 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 12 12 12 26 26 22 23 3 15 15 13 14 14 6 16 16 7 17 17 4 5 5 18 27 27 19 28 28 18 19 19 20 29 29 21 30 30 15 31 31 15 32 32 24 33 33 25 34 34 24 35 35 25 36 36 22 37 37 23 38 38 116.8895 115.8839 126.3525 124.6023 116.469 118.8581 117.6868 118.4267 124.4136 117.7326 117.8538 116.3635 123.379 120.2564 115.6562 121.1131 123.2303 118.2761 119.5757 122.0802 118.446 123.6688 117.885 119.737 120.5216 119.7413 119.7251 120.4646 119.8096 119.5626 119.7528 120.6846 117.7933 120.8002 121.3884 118.2803 120.8679 120.8496 119.7258 120.8464 119.4277 119.8708 120.6271 119.5021 119.8898 119.7388 120.3713 120.0514 119.9521 119.9959 122.678 115.7384 121.582 122.6081 115.5268 121.8642 118.7196 120.8873 120.3925 118.5458 120.7274 120.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 12 12 10 10 11 11 12 12 26 26 9 9 26 26 22 22 10 10 23 23 11 11 2 2 3 3 5 5 14 14 5 5 13 13 4 4 6 6 4 4 7 7 9 9 27 27 9 9 28 28 8 8 19 19 8 8 18 18 10 10 29 29 11 11 30 30 16 16 33 33 17 17 34 34 6 6 35 35 7 7 36 36 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 12 12 12 12 10 10 22 22 11 11 23 23 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 16 6 16 7 17 7 17 1 5 1 5 13 14 13 14 1 4 1 4 4 16 24 35 4 17 25 36 18 19 18 19 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 24 33 24 33 25 34 25 34 22 37 22 37 23 38 23 38 20 37 20 37 21 38 21 38 -41.0701 138.7202 128.9185 -51.2912 143.6507 -39.2868 -25.1515 151.911 33.8601 -146.3069 -157.2393 22.5936 178.0901 -2.2841 1.1913 -179.1829 6.7106 -173.1129 -176.4592 3.7173 179.616 -0.1693 0.3901 179.9469 177.3998 0.415 0.3911 -179.9591 -0.0907 179.9418 179.9577 -0.0097 179.6254 -0.277 -0.0129 -179.9152 -179.6602 0.0399 -0.0483 179.6518 179.9653 1.4944 -0.2607 -178.7316 -177.8887 2.6503 -0.942 179.5971 0.113 -179.9344 -179.9839 -0.0313 0.0081 179.9735 -179.694 0.2714 179.8784 -0.0749 -0.1545 179.8922 -179.9397 0.0945 0.0932 -179.8726 0.4777 -179.5772 178.9391 -1.1158 0.6701 -179.6113 -179.8688 -0.1503 -0.277 -179.989 179.7783 0.0664 0.0789 -179.8747 -179.6395 0.4069 -0.1726 179.5408 -179.7039 0.0095 -0.6389 179.3146 179.7332 -0.3133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 12574 LenP2D= 39613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.32D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00793 0.00966 0.01242 0.01330 0.01414 0.01530 0.01633 0.01673 0.01781 0.01900 0.01937 0.01995 0.02024 0.02028 0.02041 0.02064 0.02067 0.02079 0.02089 0.02092 0.02105 0.02113 0.02113 0.02124 0.02131 0.02143 0.02147 0.02155 0.02165 0.02182 0.02702 0.04929 0.08795 0.09796 0.14800 0.15596 0.15964 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16034 0.16041 0.16175 0.20585 0.21964 0.21988 0.22161 0.22413 0.22518 0.22870 0.23162 0.23637 0.24223 0.24579 0.24879 0.24965 0.24999 0.25011 0.25104 0.25703 0.28508 0.32317 0.33644 0.33955 0.33987 0.34019 0.34040 0.34334 0.34540 0.34631 0.34736 0.34849 0.35066 0.35147 0.35190 0.36305 0.37785 0.39038 0.40081 0.40209 0.41330 0.41439 0.42304 0.43328 0.43405 0.43844 0.43930 0.44378 0.44656 0.44884 0.45757 0.45914 0.46215 0.47090 0.49191 0.50362 0.51729 0.52488 0.53205 0.66131 0.94491 0.96529 1.42042 RFO step: Lambda=-6.09945162D-07. 1 2 0.00133181 0.00000096 0.00000035 0.00000009 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 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 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 2.38710 2.44906 2.44690 2.75061 2.68657 2.75468 2.65621 2.61468 2.02369 2.56706 2.57820 2.58919 2.57514 2.78076 2.69960 2.69696 2.66939 2.69581 2.64641 2.07049 2.65373 2.06136 2.67412 2.67109 2.66705 2.06382 2.65335 2.05958 2.06518 2.06594 2.67209 2.06841 2.67937 2.06886 2.67025 2.07022 2.65477 2.06893 2.06771 2.06506 2.06566 1.99366 2.22177 2.21441 2.10343 1.96530 2.05322 2.09298 2.15743 2.06161 2.06414 2.03346 2.16794 2.08179 2.03037 2.09510 2.15751 2.06016 2.11845 2.10425 2.08587 2.20297 1.99435 2.10991 2.08276 2.09052 2.09202 2.08052 2.11063 2.08037 2.08670 2.11611 2.06182 2.09806 2.12310 2.07495 2.10790 2.10030 2.07529 2.12494 2.08295 2.09123 2.11255 2.07940 2.07883 2.09708 2.10728 2.09849 2.08435 2.10035 2.14764 2.01999 2.11549 2.14339 2.02063 2.11916 2.06725 2.11826 2.09767 2.05227 2.12581 2.10509 -1.07432 2.08838 2.00275 -1.11773 2.99015 -0.17888 -0.07747 3.03669 0.10785 -3.03445 -3.10513 0.03576 3.12605 -0.01690 -0.02712 3.11311 0.01537 -3.12546 -3.11541 0.02695 -3.12690 -0.00726 0.01496 -3.13819 3.11991 0.00552 0.00107 -3.14119 0.00035 -3.14083 -3.13996 0.00205 -3.14037 0.00057 0.00251 -3.13974 3.14032 -0.00477 -0.00267 3.13543 3.11522 -0.00537 -0.00364 -3.12424 -3.11920 0.03135 -0.00573 -3.13836 -0.00025 3.14063 -3.14118 -0.00030 0.00059 3.14091 -3.13745 0.00288 3.14011 -0.00078 -0.00190 3.14039 -3.14028 0.00255 0.00174 -3.13862 0.00717 -3.13160 3.12745 -0.01132 -0.00055 3.14128 3.13212 -0.00923 -0.00013 -3.13793 3.13862 0.00082 0.00671 -3.13800 -3.13512 0.00335 -0.01144 3.12641 -3.14085 -0.00301 -0.00717 3.13750 3.13513 -0.00339 0.00006 -0.00006 -0.00006 -0.00002 -0.00008 -0.00022 0.00002 0.00007 -0.00018 0.00004 0.00001 -0.00008 0.00002 0.00008 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00006 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00005 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00025 0.00007 -0.00032 0.00004 -0.00006 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00009 -0.00008 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-0.00002 -0.00004 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00060 0.00080 0.00083 0.00103 -0.00183 -0.00089 -0.00211 -0.00117 0.00032 0.00077 0.00060 0.00105 0.00008 -0.00026 -0.00035 -0.00069 0.00004 -0.00044 0.00045 -0.00004 0.00012 -0.00009 -0.00003 0.00014 0.00057 -0.00036 -0.00006 0.00014 0.00033 0.00035 -0.00021 -0.00019 -0.00026 -0.00024 0.00006 0.00008 0.00023 0.00027 -0.00011 -0.00008 -0.00014 -0.00003 0.00007 0.00019 -0.00045 -0.00038 0.00051 0.00057 0.00002 0.00001 0.00000 0.00000 0.00009 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00003 0.00004 0.00000 0.00007 0.00006 0.00004 -0.00005 -0.00008 -0.00023 -0.00015 -0.00030 -0.00021 -0.00017 -0.00001 -0.00015 0.00001 -0.00017 0.00002 -0.00026 -0.00007 0.00016 0.00000 -0.00001 -0.00017 0.00033 0.00014 0.00012 -0.00007 2.38712 2.44893 2.44677 2.75051 2.68664 2.75436 2.65634 2.61479 2.02324 2.56713 2.57820 2.58907 2.57520 2.78100 2.69962 2.69696 2.66938 2.69580 2.64640 2.07050 2.65374 2.06134 2.67413 2.67115 2.66705 2.06385 2.65335 2.05958 2.06522 2.06596 2.67212 2.06843 2.67944 2.06886 2.67028 2.07022 2.65478 2.06892 2.06772 2.06508 2.06598 1.99359 2.22153 2.21463 2.10307 1.96543 2.05325 2.09289 2.15757 2.06156 2.06406 2.03326 2.16810 2.08182 2.03059 2.09492 2.15747 2.05991 2.11851 2.10445 2.08595 2.20310 1.99413 2.10988 2.08282 2.09048 2.09198 2.08056 2.11064 2.08041 2.08675 2.11602 2.06185 2.09805 2.12309 2.07481 2.10798 2.10036 2.07536 2.12492 2.08291 2.09130 2.11251 2.07937 2.07884 2.09708 2.10726 2.09851 2.08435 2.10033 2.14764 2.01996 2.11553 2.14337 2.02059 2.11922 2.06723 2.11822 2.09773 2.05230 2.12580 2.10508 -1.07373 2.08918 2.00358 -1.11669 2.98832 -0.17977 -0.07958 3.03552 0.10817 -3.03369 -3.10453 0.03680 3.12613 -0.01715 -0.02748 3.11243 0.01541 -3.12590 -3.11497 0.02691 -3.12678 -0.00735 0.01494 -3.13806 3.12048 0.00516 0.00101 -3.14105 0.00067 -3.14048 -3.14018 0.00186 -3.14062 0.00033 0.00257 -3.13966 3.14055 -0.00451 -0.00278 3.13535 3.11508 -0.00540 -0.00357 -3.12405 -3.11964 0.03097 -0.00522 -3.13779 -0.00022 3.14064 -3.14117 -0.00031 0.00067 3.14093 -3.13740 0.00286 3.14009 -0.00080 -0.00195 3.14035 -3.14031 0.00259 0.00173 -3.13855 0.00724 -3.13156 3.12740 -0.01140 -0.00079 3.14113 3.13183 -0.00944 -0.00030 -3.13794 3.13847 0.00084 0.00654 -3.13798 -3.13538 0.00328 -0.01128 3.12641 -3.14086 -0.00318 -0.00684 3.13764 3.13525 -0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000055 0.005549 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.327605e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 12 8 8 10 11 12 9 12 26 10 22 11 23 15 13 14 16 17 18 27 19 28 18 19 20 29 21 30 31 32 24 33 25 34 24 35 25 36 37 38 1.2632 1.296 1.2948 1.4556 1.4217 1.4577 1.4056 1.3836 1.0709 1.3584 1.3643 1.3701 1.3627 1.4715 1.4286 1.4272 1.4126 1.4266 1.4004 1.0957 1.4043 1.0908 1.4151 1.4135 1.4113 1.0921 1.4041 1.0899 1.0928 1.0932 1.414 1.0946 1.4179 1.0948 1.413 1.0955 1.4048 1.0948 1.0942 1.0928 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 10 10 11 9 9 12 10 11 2 2 3 5 5 13 4 4 6 4 4 7 1 1 4 9 9 18 9 9 19 8 8 18 10 10 20 11 11 21 13 13 15 14 14 15 16 16 24 17 17 25 6 6 24 7 7 25 20 20 22 21 21 23 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 12 12 12 26 26 22 23 3 15 15 13 14 14 6 16 16 7 17 17 4 5 5 18 27 27 19 28 28 18 19 19 20 29 29 21 30 30 15 31 31 15 32 32 24 33 33 25 34 34 24 35 35 25 36 36 22 37 37 23 38 38 118.3535 114.2282 127.298 126.8762 120.5177 112.6032 117.6409 119.9191 123.6116 118.1218 118.2666 116.5084 124.2136 119.2779 116.3316 120.0402 123.6163 118.0383 121.3784 120.5644 119.5116 126.2206 114.2678 120.8888 119.3334 119.7777 119.8642 119.2051 120.9304 119.1967 119.5589 121.2444 118.1337 120.21 121.6449 118.8856 120.774 120.3383 118.9056 121.7503 119.3441 119.8189 121.0405 119.1406 119.108 120.1536 120.7381 120.2348 119.4242 120.341 123.051 115.7367 121.2089 122.8074 115.7737 121.4189 118.4445 121.3676 120.1875 117.5867 121.8001 120.6129 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 12 12 10 10 12 12 10 10 11 11 12 12 26 26 9 9 26 26 22 22 10 10 23 23 11 11 2 2 3 3 5 5 14 14 5 5 13 13 4 4 6 6 4 4 7 7 9 9 27 27 9 9 28 28 8 8 19 19 8 8 18 18 10 10 29 29 11 11 30 30 16 16 33 33 17 17 34 34 6 6 35 35 7 7 36 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 12 12 12 12 10 10 22 22 11 11 23 23 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 16 6 16 7 17 7 17 1 5 1 5 13 14 13 14 1 4 1 4 4 16 24 35 4 17 25 36 18 19 18 19 18 27 18 27 19 28 19 28 20 29 20 29 21 30 21 30 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 24 33 24 33 25 34 25 34 22 37 22 37 23 38 23 38 20 37 20 37 21 38 21 -61.5543 119.6555 114.7492 -64.041 171.3229 -10.249 -4.4387 173.9894 6.1794 -173.8614 -177.9106 2.0486 179.1095 -0.9681 -1.5541 178.3683 0.8806 -179.0754 -178.5001 1.5439 -179.1582 -0.4158 0.8573 -179.8053 178.7579 0.3165 0.0614 -179.9769 0.02 -179.9563 -179.9066 0.1172 -179.9298 0.0326 0.1438 -179.8938 179.9269 -0.2735 -0.1527 179.6469 178.4892 -0.3077 -0.2088 -179.0057 -178.7168 1.7964 -0.3281 -179.815 -0.0141 179.9448 -179.9763 -0.0174 0.0335 179.9611 -179.7625 0.165 179.9153 -0.0446 -0.1089 179.9312 -179.9248 0.1462 0.0995 -179.8295 0.411 -179.4272 179.1896 -0.6486 -0.0317 179.9821 179.4574 -0.5287 -0.0074 -179.79 179.8298 0.0473 0.3847 -179.794 -179.6293 0.192 -0.6553 179.1299 -179.9574 -0.1722 -0.4108 179.7656 179.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.21359999999976 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13240 0.85926 0.96685 0.84631 1.29421 1.06656 1.06668 0.42724 0.21907 0.37337 1.13259 0.85895 0.98048 0.90535 1.22758 1.07789 1.04750 0.34963 0.27844 0.34064 1.13259 0.85895 0.98084 0.90528 1.32529 0.98160 1.04573 0.40600 0.22010 0.33863 1.15916 0.83101 0.81201 0.77043 0.94427 0.94869 1.19408 0.11117 0.10416 0.44764 1.15915 0.83107 0.82147 0.77551 0.95282 1.04196 1.11969 0.10831 0.24391 0.41897 1.15973 0.83031 0.88578 0.74760 0.90583 1.10730 0.92056 0.01564 0.27020 0.16013 1.15964 0.83045 0.87369 0.75340 1.09181 0.95120 0.91721 0.31810 -0.04759 0.30093 1.15949 0.83052 0.90059 0.55826 1.03380 0.97082 0.98192 0.18661 0.08645 0.25947 1.17442 0.81403 0.77099 0.31579 0.82416 0.93360 0.81019 -0.09849 -0.17009 0.13263 1.17437 0.81410 0.76671 0.34966 0.82213 0.87752 0.85045 0.06000 0.11218 0.09268 1.17440 0.81412 0.77402 0.28719 0.90156 0.82011 0.82033 0.08405 -0.07599 0.14446 1.17442 0.81423 0.78913 0.17661 0.84706 0.86171 0.80259 0.09906 0.06853 0.13558 1.17430 0.81408 0.74702 0.55899 0.92325 0.90841 0.81357 0.10233 0.15650 0.23361 1.17431 0.81405 0.75036 0.55186 0.94102 0.90892 0.79477 0.00382 0.12111 0.22051 1.17433 0.81399 0.76537 0.35337 0.78488 0.93762 0.87660 -0.03935 -0.17926 0.15803 1.17437 0.81404 0.75849 0.51595 0.89003 0.88280 0.85366 0.09899 0.02842 0.21767 1.17433 0.81408 0.75731 0.50005 0.89065 0.94603 0.79931 0.11892 0.06168 0.20670 1.17437 0.81404 0.75486 0.54647 0.94333 0.90742 0.77389 0.10890 0.12811 0.20126 1.17437 0.81398 0.75357 0.57748 0.93358 0.92110 0.76692 0.09524 0.14768 0.20315 1.17441 0.81412 0.76071 0.50697 0.86017 0.91522 0.83780 0.03556 0.16125 0.12002 1.17442 0.81413 0.76157 0.50015 0.90859 0.92475 0.77834 0.14815 -0.03616 0.19820 1.17442 0.81417 0.76993 0.49771 0.85061 0.87549 0.86229 0.17047 0.16089 0.18720 1.17441 0.81415 0.76922 0.48675 0.91463 0.87754 0.79558 0.16256 0.13719 0.20343 1.17437 0.81415 0.75693 0.50785 0.88451 0.90011 0.84310 0.14544 0.06577 0.08261 1.17435 0.81418 0.75544 0.50738 0.88609 0.94822 0.80035 -0.00873 0.12876 0.17764 0.45948 0.15558 0.51640 0.24079 0.50095 0.18522 0.50513 0.20191 0.51441 0.22468 0.50658 0.21241 0.50637 0.21213 0.51582 0.23796 0.51575 0.23890 0.51505 0.23820 0.51569 0.24052 0.51597 0.24561 0.51558 0.24429 -9.9189 -2.4442 0.9882 10.2633 -174.2206 -121.3453 -143.4982 -10.2674 -5.2017 0.0757 -27.8659 25.0094 2.8565 -10.2674 -5.2017 0.0757 -563.2042 -41.3411 -38.2117 -82.3796 -17.2667 1.5162 -3.1702 6.6211 -3.9268 16.5644 -14683.2413 -2772.7274 -464.7280 -600.2434 200.0730 -161.1761 91.1055 140.9610 65.0032 -2256.1608 -1992.0841 -622.0633 -119.2192 -31.3524 -59.3336 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 0 322.21359999999976 AuxInfo=1/0/N:20,21,24,25,16,17,13,14,18,19,22,23,9,15,10,11,12,6,7,5,4,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1/rA:38O1O1O1NNN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s3;s5;s4s6;s4s7;s1s4s5;s9;s9;s8;s10;s11;s13s15;s14s15;s16;s17;s6;s7;s20s22;s21s23;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683862 0.000000 7.008802 2.283433 0.000000 2.352603 8.765995 8.629653 0.000000 2.361280 6.388162 6.425213 2.386903 0.000000 3.649140 10.755294 10.405334 2.391252 4.539466 0.000000 4.207725 8.232044 8.727452 2.393676 2.572862 4.239799 0.000000 6.683173 1.295988 1.294844 8.011968 5.692234 9.919819 7.810295 0.000000 2.975446 5.032086 5.033120 3.742447 1.405604 5.787806 3.777973 4.289353 0.000000 2.690136 9.950414 9.573510 1.455562 3.683223 1.358428 3.710385 9.093743 4.932387 0.000000 3.691126 9.111754 9.312891 1.421672 2.891127 3.011194 1.370138 8.532508 4.281965 2.470892 0.000000 1.263200 7.505870 7.214309 1.457716 1.383630 3.414742 2.950883 6.665941 2.494856 2.446435 2.580245 0.000000 4.381422 4.173932 4.800456 4.767321 2.410183 6.886880 4.075134 3.767986 1.428566 6.092966 4.950936 3.734420 0.000000 2.902459 4.812955 4.187386 4.478120 2.503686 6.266542 5.056625 3.780795 1.427169 5.389127 5.327593 3.039321 2.464093 0.000000 5.313662 2.375441 2.376270 6.544384 4.221019 8.484608 6.389203 1.471515 2.817839 7.650315 7.068984 5.213514 2.424748 2.438041 0.000000 2.884014 10.380642 9.792094 2.484479 4.391240 2.442419 4.753618 9.438888 5.483227 1.412580 3.553607 3.076033 6.738273 5.697021 8.043716 0.000000 4.829862 10.502112 10.734035 2.483598 4.313589 3.061150 2.429034 9.948758 5.705048 2.865126 1.426564 3.863433 6.332381 6.726791 8.487704 3.841638 0.000000 5.378294 2.774200 3.653052 6.093242 3.708047 8.163823 5.463206 2.489850 2.460908 7.362752 6.347648 4.943881 1.400417 2.845783 1.415081 7.919568 7.731873 0.000000 4.256605 3.654500 2.783444 5.868090 3.764681 7.647309 6.228196 2.493081 2.450468 6.790809 6.644595 4.438780 2.825211 1.404296 1.413482 7.053827 8.057928 2.464821 0.000000 3.982727 11.619947 10.877379 3.761633 5.726414 2.832408 6.025030 10.621542 6.777154 2.422270 4.745849 4.370622 8.074982 6.856810 9.259043 1.411344 4.765628 9.225007 8.179370 0.000000 6.089457 11.009000 11.498591 3.750025 5.180095 4.345180 2.802001 10.601967 6.500538 4.267138 2.437566 5.015085 6.867174 7.672939 9.175486 5.215566 1.404091 8.248392 8.930558 6.099955 0.000000 4.524534 11.914550 11.396727 3.642723 5.790351 1.364323 5.573299 11.011682 6.979348 2.329449 4.296758 4.564583 8.151772 7.296036 9.603225 2.773623 4.107083 9.390345 8.657811 2.428878 5.324797 0.000000 5.569093 8.862144 9.634966 3.649799 3.821546 5.203860 1.362706 8.613335 4.871933 4.833675 2.365749 4.312357 4.850702 6.232179 7.261632 5.878092 2.775651 6.161875 7.298341 7.086214 2.414280 6.484497 0.000000 4.700516 12.351119 11.650103 4.220265 6.333373 2.441488 6.378071 11.370812 7.449698 2.765308 5.054552 4.994587 8.718413 7.593638 9.991717 2.435757 4.882000 9.907639 8.933726 1.414009 6.152409 1.413034 7.355816 0.000000 6.422428 10.262333 11.007796 4.228197 4.999344 5.297390 2.430028 10.004430 6.164233 5.109878 2.807272 5.218347 6.239158 7.475753 8.639338 6.123684 2.446779 7.560515 8.609210 7.172471 1.417863 6.430469 1.404841 7.312742 0.000000 3.238857 6.779506 7.128585 2.418603 1.070892 4.602302 1.621866 6.258087 2.156683 3.859949 2.342217 2.049446 2.611543 3.463156 4.814161 4.741954 3.728614 4.010266 4.606995 6.094612 4.377317 5.933554 2.780333 6.610052 4.022388 0.000000 4.881604 4.833784 5.772439 4.731776 2.610287 6.877781 3.498030 4.651708 2.185140 6.149205 4.593759 3.991951 1.095656 3.454441 3.421176 6.919663 5.886856 2.164644 3.920835 8.287714 6.221593 8.202925 4.029271 8.869069 5.431159 2.341673 0.000000 2.189095 5.785710 4.854071 4.201650 2.757794 5.733695 5.295717 4.666878 2.178519 4.850750 5.284332 2.757710 3.449271 1.090824 3.433917 5.001457 6.613525 3.936494 2.176388 6.046939 7.706137 6.627702 6.576670 6.800937 7.709085 3.820801 4.350541 0.000000 2.740913 9.879166 9.272163 2.709298 4.176822 3.416465 4.798393 8.936234 5.139743 2.177297 3.771856 2.981601 6.377593 5.292993 7.575238 1.092126 4.230387 7.494324 6.594453 2.191346 5.536073 3.864800 5.940934 3.439231 6.304130 4.605013 6.615177 4.627320 0.000000 4.938000 11.258791 11.312047 2.738737 4.927900 2.560226 3.415498 10.615934 6.331063 2.529005 2.194073 4.193932 7.119606 7.197418 9.145510 3.334682 1.089883 8.508932 8.574264 4.005239 2.169155 3.333945 3.865454 4.009587 3.436713 4.523211 6.782391 6.925256 3.898495 0.000000 6.420666 2.428956 3.975304 6.946992 4.592285 9.044212 6.010138 2.689019 3.461667 8.274578 7.036721 5.896083 2.183158 3.938272 2.170824 8.882956 8.372574 1.092848 3.445738 10.213130 8.738493 10.307801 6.506512 10.878388 7.901896 4.709370 2.519730 5.029061 8.456103 9.222987 0.000000 4.717662 3.978127 2.439056 6.600020 4.674507 8.214929 7.201889 2.691480 3.450086 7.367575 7.505307 5.143907 3.918089 2.179566 2.167507 7.494609 8.898889 3.444919 1.093247 8.507357 9.848856 9.113809 8.321468 9.281247 9.606115 5.588823 5.013745 2.528703 7.019109 9.331271 4.331162 0.000000 4.591474 12.108654 11.238832 4.656271 6.460106 3.926936 6.903349 11.068627 7.412140 3.421648 5.657707 5.120886 8.733382 7.361914 9.756755 2.177593 5.672755 9.818505 8.620835 1.094557 6.972733 3.430806 7.964982 2.186228 8.049413 6.896206 9.008881 6.495137 2.534227 4.902265 10.824563 8.855143 0.000000 6.989285 12.097669 12.583914 4.641204 6.242757 4.841345 3.896763 11.693651 7.578528 4.913681 3.431340 5.982885 7.960064 8.724105 10.265770 5.760032 2.163422 9.339659 9.999409 6.459110 1.094792 5.610678 3.415842 6.395855 2.185669 5.465919 7.303027 8.708298 6.148254 2.492485 9.817027 10.901694 7.289171 0.000000 5.415051 12.606886 12.123239 4.478986 6.556591 2.087960 6.179006 11.728268 7.736689 3.301398 4.966736 5.411925 8.855005 8.080169 10.331881 3.868345 4.652673 10.090513 9.418064 3.434872 5.715302 1.095513 6.978475 2.191126 6.826212 6.633761 8.862585 7.439702 4.958854 3.893577 10.978742 9.875415 4.358103 5.890508 0.000000 6.139184 8.326303 9.334134 4.479985 4.099311 6.168168 2.086396 8.227107 4.889583 5.767262 3.329435 4.880034 4.547673 6.308211 6.965384 6.797461 3.869274 5.738527 7.212790 8.056010 3.424703 7.480181 1.094828 8.363613 2.185356 3.032622 3.575594 6.819994 6.778946 4.958792 5.914170 8.279860 8.919150 4.349052 7.961966 0.000000 5.679925 13.342841 12.551168 5.313138 7.405422 3.419743 7.447762 12.331100 8.490140 3.858747 6.115998 6.057449 9.778661 8.560924 10.976184 3.439038 5.844762 10.945305 9.872635 2.192571 7.051685 2.179169 8.388754 1.094185 8.269291 7.698766 9.950336 7.717827 4.365253 4.906140 11.928970 10.154353 2.543015 7.185153 2.530891 9.410055 0.000000 7.494529 10.842936 11.756244 5.319990 5.961173 6.312313 3.411576 10.693855 7.043957 6.184289 3.899547 6.276830 6.958525 8.398525 9.380719 7.181270 3.446947 8.216253 9.466901 8.196495 2.199426 7.398497 2.175156 8.298944 1.092785 4.941768 6.055232 8.700554 7.350230 4.354828 8.437161 10.492343 9.059209 2.546797 7.722821 2.532060 9.221387 0.000000 0.3907892 0.1039829 0.0841198 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= 260 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 12555 LenP2D= 39547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.55D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 260 261 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.98686420202 -1153.13689814665 -0.150033944628 -1153.29891205721 -0.162013910563 -1151.81194361721 1.486968440002 -1153.34669954765 -1.534755930446 -1153.48459128932 -0.137891741665 -1153.49637858305 -0.011787293728 -1153.49847910729 -0.002100524245 -1153.49923622947 -0.000757122175 -1153.49961724575 -0.000381016286 -1153.49962261677 -0.000005371014 -1153.49965790737 -0.000035290608 -1153.49966469091 -0.000006783542 -1153.49966032627 0.000004364640 -1153.49966547699 -0.000005150712 -1153.49966574629 -0.000000269301 -1153.49966576003 -0.000000013742 -1153.49966576124 -0.000000001209 -1153.49966576127 -0.000000000035 -1153.49966576129 -0.000000000017 -1153.49966576 20 1.149092885295e+03 -6.657895982829e+03 2.371696273914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.90240550e+00 -9.61636817e-01 3.88806875e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014839017 0.061810650 0.017575946 0.054516357 -0.073346148 -0.033407334 0.031350926 0.085709963 0.033842182 -0.002515889 -0.010384907 -0.011802678 -0.003863546 -0.003624105 -0.000293236 0.007581398 -0.003723690 0.003990868 0.002435780 0.005904114 -0.001519611 -0.068980034 -0.010381671 -0.000633981 -0.018346873 -0.006070196 -0.002140517 0.000110494 -0.008368650 0.001036847 0.010691854 0.006522695 -0.001975780 -0.006545794 -0.061545636 -0.017186607 -0.005121615 0.000679689 0.000299687 -0.008178604 0.013040479 0.005985379 -0.011689075 -0.000620026 0.000268841 0.009047084 0.000969222 0.008148245 0.000644256 0.007773609 -0.001504040 0.014740522 -0.006932934 -0.003650178 0.013730655 0.006603005 0.002462830 -0.000463936 0.010405870 0.004657079 -0.009803230 -0.002635261 0.004395876 -0.003004388 -0.003795814 -0.003898279 0.006922635 -0.000549103 -0.002708772 -0.008655889 0.002933929 -0.006231072 0.000945416 -0.009976112 -0.001768699 -0.009633315 0.008319152 0.008466216 -0.002592330 -0.002953427 -0.001062719 0.002735287 -0.005599152 -0.002914393 -0.003202500 -0.002299434 -0.001708382 -0.000333276 0.002109554 0.000952420 -0.000521720 0.002063755 0.000955126 -0.000162480 -0.002353827 -0.000931436 -0.000253630 0.001856340 0.001319406 -0.001784212 -0.000145019 0.001171740 0.000502771 0.000636800 0.000896525 -0.001393886 0.000175124 0.000807051 -0.003780702 0.002291048 -0.001630723 0.000032474 -0.004499885 -0.000263827 0.085709963 0.017630342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.52517682964 -1153.52526942161 -0.000092591969 -1153.52526570384 0.000003717771 -1153.52527126841 -0.000005564573 -1153.52551174183 -0.000240473414 -1153.52550887374 0.000002868092 -1153.52549741702 0.000011456717 -1153.52551782132 -0.000020404301 -1153.52551892102 -0.000001099695 -1153.52551893662 -0.000000015607 -1153.52551893705 -0.000000000432 -1153.52551893728 -0.000000000227 -1153.52551893735 -0.000000000065 -1153.52551894 13 1.148227227256e+03 -6.640735953506e+03 2.363620040996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V -18.782032 -18.781836 -18.755292 -14.193599 -14.073232 -14.039867 -14.037451 -14.024909 -10.051160 -10.018163 -10.001723 -9.976042 -9.971281 -9.960679 -9.960547 -9.951101 -9.946802 -9.942611 -9.941621 -9.940193 -9.939207 -9.930382 -9.927473 -9.927421 -9.916957 -1.089902 -0.989058 -0.934092 -0.929628 -0.902170 -0.876351 -0.857704 -0.801994 -0.761728 -0.756251 -0.732492 -0.730294 -0.704429 -0.699075 -0.653076 -0.619336 -0.614198 -0.597630 -0.590668 -0.580623 -0.555520 -0.538854 -0.519549 -0.513254 -0.495689 -0.478997 -0.470364 -0.468105 -0.461594 -0.452024 -0.451217 -0.436161 -0.433285 -0.420364 -0.418000 -0.410561 -0.406417 -0.396325 -0.390158 -0.386705 -0.384163 -0.382179 -0.376351 -0.369035 -0.362268 -0.354327 -0.349623 -0.323173 -0.309300 -0.291345 -0.285959 -0.281551 -0.267219 -0.257451 -0.253464 -0.244759 -0.241507 -0.237338 -0.231067 -0.224530 -0.221127 -0.211981 -0.122248 -0.091494 -0.086030 -0.075172 -0.071773 -0.054789 -0.038990 0.005232 0.052305 0.059190 0.062100 0.073263 0.079122 0.088278 0.094011 0.094670 0.103278 0.107365 0.111304 0.112917 0.113266 0.127864 0.130852 0.139187 0.149388 0.151190 0.160761 0.167069 0.169331 0.178859 0.184365 0.189404 0.193711 0.203112 0.205825 0.214694 0.221105 0.226296 0.232493 0.238864 0.246437 0.250963 0.254828 0.257505 0.265003 0.271669 0.278150 0.284829 0.291567 0.296755 0.305300 0.308334 0.312522 0.317987 0.319823 0.322778 0.326616 0.331292 0.334061 0.337232 0.339159 0.345488 0.349766 0.353994 0.356251 0.358521 0.365526 0.369580 0.373416 0.376630 0.380177 0.385644 0.392603 0.393467 0.402314 0.408251 0.415229 0.419512 0.420167 0.431834 0.434081 0.453703 0.464903 0.466908 0.478028 0.479392 0.486670 0.509292 0.516691 0.524926 0.535376 0.543024 0.547647 0.549932 0.551897 0.563942 0.574108 0.578484 0.583155 0.601060 0.602133 0.604696 0.620658 0.622935 0.637155 0.645139 0.653940 0.661511 0.675168 0.686203 0.690490 0.699288 0.702134 0.710339 0.725081 0.750582 0.783114 0.809628 0.820412 0.828424 0.843705 0.855127 0.868437 0.871687 0.874533 0.885810 0.893748 0.901546 0.909003 0.917133 0.939906 0.947813 0.958926 0.979612 0.985217 0.999089 1.007424 1.037958 1.041226 1.042228 1.086648 1.096657 1.103486 1.124553 1.140594 1.164487 1.197901 1.211958 1.257382 1.274809 1.289564 1.322296 1.333022 1.364770 1.389328 1.428844 1.450456 1.455169 1.473667 1.501846 1.556910 1.584638 1.739543 1.762580 22.253556 22.297834 22.357024 22.418065 22.454104 22.468938 22.519063 22.527404 22.543995 22.557626 22.600456 22.604107 22.608436 22.697796 22.703732 22.708750 22.757596 31.362014 31.471453 31.524111 31.529313 31.575973 41.465677 41.555813 41.573228 29.116953 29.117071 29.116884 22.046917 22.044765 22.042628 22.045094 22.045266 15.958717 15.957419 15.956058 15.956896 15.955783 15.955672 15.954479 15.955828 15.955861 15.954050 15.954230 15.955351 15.955203 15.954335 15.953867 15.954598 15.954104 2.488384 2.276165 2.815508 2.033250 1.848618 2.085868 1.960623 1.641472 1.680066 1.707860 1.811700 1.786571 1.789673 1.633799 1.869674 1.675718 1.680012 1.605144 1.794609 1.499711 1.804737 1.597538 1.360654 1.524990 1.363645 1.589819 1.875658 1.575674 1.367625 1.565795 1.691099 2.000985 1.294364 1.335711 1.346439 1.405933 1.920537 1.335627 1.228385 1.470305 1.502320 1.471706 1.608868 1.610377 1.509562 1.499364 1.227942 1.420709 1.372929 1.378999 1.374029 1.433789 1.289006 2.010137 1.993363 1.615992 2.349502 2.099020 2.160316 1.786967 2.581975 1.658768 2.426677 1.600157 1.693930 1.526091 1.701328 1.405461 1.950964 2.195194 1.867923 1.539399 1.942036 2.010639 1.593335 1.795842 2.126044 1.888076 1.441045 1.328364 1.354820 1.555533 1.605878 1.576399 1.424017 1.879454 1.949883 1.447573 1.850118 1.839667 1.657642 2.309974 1.509673 1.698899 1.600107 1.186479 1.386994 1.639532 1.444035 1.487360 1.423724 1.902145 1.423865 1.364591 1.819868 1.325586 1.405078 1.519976 1.292346 1.758516 2.041421 1.772779 1.540476 1.659056 1.973729 1.635842 1.468629 1.619673 1.679519 1.676783 1.734268 1.811810 1.731920 1.585986 1.772274 2.032368 1.821654 1.690598 1.750931 2.149549 1.919581 1.697362 1.983380 1.747396 1.772322 1.769681 2.062260 2.197475 2.086849 2.352988 2.312837 2.170978 2.233227 2.208749 1.977450 2.183920 2.077058 1.759388 2.541801 2.581337 2.325197 2.156073 2.305133 2.504482 2.318132 2.653466 2.088970 2.338890 2.379015 2.990541 2.367850 2.141241 2.254885 3.301648 2.043832 2.475553 2.381388 2.049236 2.336878 2.388683 2.323509 2.588959 2.516546 2.286478 2.400232 2.349225 2.513406 2.305527 2.601513 2.603095 2.544876 2.533679 2.402276 2.782983 2.851673 2.740779 2.724649 2.793809 2.653687 2.767104 2.654232 2.744702 2.760840 2.818020 2.859840 2.923441 2.700241 2.874022 2.834992 3.061492 2.949882 2.747764 2.703009 2.701272 2.883567 2.753830 2.762033 2.614901 2.711200 2.756159 2.725509 2.798105 2.836493 2.970978 3.468598 3.485638 3.270086 3.140036 2.990527 4.099803 3.488540 3.804552 4.880680 4.419793 5.112045 5.350755 57.407746 57.407636 57.406163 57.395703 57.408293 57.405681 57.399698 57.399115 57.412275 57.406528 57.394984 57.392455 57.392575 57.387066 57.394996 57.388433 57.383045 80.066710 80.071405 80.069988 80.071260 80.069873 105.852022 105.843852 105.838517 1.148227227256D+03 PT8613S 2018-03-17T01:19:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N N N N C C C C C C C C C C C C C C 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0.000014183 0.000001289 0.000002660 0.000004244 -0.000023112 0.000009258 -0.000029270 -0.000022028 -0.000025782 0.000002230 -0.000000471 0.000005433 -0.000020180 0.000012964 0.000099183 0.000157521 0.000004636 0.000004741 -0.000009444 -0.000001746 0.000003576 -0.000004796 -0.000000839 0.000016194 0.000010171 0.000017161 -0.000009615 -0.000011608 -0.000003658 0.000011982 -0.000012959 -0.000006603 0.000005435 0.000007536 -0.000005038 0.000001073 0.000006984 0.000005720 -0.000006211 0.000001167 0.000002457 0.000000108 -0.000002067 0.000006391 0.000004330 0.000012435 -0.000001332 -0.000002342 0.000010869 0.000009874 -0.000003636 -0.000007057 -0.000000593 322.21359999999976 AuxInfo=1/0/N:20,21,24,25,16,17,13,14,18,19,22,23,9,15,10,11,12,6,7,5,4,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1/rA:38O1O1O1NNN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s3;s5;s4s6;s4s7;s1s4s5;s9;s9;s8;s10;s11;s13s15;s14s15;s16;s17;s6;s7;s20s22;s21s23;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000270430 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.21359999999976 0 1 AuxInfo=1/0/N:20,21,24,25,16,17,13,14,18,19,22,23,9,15,10,11,12,6,7,5,4,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1/rA:38O1O1O1NNN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s3;s5;s4s6;s4s7;s1s4s5;s9;s9;s8;s10;s11;s13s15;s14s15;s16;s17;s6;s7;s20s22;s21s23;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11101.inp" -scrdir="/scratch/" chk=000270430-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 000270430 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 16 16 16 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000058 0.086040 0.022992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.362289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.3631139538 276 652 276 87 87 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 38 38 38 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 0 322.21359999999976 AuxInfo=1/0/N:20,21,24,25,16,17,13,14,18,19,22,23,9,15,10,11,12,6,7,5,4,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1/rA:38O1O1O1NNN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s3;s5;s4s6;s4s7;s1s4s5;s9;s9;s8;s10;s11;s13s15;s14s15;s16;s17;s6;s7;s20s22;s21s23;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683862 0.000000 7.008802 2.283434 0.000000 2.352602 8.765995 8.629653 0.000000 2.361280 6.388162 6.425212 2.386902 0.000000 3.649139 10.755294 10.405334 2.391252 4.539466 0.000000 4.207725 8.232044 8.727451 2.393676 2.572862 4.239799 0.000000 6.683173 1.295987 1.294845 8.011968 5.692235 9.919819 7.810295 0.000000 2.975446 5.032086 5.033120 3.742447 1.405605 5.787806 3.777974 4.289353 0.000000 2.690136 9.950414 9.573510 1.455562 3.683223 1.358428 3.710386 9.093743 4.932387 0.000000 3.691126 9.111754 9.312891 1.421673 2.891127 3.011194 1.370138 8.532508 4.281966 2.470892 0.000000 1.263199 7.505871 7.214309 1.457715 1.383631 3.414742 2.950884 6.665942 2.494856 2.446435 2.580245 0.000000 4.381422 4.173932 4.800456 4.767321 2.410183 6.886880 4.075134 3.767986 1.428566 6.092966 4.950936 3.734420 0.000000 2.902459 4.812955 4.187386 4.478119 2.503686 6.266541 5.056625 3.780796 1.427169 5.389127 5.327593 3.039321 2.464093 0.000000 5.313662 2.375441 2.376270 6.544384 4.221020 8.484608 6.389203 1.471515 2.817839 7.650316 7.068984 5.213515 2.424748 2.438042 0.000000 2.884015 10.380643 9.792094 2.484479 4.391241 2.442419 4.753619 9.438889 5.483227 1.412579 3.553607 3.076032 6.738274 5.697021 8.043717 0.000000 4.829861 10.502112 10.734034 2.483598 4.313589 3.061150 2.429034 9.948758 5.705048 2.865126 1.426563 3.863433 6.332381 6.726791 8.487704 3.841638 0.000000 5.378294 2.774200 3.653052 6.093241 3.708047 8.163823 5.463205 2.489850 2.460908 7.362752 6.347648 4.943881 1.400417 2.845784 1.415081 7.919569 7.731872 0.000000 4.256606 3.654500 2.783443 5.868090 3.764681 7.647309 6.228197 2.493081 2.450468 6.790810 6.644595 4.438781 2.825210 1.404297 1.413482 7.053828 8.057928 2.464821 0.000000 3.982727 11.619947 10.877379 3.761633 5.726415 2.832409 6.025030 10.621542 6.777154 2.422270 4.745849 4.370621 8.074982 6.856810 9.259044 1.411344 4.765627 9.225007 8.179370 0.000000 6.089457 11.009001 11.498591 3.750026 5.180095 4.345179 2.802002 10.601967 6.500539 4.267138 2.437566 5.015086 6.867175 7.672939 9.175487 5.215566 1.404090 8.248392 8.930559 6.099954 0.000000 4.524534 11.914550 11.396727 3.642724 5.790352 1.364324 5.573300 11.011683 6.979349 2.329450 4.296758 4.564583 8.151773 7.296036 9.603226 2.773623 4.107084 9.390345 8.657812 2.428878 5.324798 0.000000 5.569093 8.862144 9.634965 3.649799 3.821546 5.203860 1.362705 8.613336 4.871933 4.833676 2.365749 4.312357 4.850702 6.232179 7.261632 5.878092 2.775651 6.161874 7.298341 7.086214 2.414281 6.484498 0.000000 4.700516 12.351120 11.650103 4.220266 6.333374 2.441489 6.378072 11.370813 7.449699 2.765308 5.054552 4.994587 8.718413 7.593638 9.991718 2.435758 4.882001 9.907639 8.933727 1.414008 6.152409 1.413034 7.355817 0.000000 6.422427 10.262333 11.007795 4.228197 4.999344 5.297389 2.430028 10.004430 6.164233 5.109878 2.807272 5.218347 6.239158 7.475752 8.639338 6.123683 2.446779 7.560514 8.609210 7.172471 1.417864 6.430470 1.404841 7.312743 0.000000 3.238857 6.779507 7.128585 2.418603 1.070892 4.602302 1.621866 6.258087 2.156683 3.859949 2.342216 2.049446 2.611543 3.463156 4.814161 4.741954 3.728613 4.010266 4.606996 6.094612 4.377317 5.933555 2.780333 6.610052 4.022388 0.000000 4.881604 4.833784 5.772439 4.731776 2.610287 6.877781 3.498030 4.651708 2.185141 6.149206 4.593759 3.991952 1.095657 3.454441 3.421176 6.919663 5.886856 2.164644 3.920835 8.287714 6.221594 8.202925 4.029271 8.869070 5.431159 2.341674 0.000000 2.189095 5.785710 4.854071 4.201649 2.757794 5.733695 5.295717 4.666878 2.178518 4.850749 5.284332 2.757710 3.449270 1.090823 3.433917 5.001458 6.613525 3.936494 2.176388 6.046939 7.706137 6.627703 6.576670 6.800938 7.709085 3.820801 4.350541 0.000000 2.740912 9.879166 9.272163 2.709297 4.176822 3.416466 4.798394 8.936235 5.139744 2.177297 3.771857 2.981600 6.377594 5.292992 7.575238 1.092126 4.230388 7.494324 6.594453 2.191346 5.536073 3.864801 5.940934 3.439232 6.304130 4.605013 6.615177 4.627320 0.000000 4.938000 11.258790 11.312047 2.738737 4.927899 2.560225 3.415498 10.615934 6.331063 2.529005 2.194072 4.193931 7.119606 7.197418 9.145510 3.334682 1.089883 8.508932 8.574264 4.005239 2.169155 3.333945 3.865454 4.009588 3.436713 4.523210 6.782391 6.925256 3.898496 0.000000 6.420666 2.428956 3.975304 6.946992 4.592285 9.044212 6.010138 2.689019 3.461667 8.274578 7.036721 5.896084 2.183158 3.938273 2.170824 8.882957 8.372574 1.092848 3.445738 10.213131 8.738493 10.307802 6.506512 10.878389 7.901896 4.709370 2.519730 5.029060 8.456104 9.222987 0.000000 4.717663 3.978126 2.439056 6.600020 4.674507 8.214930 7.201889 2.691481 3.450086 7.367575 7.505307 5.143907 3.918089 2.179567 2.167508 7.494610 8.898889 3.444920 1.093247 8.507357 9.848857 9.113810 8.321468 9.281248 9.606115 5.588823 5.013745 2.528703 7.019109 9.331271 4.331162 0.000000 4.591474 12.108655 11.238831 4.656271 6.460106 3.926937 6.903350 11.068627 7.412141 3.421648 5.657707 5.120886 8.733382 7.361913 9.756756 2.177594 5.672756 9.818505 8.620835 1.094558 6.972733 3.430806 7.964982 2.186229 8.049413 6.896206 9.008882 6.495137 2.534228 4.902265 10.824563 8.855143 0.000000 6.989285 12.097669 12.583914 4.641205 6.242757 4.841345 3.896763 11.693651 7.578529 4.913681 3.431340 5.982885 7.960064 8.724105 10.265770 5.760031 2.163421 9.339659 9.999409 6.459110 1.094792 5.610678 3.415842 6.395855 2.185669 5.465919 7.303027 8.708298 6.148254 2.492485 9.817027 10.901694 7.289171 0.000000 5.415050 12.606885 12.123238 4.478985 6.556591 2.087959 6.179006 11.728268 7.736688 3.301397 4.966735 5.411924 8.855004 8.080168 10.331881 3.868345 4.652673 10.090512 9.418064 3.434871 5.715301 1.095512 6.978474 2.191126 6.826211 6.633760 8.862585 7.439701 4.958854 3.893577 10.978742 9.875415 4.358103 5.890507 0.000000 6.139183 8.326303 9.334134 4.479985 4.099311 6.168167 2.086395 8.227108 4.889583 5.767262 3.329434 4.880034 4.547674 6.308211 6.965385 6.797461 3.869273 5.738527 7.212791 8.056010 3.424704 7.480181 1.094827 8.363613 2.185356 3.032622 3.575595 6.819994 6.778946 4.958791 5.914170 8.279860 8.919150 4.349052 7.961964 0.000000 5.679924 13.342840 12.551168 5.313138 7.405422 3.419743 7.447763 12.331100 8.490140 3.858747 6.115998 6.057448 9.778660 8.560923 10.976184 3.439038 5.844763 10.945305 9.872635 2.192570 7.051684 2.179169 8.388754 1.094184 8.269291 7.698766 9.950337 7.717827 4.365253 4.906141 11.928970 10.154353 2.543015 7.185153 2.530891 9.410055 0.000000 7.494528 10.842936 11.756244 5.319990 5.961173 6.312313 3.411575 10.693855 7.043958 6.184289 3.899547 6.276830 6.958525 8.398525 9.380719 7.181269 3.446947 8.216252 9.466901 8.196495 2.199426 7.398497 2.175156 8.298945 1.092785 4.941768 6.055232 8.700554 7.350230 4.354828 8.437161 10.492343 9.059210 2.546798 7.722821 2.532060 9.221388 0.000000 C17H13N5O3 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 0 322.21359999999976 AuxInfo=1/0/N:20,21,24,25,16,17,13,14,18,19,22,23,9,15,10,11,12,6,7,5,4,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1/rA:38O1O1O1NNN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s3;s5;s4s6;s4s7;s1s4s5;s9;s9;s8;s10;s11;s13s15;s14s15;s16;s17;s6;s7;s20s22;s21s23;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907892 0.1039829 0.0841198 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= 15576 NPrTT= 81567 LenC2= 12555 LenP2D= 39547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.55D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 260 260 261 261 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.99925149725 -1153.13449553202 -0.135244034770 -1153.30096264176 -0.166467109743 -1151.56109085339 1.739871788370 -1153.34613466681 -1.785043813421 -1153.47777496858 -0.131640301766 -1153.47506572646 0.002709242119 -1153.46533542326 0.009730303197 -1153.52423415128 -0.058898728020 -1153.52516930440 -0.000935153118 -1153.52532548642 -0.000156182018 -1153.52534331035 -0.000017823938 -1153.52551080461 -0.000167494260 -1153.52550865297 0.000002151648 -1153.52551150884 -0.000002855877 -1153.52551115670 0.000000352142 -1153.52551164112 -0.000000484419 -1153.52551189309 -0.000000251971 -1153.52551189464 -0.000000001548 -1153.52551189477 -0.000000000132 -1153.52551189482 -0.000000000048 -1153.52551189 21 1.148227268523e+03 -6.640735978940e+03 2.363620084568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270965. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.23D+03 2.79D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.83D+02 9.62D+00. 114 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.89D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.94D-03 5.60D-03. 104 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.44D-07 5.71D-05. 28 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.85D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.13D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 591 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.808 3.889 275.958 -5.293 8.840 114.090 724.988 25.199 620.584 -15.584 35.154 210.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4074.800S 2018-03-17T01:37:04.000+01:00 -18.78203 -18.78184 -18.75529 -14.19360 -14.07324 -14.03987 -14.03745 -14.02490 -10.05116 -10.01816 -10.00172 -9.97604 -9.97128 -9.96067 -9.96055 -9.95110 -9.94680 -9.94262 -9.94162 -9.94019 -9.93920 -9.93038 -9.92747 -9.92742 -9.91695 -1.08990 -0.98906 -0.93409 -0.92963 -0.90217 -0.87635 -0.85770 -0.80199 -0.76173 -0.75625 -0.73249 -0.73029 -0.70443 -0.69908 -0.65308 -0.61934 -0.61420 -0.59763 -0.59067 -0.58062 -0.55552 -0.53885 -0.51955 -0.51325 -0.49569 -0.47900 -0.47036 -0.46810 -0.46159 -0.45202 -0.45122 -0.43616 -0.43328 -0.42036 -0.41800 -0.41056 -0.40642 -0.39633 -0.39016 -0.38670 -0.38416 -0.38218 -0.37635 -0.36903 -0.36227 -0.35433 -0.34962 -0.32317 -0.30930 -0.29134 -0.28596 -0.28155 -0.26722 -0.25745 -0.25346 -0.24476 -0.24151 -0.23734 -0.23107 -0.22453 -0.22113 -0.21198 -0.12225 -0.09150 -0.08603 -0.07517 -0.07177 -0.05479 -0.03899 0.00523 0.05231 0.05919 0.06210 0.07326 0.07912 0.08828 0.09401 0.09467 0.10328 0.10736 0.11130 0.11292 0.11327 0.12786 0.13085 0.13919 0.14939 0.15119 0.16077 0.16707 0.16934 0.17886 0.18436 0.18938 0.19371 0.20310 0.20581 0.21470 0.22111 0.22630 0.23248 0.23885 0.24644 0.25096 0.25483 0.25749 0.26503 0.27169 0.27814 0.28484 0.29156 0.29674 0.30531 0.30834 0.31254 0.31800 0.31982 0.32278 0.32661 0.33129 0.33406 0.33724 0.33916 0.34549 0.34978 0.35399 0.35626 0.35853 0.36552 0.36957 0.37343 0.37664 0.38019 0.38565 0.39262 0.39348 0.40232 0.40826 0.41524 0.41952 0.42016 0.43186 0.43409 0.45372 0.46489 0.46692 0.47803 0.47940 0.48667 0.50930 0.51670 0.52493 0.53538 0.54304 0.54764 0.54993 0.55191 0.56396 0.57411 0.57848 0.58316 0.60107 0.60215 0.60470 0.62067 0.62294 0.63717 0.64514 0.65395 0.66150 0.67517 0.68620 0.69049 0.69928 0.70213 0.71035 0.72509 0.75058 0.78311 0.80963 0.82041 0.82844 0.84371 0.85512 0.86843 0.87168 0.87454 0.88581 0.89374 0.90155 0.90900 0.91713 0.93991 0.94782 0.95893 0.97960 0.98520 0.99909 1.00743 1.03795 1.04121 1.04221 1.08665 1.09666 1.10350 1.12456 1.14058 1.16448 1.19789 1.21196 1.25738 1.27480 1.28956 1.32230 1.33301 1.36477 1.38933 1.42884 1.45045 1.45515 1.47367 1.50185 1.55691 1.58465 1.73953 1.76258 22.25356 22.29783 22.35702 22.41806 22.45411 22.46894 22.51906 22.52741 22.54400 22.55763 22.60046 22.60411 22.60844 22.69780 22.70373 22.70875 22.75760 31.36201 31.47145 31.52411 31.52931 31.57597 41.46568 41.55581 41.57323 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 O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.261832 -0.225866 -0.221319 -0.324531 -0.470086 0.019988 -0.252318 0.018116 0.474008 0.092010 0.298548 0.231862 -0.416449 -0.304571 0.390326 -0.231693 -0.256022 -0.347781 -0.368367 -0.176868 -0.178768 -0.360420 -0.307819 -0.164484 -0.187911 0.421915 0.237210 0.312454 0.265278 0.261824 0.283330 0.283344 0.245851 0.245450 0.249615 0.247993 0.237500 0.240486 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 23 24 25 O O O N N N N N C C C C C C C C C C C C C C C C C -0.261832 -0.225866 -0.221319 -0.324531 -0.048171 0.019988 -0.252318 0.018116 0.474008 0.092010 0.298548 0.231862 -0.179239 0.007883 0.390326 0.033584 0.005801 -0.064451 -0.085024 0.068983 0.066682 -0.110806 -0.059826 0.073016 0.052575 0.00000 -4.65600061e+00 1.22066506e+00 -7.22229585e-01 4.00808382e+02 3.88915690e+00 2.75957740e+02 -5.29287155e+00 8.84006068e+00 1.14090156e+02 -5.1946 0.0004 0.0007 0.0009 2.7944 8.3979 21.0657 28.1385 39.3846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9885 27.9035 39.3509 51.8243 56.5843 73.4050 79.1710 87.8856 101.4010 160.2778 171.0192 192.2050 211.5953 232.9646 274.9018 316.9312 319.5809 352.8377 404.7464 410.1900 411.3224 414.9171 417.1569 432.6048 505.1958 507.3122 512.6299 540.4934 607.7891 617.0983 623.9742 634.8436 664.3987 668.5693 688.3603 705.0533 732.6062 740.7764 744.7016 761.2986 774.3766 782.1053 813.4320 833.7201 835.6870 871.4949 876.7712 895.4335 941.2215 952.1022 955.7979 962.7297 980.8335 985.6266 992.0839 997.7063 1000.1897 1002.1529 1007.5555 1042.9313 1050.3504 1088.9572 1091.2445 1096.4309 1101.4460 1116.7480 1164.6995 1167.5282 1176.8404 1185.7514 1224.5213 1228.1054 1280.7905 1291.9853 1298.1573 1311.4524 1315.0514 1332.8744 1341.0191 1350.4811 1394.5513 1413.9269 1421.3533 1438.3294 1447.9324 1458.5068 1491.2028 1559.9836 1568.5353 1574.9654 1577.7102 1595.5986 1601.7835 1624.6323 1666.8879 2720.7382 3138.2061 3140.0952 3144.1536 3152.5233 3153.2653 3172.7576 3176.4817 3184.5151 3185.0844 3187.6917 3201.8004 3205.4905 5.0164 7.0824 5.6926 6.4524 5.2183 6.6678 6.1679 5.8557 6.6615 8.0834 7.9007 7.7960 5.3308 6.1057 5.8347 6.4180 6.5740 7.3557 5.5951 4.2139 4.1910 6.3348 3.0353 5.7947 3.8534 3.2924 5.2851 3.5920 7.8660 7.1295 7.1429 6.9909 7.2974 4.7776 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