Gaussian 09 GINC-KIMIK2119 CBGUSER 000123630 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.19579999999985 0 1 AuxInfo=1/0/N:17,20,19,14,16,15,12,13,18,11,10,9,8,7,4,5,6,2,3,1/E:(18,19)/CRV:2.3,3.3,6.3,9.3,11.2,12.2,15.1,17.1,18.1,19.1/rA:32SO1O1O1OO1NNN2N2CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s9;s1;s1s7;s7s11;s12;s4s7s14;s8s11;s11;s5s6s13;s8;s10s19;s12;s13;s14;s14;s16;s16;s17;s17;s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16249.inp" -scrdir="/scratch/" chk=000123630.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123630 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 2 3 11 12 15 18 30 18 12 13 15 9 16 19 10 20 13 16 17 14 21 18 22 15 23 24 25 26 27 28 29 20 31 32 1.4499 1.4512 1.8505 1.786 1.21 1.3555 0.9809 1.2221 1.471 1.4504 1.3626 1.3383 1.4497 1.3554 1.3285 1.3672 1.5409 1.5293 1.5366 1.5333 1.0935 1.4945 1.0976 1.5411 1.0933 1.0924 1.0963 1.0961 1.0967 1.0938 1.0953 1.3722 1.0806 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 11 18 12 12 13 9 9 16 8 9 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 23 4 4 7 8 8 8 11 11 25 11 11 11 27 27 28 5 5 6 8 8 20 10 10 19 1 1 1 1 1 1 5 7 7 7 8 8 8 9 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 18 18 18 19 19 19 20 20 20 3 11 12 11 12 12 30 13 15 15 16 19 19 10 20 13 16 17 16 17 17 7 14 21 14 21 21 11 18 22 18 22 22 15 23 24 23 24 24 7 14 14 11 25 26 25 26 26 27 28 29 28 29 29 6 13 13 20 31 31 19 32 32 120.4564 109.3935 109.6793 108.7592 110.1432 95.5347 111.9336 122.6711 95.4712 126.5349 120.3416 112.267 127.3909 106.9392 107.8944 101.5411 110.0303 109.1082 112.0144 113.9352 109.8729 98.5806 121.3253 114.222 87.3639 112.6129 116.6823 106.4017 107.4559 106.7835 115.986 111.6335 108.1154 86.0782 115.0462 116.3248 113.5811 114.2357 109.9193 132.8204 135.8395 91.0283 111.4698 106.8243 107.4941 111.161 112.5137 107.0833 110.7134 113.4055 111.7405 105.3678 107.16 108.07 124.2638 110.6832 125.0529 103.2631 123.8064 132.929 109.6363 121.9738 128.3898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 30 30 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 9 9 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 21 21 21 7 7 11 11 22 22 12 12 23 23 24 24 8 8 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 13 16 17 13 16 17 13 16 17 7 14 21 7 14 21 7 14 21 6 13 1 14 21 1 14 21 11 18 22 11 18 22 4 14 4 14 10 10 11 25 26 11 25 26 20 31 20 31 20 19 32 7 18 22 7 18 22 7 18 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 4 7 4 7 4 7 10 32 10 32 -149.8508 91.356 -29.256 76.7498 -42.0435 -162.6555 -36.7222 -155.5155 83.8725 145.0204 -122.8373 25.3983 -80.1839 11.9584 160.194 32.1306 124.2729 -87.4915 0.1957 -179.9289 -21.1445 -142.4359 99.674 119.377 -1.9144 -119.8045 -5.0073 -129.8514 114.3452 -133.0386 102.1173 -13.6861 -172.277 1.903 -34.0426 140.1373 -179.8007 -0.052 89.7112 -148.6759 -34.0251 -89.9962 31.6167 146.2675 0.0502 179.6502 179.7773 -0.6227 0.0304 0.0001 -179.9055 27.5948 147.0234 -88.5444 144.9586 -95.6127 28.8194 -89.5462 29.8824 154.3146 -67.2109 173.7274 53.6324 -179.3651 61.5732 -58.5219 52.9394 -66.1223 173.7826 -66.3335 51.8571 174.3014 46.3372 164.5278 -73.0279 172.9581 -68.8512 53.593 -96.754 149.0053 18.4056 1.6889 -112.5518 116.8485 115.7459 1.5053 -129.0944 -175.7782 4.096 65.3687 -114.7571 -60.8581 119.0161 172.0496 -1.8216 -72.2871 113.8417 54.8816 -118.9896 -0.0297 179.8682 -179.5757 0.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9981 LenP2D= 32443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.59D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00178 0.00227 0.00407 0.00719 0.00771 0.01242 0.01571 0.01807 0.02259 0.02322 0.02393 0.02531 0.03010 0.03244 0.03302 0.03965 0.04204 0.04367 0.04415 0.04756 0.04808 0.05366 0.05404 0.05587 0.05677 0.06153 0.06338 0.06471 0.06998 0.07092 0.07229 0.07581 0.08046 0.09154 0.09696 0.09975 0.12049 0.13190 0.13613 0.15531 0.15632 0.15976 0.16003 0.16033 0.16105 0.16491 0.16675 0.17455 0.19137 0.21311 0.22768 0.24083 0.24923 0.24974 0.25479 0.25694 0.26953 0.27624 0.28063 0.29000 0.31307 0.32106 0.32919 0.33954 0.34001 0.34055 0.34147 0.34181 0.34402 0.34416 0.34460 0.34768 0.35791 0.35992 0.36415 0.38181 0.40031 0.45477 0.47073 0.48755 0.50296 0.51159 0.54272 0.55168 0.57109 0.60993 0.94384 0.95020 0.99468 RFO step: Lambda=-2.27357765D-07. 1 2 3 0.00211736 0.00000290 0.00000000 0.00000186 0.00000048 0.00000048 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.07310 3.10301 4.01117 3.79321 2.33546 2.64524 1.88123 2.34847 2.74579 2.77425 2.72681 2.67387 2.76838 2.60665 2.54723 2.64119 2.98320 2.90926 2.87914 2.92894 2.07369 2.90065 2.09124 2.94756 2.07885 2.08514 2.08814 2.09869 2.08542 2.08480 2.09121 2.64556 2.05245 2.05257 2.15862 1.97502 1.94647 1.86367 1.85727 1.56946 1.92308 2.17613 1.63165 2.26416 2.08980 1.93059 2.26213 1.85661 1.90231 1.79356 1.83780 1.80113 1.90604 2.04346 2.04678 1.74679 1.97654 1.83815 1.57749 2.10430 2.17607 1.93971 1.95108 1.85551 1.93800 1.90641 1.86942 1.49072 2.02220 1.99285 2.01890 1.95963 1.94173 2.28533 2.42026 1.57715 1.99319 1.87517 1.90107 1.89673 1.89757 1.89823 1.95222 1.92480 1.92325 1.87888 1.89159 1.89140 2.16067 1.90275 2.21959 1.82908 2.15294 2.30111 1.90617 2.11501 2.26201 -2.33358 1.95450 -0.20114 1.51705 -0.47805 -2.63370 -0.35292 -2.34802 1.77952 2.50467 -2.12383 0.30989 -1.37817 0.27652 2.71024 0.49793 2.15262 -1.69685 -0.00130 -3.12397 -0.63069 -2.61529 1.36989 1.90298 -0.08162 -2.37963 0.37372 -1.80245 2.44639 -1.93292 2.17409 0.13975 -3.03254 0.08110 -0.54787 2.56578 3.10974 0.00355 0.93834 3.04333 -1.18649 -2.24627 -0.14128 1.91209 0.00014 3.13269 -3.10155 0.03101 -0.00579 0.00611 -3.13547 0.10243 2.28595 -1.93939 2.04728 -2.05238 0.00546 -1.85681 0.32671 2.38456 -1.44514 2.74511 0.68161 2.92263 0.82969 -1.23381 0.54516 -1.54778 2.67191 -1.23844 0.85196 2.93934 0.71651 2.80690 -1.38890 3.03413 -1.15866 0.92872 -1.68986 2.56233 0.27168 0.07560 -1.95540 2.03715 2.31905 0.28805 -2.00259 -2.78243 0.37889 1.32363 -1.79823 -0.75653 2.40479 3.03350 -0.07613 -1.21549 1.95807 1.03890 -2.07072 -0.00370 3.13788 -3.13516 0.00642 0.00005 0.00002 -0.00009 0.00010 -0.00005 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00007 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00004 0.00004 -0.00006 0.00006 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00002 0.00004 0.00012 -0.00048 0.00003 -0.00004 0.00000 -0.00001 0.00006 -0.00002 -0.00010 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00005 0.00006 0.00001 0.00010 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00007 0.00009 -0.00031 -0.00002 0.00013 0.00004 0.00010 -0.00009 0.00006 0.00016 0.00004 0.00004 -0.00013 -0.00004 0.00004 -0.00003 0.00010 -0.00006 -0.00017 0.00000 0.00017 0.00009 0.00004 0.00003 -0.00006 -0.00009 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00011 -0.00013 0.00000 -0.00004 0.00003 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00011 0.00004 0.00000 -0.00014 0.00002 -0.00003 -0.00008 0.00000 0.00007 0.00000 0.00005 -0.00004 0.00005 -0.00014 0.00009 -0.00002 0.00009 -0.00006 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0.00071 0.00094 0.00087 0.00087 0.00110 0.00103 0.00046 0.00069 0.00062 -0.00032 -0.00034 -0.00033 -0.00019 -0.00021 -0.00020 -0.00020 -0.00022 -0.00021 0.00073 0.00098 0.00065 0.00090 0.00078 0.00103 -0.00039 0.00020 -0.00029 0.00029 -0.00032 0.00026 0.00033 0.00008 0.00000 -0.00025 3.07305 3.10294 4.01069 3.79341 2.33544 2.64536 1.88125 2.34848 2.74580 2.77432 2.72698 2.67397 2.76832 2.60669 2.54716 2.64123 2.98324 2.90923 2.87914 2.92885 2.07371 2.90053 2.09121 2.94748 2.07884 2.08515 2.08812 2.09869 2.08539 2.08477 2.09125 2.64548 2.05246 2.05257 2.15861 1.97513 1.94642 1.86372 1.85720 1.56939 1.92297 2.17617 1.63157 2.26382 2.08964 1.93068 2.26220 1.85645 1.90245 1.79361 1.83802 1.80123 1.90584 2.04356 2.04661 1.74688 1.97654 1.83815 1.57755 2.10429 2.17597 1.93975 1.95117 1.85545 1.93796 1.90626 1.86956 1.49076 2.02227 1.99278 2.01889 1.95962 1.94172 2.28530 2.42026 1.57716 1.99311 1.87513 1.90112 1.89670 1.89767 1.89822 1.95231 1.92484 1.92307 1.87900 1.89152 1.89142 2.16054 1.90294 2.21953 1.82905 2.15290 2.30119 1.90614 2.11497 2.26207 -2.33436 1.95384 -0.20176 1.51613 -0.47886 -2.63446 -0.35376 -2.34874 1.77884 2.50490 -2.12348 0.31009 -1.37804 0.27676 2.71034 0.49809 2.15289 -1.69673 -0.00155 -3.12399 -0.62983 -2.61446 1.37080 1.90321 -0.08141 -2.37934 0.37210 -1.80410 2.44457 -1.93385 2.17313 0.13861 -3.03224 0.08089 -0.54802 2.56511 3.10919 0.00322 0.93892 3.04380 -1.18602 -2.24596 -0.14108 1.91229 0.00014 3.13299 -3.10130 0.03155 -0.00526 0.00556 -3.13580 0.10379 2.28742 -1.93788 2.04884 -2.05072 0.00717 -1.85563 0.32799 2.38589 -1.44258 2.74778 0.68425 2.92511 0.83229 -1.23124 0.54789 -1.54493 2.67472 -1.23773 0.85290 2.94021 0.71737 2.80801 -1.38787 3.03458 -1.15797 0.92934 -1.69018 2.56198 0.27136 0.07541 -1.95561 2.03695 2.31885 0.28783 -2.00280 -2.78170 0.37987 1.32429 -1.79733 -0.75575 2.40582 3.03311 -0.07593 -1.21578 1.95837 1.03858 -2.07046 -0.00337 3.13796 -3.13516 0.00617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.008995 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.921596e-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 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 2 3 11 12 15 18 30 18 12 13 15 9 16 19 10 20 13 16 17 14 21 18 22 15 23 24 25 26 27 28 29 20 31 32 1.6262 1.642 2.1226 2.0073 1.2359 1.3998 0.9955 1.2428 1.453 1.4681 1.443 1.4149 1.465 1.3794 1.3479 1.3977 1.5786 1.5395 1.5236 1.5499 1.0974 1.535 1.1066 1.5598 1.1001 1.1034 1.105 1.1106 1.1036 1.1032 1.1066 1.4 1.0861 1.0862 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 11 18 12 12 13 9 9 16 8 9 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 23 4 4 7 8 8 8 11 11 25 11 11 11 27 27 28 5 5 6 8 8 20 10 10 19 1 1 1 1 1 1 5 7 7 7 8 8 8 9 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 18 18 18 19 19 19 20 20 20 3 11 12 11 12 12 30 13 15 15 16 19 19 10 20 13 16 17 16 17 17 7 14 21 14 21 21 11 18 22 18 22 22 15 23 24 23 24 24 7 14 14 11 25 26 25 26 26 27 28 29 28 29 29 6 13 13 20 31 31 19 32 32 123.6799 113.1604 111.5243 106.7807 106.4135 89.9234 110.1843 124.6831 93.4869 129.7265 119.7368 110.6147 129.6106 106.3759 108.9942 102.7635 105.2982 103.1974 109.2079 117.0817 117.2716 100.0838 113.2475 105.3183 90.3833 120.5677 124.6797 111.1373 111.7888 106.3128 111.0394 109.2295 107.1101 85.412 115.8635 114.182 115.6742 112.2788 111.2528 130.9396 138.6709 90.3639 114.2017 107.4391 108.9234 108.6745 108.7228 108.7606 111.854 110.2828 110.1943 107.652 108.3802 108.3693 123.797 109.0198 127.173 104.7988 123.3546 131.8441 109.2153 121.1814 129.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 30 30 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 9 9 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 21 21 21 7 7 11 11 22 22 12 12 23 23 24 24 8 8 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 13 16 17 13 16 17 13 16 17 7 14 21 7 14 21 7 14 21 6 13 1 14 21 1 14 21 11 18 22 11 18 22 4 14 4 14 10 10 11 25 26 11 25 26 20 31 20 31 20 19 32 7 18 22 7 18 22 7 18 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 4 7 4 7 4 7 10 32 10 -133.7044 111.9848 -11.5246 86.9205 -27.3903 -150.8997 -20.2209 -134.5318 101.9589 143.507 -121.6865 17.7553 -78.9631 15.8434 155.2852 28.5294 123.3359 -97.2223 -0.0746 -178.9905 -36.1357 -149.845 78.4888 109.0327 -4.6765 -136.3427 21.4126 -103.2727 140.1679 -110.7483 124.5664 8.007 -173.7518 4.6469 -31.3904 147.0082 178.1751 0.2035 53.7628 174.3697 -67.9806 -128.7018 -8.0949 109.5548 0.0078 179.4901 -177.7059 1.7765 -0.3316 0.3501 -179.6494 5.8686 130.9752 -111.1187 117.3005 -117.5929 0.3131 -106.3874 18.7192 136.6253 -82.8002 157.2832 39.0535 167.4543 47.5377 -70.692 31.2354 -88.6811 153.0891 -70.9574 48.8136 168.4117 41.0527 160.8237 -79.5782 173.8428 -66.3863 53.2118 -96.8221 146.8105 15.5663 4.3314 -112.036 116.7198 132.8717 16.5043 -114.7399 -159.4216 21.709 75.8386 -103.0307 -43.3462 137.7844 173.8065 -4.3617 -69.6425 112.1893 59.5245 -118.6436 -0.212 179.7875 -179.6316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.19579999999985 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74093 1.22753 0.97538 1.00615 1.14301 0.42342 1.79996 1.80012 1.80016 0.20815 0.20887 0.20698 0.75032 0.74590 0.75972 0.42094 0.46704 0.18349 1.13254 0.85904 0.95623 1.04012 1.13474 1.19548 1.07667 0.37478 0.42743 0.34824 1.13255 0.85901 0.95776 1.03999 1.22899 1.16940 1.00355 0.45006 0.41210 0.29466 1.13248 0.85919 0.97799 0.83163 1.07806 1.26884 1.05296 0.29231 0.40051 0.26713 1.13227 0.85944 0.94907 0.87064 1.22737 1.01256 1.24360 0.45049 0.19471 0.46653 1.13252 0.85912 0.98020 0.83952 1.04565 1.31179 1.02948 0.25773 0.42326 0.29346 1.15929 0.83073 0.83721 0.69511 1.00861 1.01411 1.06113 0.18629 0.15812 0.18713 1.15926 0.83085 0.85507 0.61684 1.01891 0.97989 1.09300 0.12684 0.04480 0.32350 1.16019 0.82982 0.92870 0.85785 0.91684 0.93088 0.95137 0.06634 0.13268 0.25142 1.16001 0.83004 0.91633 0.78449 0.92154 1.07431 0.85908 0.09642 0.21459 0.21272 1.17433 0.81376 0.70709 0.65969 0.87161 0.82104 0.90571 0.02857 0.06398 0.06976 1.17428 0.81392 0.73475 0.67721 0.86306 0.82107 0.95778 0.00553 0.06064 0.24671 1.17421 0.81396 0.73150 0.59907 0.85074 0.84764 0.96088 0.00055 0.02382 0.13521 1.17424 0.81411 0.73362 0.66361 0.85774 0.93056 0.90713 0.11411 0.17760 0.16567 1.17448 0.81403 0.79407 0.21422 0.82089 0.87887 0.81970 0.12734 0.11522 0.09587 1.17422 0.81411 0.73083 0.65374 0.77279 0.97886 0.92464 0.02673 0.24526 0.15019 1.17415 0.81424 0.71893 0.72780 0.95328 0.92035 0.87005 0.23563 0.19062 0.14641 1.17453 0.81383 0.81112 0.16364 0.81427 0.88346 0.78338 0.12514 0.11723 0.14291 1.17426 0.81430 0.76475 0.41440 0.87021 0.93777 0.84351 0.03592 0.15069 0.18506 1.17433 0.81421 0.77105 0.48588 0.95132 0.84053 0.84954 0.15908 0.08346 0.20853 0.50864 0.15111 0.50791 0.17240 0.50879 0.22302 0.50350 0.19730 0.50987 0.20558 0.50642 0.18637 0.51331 0.22772 0.50517 0.18964 0.51042 0.25471 0.47373 0.12951 0.51138 0.20634 0.51364 0.21700 -1.0604 7.1648 2.4703 7.6526 -148.0390 -114.8432 -127.0166 23.9956 -3.1287 -5.8896 -18.0727 15.1230 2.9497 23.9956 -3.1287 -5.8896 45.4708 97.7468 -12.1772 -45.8891 40.2515 45.3560 2.7931 17.6857 -2.1493 23.4841 -4722.3459 -1429.3308 -570.0692 263.0114 -1.1201 -13.9593 -5.9811 -36.8237 5.6466 -1018.7904 -875.2059 -425.1269 -64.0351 16.7268 12.6437 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 0 288.19579999999985 AuxInfo=1/0/N:17,20,19,14,16,15,12,13,18,11,10,9,8,7,4,5,6,2,3,1/E:(18,19)/CRV:2.3,3.3,6.3,9.3,11.2,12.2,15.1,17.1,18.1,19.1/rA:32SO1O1O1OO1NNN2N2CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s9;s1;s1s7;s7s11;s12;s4s7s14;s8s11;s11;s5s6s13;s8;s10s19;s12;s13;s14;s14;s16;s16;s17;s17;s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626212 0.000000 1.642042 2.881410 0.000000 4.403616 5.935964 4.121434 0.000000 5.025560 5.964759 5.854132 5.036416 0.000000 4.632165 5.345893 5.807799 4.749588 2.332212 0.000000 2.676146 3.998108 3.330778 2.438571 3.663211 2.888584 0.000000 3.547139 4.140296 3.701978 6.157295 4.638553 5.775888 4.852968 0.000000 3.249604 3.364511 3.456385 6.728929 5.664441 6.377007 5.260048 1.414949 0.000000 4.553476 4.415228 4.700616 8.030890 6.603190 7.484619 6.584857 2.212343 1.347934 0.000000 2.122620 3.140913 3.035518 4.394629 3.083987 3.456414 2.513719 2.522969 3.044669 4.274072 0.000000 2.007283 3.011484 2.930561 3.338852 4.788162 3.656932 1.453012 5.131062 5.139966 6.461315 2.919470 0.000000 2.911738 4.179143 3.641112 3.244951 2.390815 2.491130 1.468072 3.869013 4.566839 5.804444 1.578642 2.587303 0.000000 2.981178 4.113459 3.114212 2.618285 5.794299 4.753477 2.131585 6.061471 6.093248 7.428285 4.086613 1.549929 3.518459 0.000000 3.378921 4.823952 3.402999 1.235874 4.753235 4.110430 1.442967 5.658285 6.050831 7.390019 3.649183 2.109130 2.635375 1.559780 0.000000 2.932575 4.017680 3.090038 4.752106 3.640198 4.712735 3.556742 1.464964 2.490890 3.596901 1.539516 4.098344 2.541923 4.936200 4.316611 0.000000 2.881576 3.124429 4.173412 5.735023 3.261598 3.430670 3.551414 2.929210 3.190848 4.162328 1.523576 3.681484 2.646386 5.109214 4.881754 2.615515 0.000000 4.120744 5.063471 5.107287 4.240923 1.399803 1.242755 2.486806 4.751235 5.520657 6.629654 2.566723 3.528063 1.534955 4.589307 3.717518 3.611783 2.860522 0.000000 4.921138 5.395525 5.013832 7.267873 5.178152 6.670257 6.078356 1.379378 2.297632 2.280642 3.717646 6.467034 4.943022 7.400207 6.885577 2.574007 3.872179 5.608566 0.000000 5.400625 5.512492 5.498223 8.332070 6.375732 7.658923 7.019674 2.202068 2.235335 1.397658 4.602099 7.166396 6.008488 8.135504 7.841359 3.645910 4.512849 6.694782 1.399972 0.000000 2.529265 2.955216 3.775436 4.276715 5.041023 3.509239 2.221974 5.654732 5.547099 6.803498 3.384452 1.097350 3.161837 2.354134 3.056375 4.760517 3.702410 3.706390 6.961344 7.569111 0.000000 3.571300 4.998355 3.853809 2.884661 2.490270 3.235769 2.071842 3.928422 4.849324 6.041548 2.206240 3.360720 1.106635 3.921637 2.705812 2.483517 3.456147 2.140149 4.867776 6.070713 4.108752 0.000000 3.924443 4.832666 4.149090 3.142303 6.476561 5.126301 2.886174 7.120067 7.116003 8.443707 5.039501 2.258325 4.347563 1.100080 2.264931 5.990829 5.929137 5.194748 8.461294 9.185344 2.669459 4.787989 0.000000 2.940333 4.049846 2.570812 3.051077 6.483716 5.682864 2.913122 5.984634 5.877887 7.173088 4.391172 2.240740 4.114631 1.103410 2.226071 4.990885 5.496867 5.375853 7.327578 7.958451 3.079821 4.400453 1.818703 0.000000 3.906496 5.033002 4.044057 4.856061 3.081225 4.644676 3.902431 2.082643 3.382099 4.289009 2.163451 4.747449 2.651833 5.532629 4.635802 1.104996 3.095170 3.435043 2.679748 3.991270 5.410095 2.271959 6.549392 5.699311 0.000000 2.825897 4.135658 2.399175 4.222362 4.381179 5.272068 3.498882 2.105890 2.833884 3.984122 2.168209 3.982986 2.850576 4.494008 3.896474 1.110581 3.494275 4.194760 3.208580 4.166168 4.828352 2.593150 5.586071 4.362906 1.801047 0.000000 3.128894 3.183610 4.633922 5.802228 3.392445 2.837365 3.429009 4.014199 4.152964 5.128183 2.188804 3.410967 2.809292 4.936542 4.843848 3.560481 1.103556 2.681662 4.972398 5.567729 3.136216 3.811022 5.594428 5.483739 3.995601 4.328954 0.000000 2.870562 2.636221 4.131252 6.443089 4.329131 4.460537 4.292347 2.758816 2.553966 3.396171 2.168811 4.121990 3.561335 5.527523 5.530271 2.937430 1.103227 3.950872 3.679549 3.982106 4.092951 4.326099 6.365961 5.746872 3.631805 3.735098 1.781378 0.000000 3.907365 4.191775 5.046570 6.285508 2.834464 3.576878 4.247562 3.012882 3.580590 4.325730 2.170237 4.631101 3.068056 6.015880 5.576744 2.840128 1.106619 2.916355 3.596533 4.346300 4.671906 3.679672 6.837763 6.442143 2.960929 3.889662 1.792370 1.791981 0.000000 5.851333 6.657722 6.786544 5.814137 0.995507 2.436565 4.424813 5.454225 6.451756 7.313553 3.947793 5.497080 3.274711 6.543673 5.535711 4.570340 3.845558 1.977908 5.882250 7.035201 5.604215 3.442369 7.131504 7.307716 3.992697 5.360007 3.805234 4.898541 3.285446 0.000000 5.622463 6.259760 5.682268 7.373583 4.943876 6.741937 6.361571 2.174798 3.332265 3.348419 4.132422 6.963782 5.101004 7.853844 7.138496 2.919130 4.355549 5.619187 1.086109 2.273379 7.497993 4.852006 8.908173 7.855190 2.586676 3.570383 5.426063 4.389343 3.870017 5.591603 0.000000 6.464428 6.479811 6.539417 9.381581 7.231901 8.607396 8.092567 3.269188 3.257396 2.169150 5.656337 8.243080 7.044755 9.219100 8.918316 4.690459 5.465007 7.652486 2.253526 1.086173 8.618163 7.079764 10.268319 9.024809 4.930837 5.201725 6.495202 4.901438 5.194781 7.824739 2.817065 0.000000 0.4712841 0.2528321 0.2066915 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9880 LenP2D= 31794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.95D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1379.18131020755 -1378.60490955499 0.576400652556 -1379.62084931728 -1.015939762287 -1379.70668283828 -0.085833521007 -1379.83170192120 -0.125019082916 -1379.85683950258 -0.025137581376 -1379.85982372991 -0.002984227335 -1379.86001326963 -0.000189539714 -1379.86004758808 -0.000034318450 -1379.86005238458 -0.000004796503 -1379.86007361856 -0.000021233982 -1379.86007225739 0.000001361169 -1379.86007422923 -0.000001971835 -1379.86007429221 -0.000000062978 -1379.86007436250 -0.000000070296 -1379.86007436588 -0.000000003378 -1379.86007436600 -0.000000000119 -1379.86007436607 -0.000000000068 -1379.86007436603 0.000000000035 -1379.86007437 19 1.377371124878e+03 -7.075018272602e+03 2.400936258337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 2818572288 MDV= 2453119049 LenX= 2453119049 LenY= 2453064784 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17206156e-01 2.81885927e+00 9.71907318e-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 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.046446224 0.064136171 0.033955900 0.115956596 -0.053571164 0.132761206 -0.004380404 -0.078142404 -0.165955329 -0.031469526 0.015991753 -0.036550348 0.022381351 0.014000693 -0.017289717 -0.025456977 0.009537402 0.021838716 0.011270951 0.023794113 0.008667739 -0.030557064 0.030771093 -0.006113984 -0.002578736 -0.045013506 -0.019228915 0.018163487 -0.023201954 -0.000654249 0.006567727 0.052568815 -0.001554010 -0.048541827 0.017078797 0.019329804 -0.005737817 -0.002424212 0.000508560 -0.011821106 -0.018514733 0.003687286 -0.001471980 -0.036242688 0.008059337 0.001258975 -0.000812431 -0.009527286 -0.010119763 -0.005563772 0.008289056 0.006604879 -0.002641822 -0.001741389 0.000625490 0.024621661 0.007799786 0.029485740 0.009488198 0.016127534 0.010302418 -0.004608767 0.004904924 0.003929915 0.002372897 -0.009098839 -0.001200634 -0.004173747 0.004911954 0.002807478 -0.003063219 -0.004649820 -0.006724148 0.005487301 0.001511912 -0.002812058 -0.005863939 -0.002577926 -0.005081295 0.000749855 0.004368739 0.004940035 -0.004806570 -0.002368409 -0.000099148 0.004951144 -0.003972012 -0.004840893 0.010626247 0.002298425 0.000221852 0.002839627 0.000506677 0.004822711 -0.000370837 0.001754678 0.165955329 0.031712306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1379.96267599779 -1379.96380308328 -0.001127085487 -1379.96378143803 0.000021645245 -1379.96381896559 -0.000037527554 -1379.96382984676 -0.000010881170 -1379.96405033394 -0.000220487188 -1379.96404801845 0.000002315493 -1379.96405090761 -0.000002889155 -1379.96405071546 0.000000192147 -1379.96405097895 -0.000000263495 -1379.96405098255 -0.000000003591 -1379.96405098432 -0.000000001776 -1379.96405098442 -0.000000000102 -1379.96405098442 0.000000000005 -1379.96405098442 -0.000000000006 -1379.96405098 15 1.374710172159e+03 -6.911769210801e+03 2.321779618551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 2818572288 MDV= 2453119049 LenX= 2453119049 LenY= 2453064784 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.278334 -18.853394 -18.811100 -18.793291 -18.778318 -18.777652 -14.102058 -14.082639 -14.066683 -14.034573 -10.080667 -10.047227 -10.016164 -10.011184 -10.006405 -9.989430 -9.968253 -9.954154 -9.942304 -9.925404 -7.871708 -5.892456 -5.889674 -5.887556 -1.059932 -1.017923 -1.006819 -0.982572 -0.971835 -0.939752 -0.887052 -0.864992 -0.811084 -0.757039 -0.740626 -0.693822 -0.684679 -0.675663 -0.620920 -0.601515 -0.584851 -0.580937 -0.541678 -0.524073 -0.513670 -0.497870 -0.491587 -0.473231 -0.465645 -0.460987 -0.448383 -0.444412 -0.431241 -0.421884 -0.419481 -0.410849 -0.407438 -0.397708 -0.390599 -0.387974 -0.383462 -0.378518 -0.371865 -0.363603 -0.360619 -0.358735 -0.318875 -0.291020 -0.281790 -0.278350 -0.273884 -0.258687 -0.255392 -0.252339 -0.250561 -0.246459 -0.231712 -0.231219 -0.118657 -0.091895 -0.071286 -0.068845 -0.063068 -0.039606 -0.014656 -0.006825 -0.001487 0.033749 0.044611 0.047822 0.063335 0.074194 0.079075 0.084746 0.087972 0.096389 0.101029 0.111390 0.114229 0.117408 0.123178 0.135861 0.140548 0.157250 0.164525 0.169180 0.172997 0.181260 0.187101 0.194118 0.197009 0.207033 0.215575 0.232885 0.239961 0.247337 0.253681 0.266058 0.283197 0.284678 0.289129 0.292542 0.307146 0.320666 0.328703 0.335273 0.338661 0.348767 0.353498 0.360029 0.367083 0.370595 0.380747 0.396040 0.401615 0.415792 0.422533 0.430368 0.436983 0.445017 0.450613 0.474330 0.477089 0.496583 0.512114 0.518517 0.528711 0.534138 0.545153 0.554478 0.569331 0.572817 0.590355 0.602166 0.612108 0.619604 0.631199 0.633197 0.670831 0.676545 0.683446 0.711031 0.726606 0.740001 0.758959 0.763031 0.771141 0.777445 0.785042 0.798931 0.815395 0.830982 0.840083 0.853120 0.868913 0.878389 0.889314 0.902643 0.907415 0.926396 0.943217 0.951842 0.979066 0.982378 1.003429 1.005903 1.041925 1.080039 1.093731 1.104403 1.130396 1.136002 1.150763 1.180831 1.195196 1.216206 1.227779 1.278262 1.328963 1.363043 1.391933 1.473588 1.483150 1.514087 1.541995 1.620753 1.640022 1.678601 5.110407 5.176261 5.203673 7.371538 22.327944 22.356310 22.386671 22.465982 22.480618 22.566856 22.584471 22.610294 22.614652 22.635047 31.334338 31.425781 31.461887 31.507528 41.415772 41.429924 41.440661 41.494076 41.497786 191.601422 121.097584 29.115906 29.116598 29.116845 29.118652 29.119234 22.044419 22.044268 22.048100 22.047305 15.956198 15.957236 15.956849 15.956413 15.959400 15.956500 15.955791 15.955098 15.955019 15.955015 18.403781 17.464366 17.471661 17.475970 2.512462 1.913155 2.446859 2.849390 2.530492 2.177009 2.853630 1.993282 1.567622 1.749350 1.849824 1.790726 1.772959 1.766607 1.755940 2.146646 1.648129 1.997307 1.619357 1.481733 1.584262 1.231751 1.392638 1.339959 1.595305 1.887681 2.094137 1.747318 1.505745 1.570386 1.577228 1.733017 1.784618 1.871076 1.639700 1.722786 2.090489 1.885522 1.520700 1.547934 1.505352 1.473797 2.400115 2.019495 2.013869 2.027129 1.994942 2.275103 2.192938 2.252584 2.197562 1.652991 2.111353 2.244913 2.760229 2.413231 2.412763 2.195285 2.487130 2.525579 1.733589 2.295736 1.655033 1.809098 1.864262 1.646954 1.770779 1.791812 1.670840 1.736147 1.591440 1.684107 1.676805 1.633571 1.401487 1.565743 1.642867 1.478798 1.953975 1.495769 1.559010 1.449973 1.614354 1.735132 1.693925 1.591581 1.529326 1.991595 2.318944 1.559892 1.861574 1.836757 2.136343 1.646114 2.007832 1.802567 1.753900 1.555330 1.866889 1.813437 1.819902 1.891260 1.645747 1.923784 2.029267 2.223039 1.970774 2.061269 2.321549 2.372904 2.261155 1.985019 2.018767 1.991024 2.032112 2.950977 2.861319 2.307314 1.990927 2.178523 2.528061 3.076557 2.173061 2.105823 2.388658 2.328040 2.508829 2.323127 2.365417 2.364522 2.582586 2.324788 2.579083 2.406632 2.328113 2.247818 2.492464 2.404169 2.529789 2.666215 2.645060 2.630746 2.500880 2.767652 2.681351 2.749253 2.926355 2.825826 2.737171 2.810448 2.761972 2.755389 2.769546 2.818263 2.879836 2.792379 2.970698 3.122944 2.893432 3.008422 2.835017 3.057064 2.898226 2.887057 2.766726 2.760004 2.861828 2.847245 2.910055 2.943834 3.050943 2.971394 3.170077 3.214456 3.376346 3.376030 3.865739 4.048737 3.983799 4.412207 4.534831 4.976554 4.968881 5.167003 13.892765 13.879845 13.811153 29.710495 57.407740 57.407685 57.406659 57.404394 57.407029 57.392231 57.392139 57.392634 57.397097 57.377038 80.109969 80.063450 80.075024 80.046250 105.855187 105.852718 105.852290 105.844767 105.841717 495.345254 1.374710172159D+03 PT6528S 2017-08-27T07:57:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 1.131923 -0.545253 -0.548086 -0.161091 -0.406672 -0.172726 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74110 1.22727 0.97893 1.00469 1.14319 0.60085 1.79762 1.79778 1.79487 0.21006 0.21022 0.20812 0.69731 0.69666 0.68775 0.51370 0.52483 0.21945 1.13289 0.85885 0.98440 1.02225 1.18287 1.17616 0.88864 0.46413 0.46791 0.32770 1.13287 0.85890 0.97969 1.02250 1.21770 1.13009 0.90408 0.50043 0.45308 0.34028 1.13255 0.85912 0.98361 0.84154 1.05349 1.25878 1.05903 0.34960 0.40433 0.22139 1.13236 0.85937 0.95311 0.88942 1.22476 0.99750 1.22462 0.46900 0.20863 0.45698 1.13256 0.85909 0.98205 0.84874 1.03297 1.30235 1.03315 0.29121 0.43892 0.26684 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0.89401 0.87103 0.02510 0.15835 0.20533 1.17440 0.81429 0.77212 0.49005 0.95937 0.82470 0.82222 0.14251 0.11064 0.19012 0.50650 0.17107 0.50470 0.19036 0.50485 0.21757 0.49696 0.19611 0.50811 0.23638 0.49844 0.18542 0.50780 0.24509 0.49854 0.19443 0.50346 0.26291 0.46906 0.13618 0.50803 0.21326 0.50913 0.22238 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 S O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.945577 -0.505802 -0.539621 -0.163429 -0.415750 -0.187887 -0.159501 -0.081872 -0.045709 -0.082494 -0.007543 -0.288636 -0.173352 -0.533015 0.183149 -0.415547 -0.729548 0.167600 -0.179455 -0.300429 0.322435 0.304941 0.277578 0.306931 0.255505 0.316137 0.247109 0.307034 0.233635 0.394759 0.278709 0.268491 0.00000 -7.28703808e-01 2.80230226e+00 -3.32795003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8522 7.1227 -0.8459 7.4081 -132.6220 -116.4680 -135.0619 22.5263 -15.8425 -1.1901 -4.5714 11.5826 -7.0112 22.5263 -15.8425 -1.1901 15.5014 104.4674 -57.0375 -42.2879 31.4916 -26.8629 20.3826 28.5277 -21.0641 18.7290 -4286.2062 -1618.9351 -955.2120 209.4138 -223.9840 -126.2316 53.5684 -87.3025 3.5350 -972.3484 -996.2140 -509.6316 -70.7242 -36.2367 -11.5902 0 -1379.964051 4.524E-9 4.038E-5 -3.3987196,8.6114102,-5.2126906,16.7477719,-11.7785208,-0.884798 C01 [X(C10H12N4O5S1)] -0.7287038 2.8023023 -0.332795 @ 0.000110518 0.000104667 -0.000002960 0.000023288 -0.000013746 0.000047506 0.000003317 0.000001219 -0.000011869 0.000032179 -0.000019022 0.000046277 0.000010826 0.000047399 -0.000023197 0.000002419 0.000008168 -0.000012382 0.000025450 0.000044081 0.000106888 0.000067827 0.000044227 -0.000000306 -0.000015236 -0.000055148 0.000051758 -0.000067773 -0.000010506 -0.000088185 -0.000023151 -0.000091513 0.000058195 -0.000123150 -0.000014123 -0.000056797 -0.000005559 0.000040436 0.000000039 -0.000029342 0.000047103 0.000057587 -0.000068769 -0.000039085 -0.000118435 -0.000002411 -0.000018445 0.000003942 0.000008806 -0.000006374 0.000019404 0.000003137 -0.000065024 -0.000029136 0.000052010 -0.000046146 -0.000044238 -0.000016037 0.000068177 0.000048753 -0.000001200 0.000003456 0.000005911 0.000004000 -0.000022820 -0.000007868 0.000012566 -0.000022273 -0.000006029 0.000029224 -0.000006494 -0.000003407 0.000017079 -0.000011664 0.000012366 -0.000005424 0.000000321 -0.000030920 -0.000007192 0.000014673 0.000004078 -0.000014133 0.000010193 -0.000002525 -0.000011642 0.000008348 -0.000021823 -0.000007328 -0.000000099 -0.000009538 -0.000004474 0.000000646 0.000001244 0.000000175 -0.000000633 0.000005665 288.19579999999985 AuxInfo=1/0/N:17,20,19,14,16,15,12,13,18,11,10,9,8,7,4,5,6,2,3,1/E:(18,19)/CRV:2.3,3.3,6.3,9.3,11.2,12.2,15.1,17.1,18.1,19.1/rA:32SO1O1O1OO1NNN2N2CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s9;s1;s1s7;s7s11;s12;s4s7s14;s8s11;s11;s5s6s13;s8;s10s19;s12;s13;s14;s14;s16;s16;s17;s17;s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000123630 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.19579999999985 0 1 AuxInfo=1/0/N:17,20,19,14,16,15,12,13,18,11,10,9,8,7,4,5,6,2,3,1/E:(18,19)/CRV:2.3,3.3,6.3,9.3,11.2,12.2,15.1,17.1,18.1,19.1/rA:32SO1O1O1OO1NNN2N2CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s9;s1;s1s7;s7s11;s12;s4s7s14;s8s11;s11;s5s6s13;s8;s10s19;s12;s13;s14;s14;s16;s16;s17;s17;s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18228.inp" -scrdir="/scratch/" chk=000123630-Freq.chk nprocshared=8 mem=21GB #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 000123630 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000084 0.108892 0.030451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.3153442944 232 540 232 78 78 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 32 32 32 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 0 288.19579999999985 AuxInfo=1/0/N:17,20,19,14,16,15,12,13,18,11,10,9,8,7,4,5,6,2,3,1/E:(18,19)/CRV:2.3,3.3,6.3,9.3,11.2,12.2,15.1,17.1,18.1,19.1/rA:32SO1O1O1OO1NNN2N2CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s9;s1;s1s7;s7s11;s12;s4s7s14;s8s11;s11;s5s6s13;s8;s10s19;s12;s13;s14;s14;s16;s16;s17;s17;s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626213 0.000000 1.642042 2.881411 0.000000 4.403617 5.935964 4.121434 0.000000 5.025560 5.964759 5.854132 5.036416 0.000000 4.632165 5.345893 5.807799 4.749587 2.332212 0.000000 2.676145 3.998108 3.330778 2.438571 3.663212 2.888584 0.000000 3.547139 4.140297 3.701978 6.157295 4.638553 5.775888 4.852968 0.000000 3.249604 3.364511 3.456385 6.728930 5.664441 6.377008 5.260049 1.414949 0.000000 4.553476 4.415228 4.700616 8.030890 6.603190 7.484619 6.584857 2.212342 1.347933 0.000000 2.122621 3.140914 3.035519 4.394629 3.083987 3.456414 2.513720 2.522969 3.044669 4.274071 0.000000 2.007282 3.011484 2.930561 3.338853 4.788163 3.656933 1.453012 5.131062 5.139966 6.461315 2.919471 0.000000 2.911738 4.179143 3.641111 3.244951 2.390815 2.491131 1.468073 3.869013 4.566839 5.804444 1.578642 2.587303 0.000000 2.981178 4.113459 3.114213 2.618286 5.794299 4.753477 2.131584 6.061471 6.093249 7.428285 4.086613 1.549929 3.518459 0.000000 3.378921 4.823951 3.402998 1.235875 4.753234 4.110430 1.442966 5.658285 6.050831 7.390019 3.649183 2.109130 2.635375 1.559780 0.000000 2.932575 4.017680 3.090038 4.752106 3.640198 4.712735 3.556742 1.464964 2.490890 3.596901 1.539515 4.098343 2.541922 4.936200 4.316611 0.000000 2.881576 3.124429 4.173412 5.735024 3.261597 3.430671 3.551415 2.929210 3.190848 4.162327 1.523576 3.681484 2.646387 5.109215 4.881753 2.615514 0.000000 4.120744 5.063471 5.107287 4.240923 1.399803 1.242754 2.486806 4.751235 5.520657 6.629653 2.566723 3.528063 1.534956 4.589307 3.717518 3.611782 2.860522 0.000000 4.921138 5.395525 5.013832 7.267873 5.178153 6.670257 6.078356 1.379378 2.297632 2.280641 3.717646 6.467034 4.943022 7.400207 6.885577 2.574007 3.872179 5.608566 0.000000 5.400625 5.512493 5.498224 8.332071 6.375733 7.658924 7.019675 2.202068 2.235334 1.397657 4.602099 7.166396 6.008489 8.135504 7.841359 3.645911 4.512849 6.694783 1.399972 0.000000 2.529264 2.955215 3.775436 4.276715 5.041023 3.509240 2.221974 5.654733 5.547100 6.803498 3.384453 1.097350 3.161838 2.354134 3.056375 4.760517 3.702410 3.706390 6.961344 7.569111 0.000000 3.571300 4.998355 3.853809 2.884661 2.490270 3.235769 2.071843 3.928422 4.849324 6.041547 2.206240 3.360721 1.106635 3.921637 2.705812 2.483516 3.456147 2.140149 4.867775 6.070713 4.108753 0.000000 3.924443 4.832666 4.149090 3.142304 6.476562 5.126301 2.886173 7.120068 7.116003 8.443707 5.039502 2.258326 4.347564 1.100080 2.264932 5.990829 5.929137 5.194748 8.461294 9.185344 2.669459 4.787990 0.000000 2.940332 4.049845 2.570812 3.051078 6.483716 5.682864 2.913122 5.984634 5.877887 7.173088 4.391172 2.240740 4.114631 1.103410 2.226071 4.990884 5.496867 5.375853 7.327577 7.958451 3.079821 4.400454 1.818704 0.000000 3.906496 5.033003 4.044057 4.856061 3.081225 4.644677 3.902432 2.082643 3.382098 4.289009 2.163451 4.747449 2.651833 5.532629 4.635802 1.104996 3.095169 3.435043 2.679748 3.991270 5.410095 2.271958 6.549393 5.699311 0.000000 2.825897 4.135659 2.399175 4.222362 4.381179 5.272068 3.498882 2.105890 2.833884 3.984122 2.168209 3.982986 2.850575 4.494008 3.896473 1.110581 3.494275 4.194760 3.208580 4.166168 4.828352 2.593149 5.586071 4.362906 1.801046 0.000000 3.128894 3.183610 4.633922 5.802228 3.392445 2.837366 3.429009 4.014199 4.152964 5.128183 2.188803 3.410967 2.809292 4.936542 4.843848 3.560481 1.103556 2.681662 4.972398 5.567729 3.136216 3.811022 5.594428 5.483739 3.995601 4.328954 0.000000 2.870562 2.636220 4.131252 6.443089 4.329132 4.460538 4.292347 2.758817 2.553966 3.396170 2.168811 4.121990 3.561336 5.527523 5.530271 2.937430 1.103227 3.950872 3.679549 3.982107 4.092951 4.326099 6.365962 5.746872 3.631805 3.735098 1.781378 0.000000 3.907366 4.191775 5.046570 6.285509 2.834465 3.576879 4.247563 3.012883 3.580591 4.325730 2.170238 4.631102 3.068056 6.015880 5.576744 2.840128 1.106619 2.916356 3.596533 4.346301 4.671906 3.679672 6.837764 6.442144 2.960930 3.889662 1.792370 1.791982 0.000000 5.851332 6.657722 6.786543 5.814136 0.995506 2.436565 4.424813 5.454224 6.451756 7.313552 3.947793 5.497080 3.274711 6.543673 5.535710 4.570339 3.845558 1.977907 5.882249 7.035202 5.604214 3.442368 7.131504 7.307715 3.992697 5.360006 3.805233 4.898542 3.285446 0.000000 5.622464 6.259761 5.682268 7.373584 4.943876 6.741937 6.361572 2.174798 3.332265 3.348419 4.132422 6.963783 5.101004 7.853845 7.138496 2.919130 4.355549 5.619187 1.086109 2.273380 7.497994 4.852006 8.908174 7.855190 2.586676 3.570384 5.426063 4.389344 3.870017 5.591602 0.000000 6.464428 6.479811 6.539417 9.381581 7.231901 8.607396 8.092567 3.269188 3.257395 2.169149 5.656337 8.243079 7.044755 9.219100 8.918315 4.690459 5.465007 7.652486 2.253526 1.086173 8.618163 7.079763 10.268319 9.024809 4.930836 5.201725 6.495202 4.901438 5.194781 7.824738 2.817065 0.000000 C10H12N4O5S 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 0 288.19579999999985 AuxInfo=1/0/N:17,20,19,14,16,15,12,13,18,11,10,9,8,7,4,5,6,2,3,1/E:(18,19)/CRV:2.3,3.3,6.3,9.3,11.2,12.2,15.1,17.1,18.1,19.1/rA:32SO1O1O1OO1NNN2N2CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s9;s1;s1s7;s7s11;s12;s4s7s14;s8s11;s11;s5s6s13;s8;s10s19;s12;s13;s14;s14;s16;s16;s17;s17;s17;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4712841 0.2528321 0.2066915 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= 11026 NPrTT= 56400 LenC2= 9880 LenP2D= 31794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.95D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1379.26024568490 -1378.11788186362 1.142363821289 -1379.16472800365 -1.046846140030 -1378.62720808290 0.537519920741 -1379.93938218972 -1.312174106818 -1379.91661284640 0.022769343322 -1379.95526867290 -0.038655826500 -1379.96363749004 -0.008368817142 -1379.96383610596 -0.000198615918 -1379.96387916402 -0.000043058064 -1379.96388450561 -0.000005341587 -1379.96394003201 -0.000055526402 -1379.96394020258 -0.000000170571 -1379.96394043045 -0.000000227870 -1379.96394060621 -0.000000175754 -1379.96394070200 -0.000000095796 -1379.96394071163 -0.000000009622 -1379.96394071346 -0.000000001838 -1379.96394071347 -0.000000000010 -1379.96394071356 -0.000000000082 -1379.96394071360 -0.000000000044 -1379.96394071 21 1.374710726766e+03 -6.911769875875e+03 2.321779864101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778172. IVT= 183714 IEndB= 183714 NGot= 2818572288 MDV= 2453118669 LenX= 2453118669 LenY= 2453064404 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604131. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 3.86D+02 7.36D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 3.14D+02 3.22D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 1.15D+00 1.81D-01. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 1.14D-03 3.57D-03. 86 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 2.18D-07 3.63D-05. 18 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 2.38D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 3.80D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 491 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.120 9.557 168.222 8.676 -11.188 142.761 358.373 -1.241 370.674 32.198 -49.238 372.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2037.200S 2017-08-27T08:01:59.000+02:00 -88.27831 -18.85340 -18.81110 -18.79329 -18.77830 -18.77764 -14.10206 -14.08265 -14.06668 -14.03457 -10.08067 -10.04723 -10.01616 -10.01118 -10.00638 -9.98943 -9.96826 -9.95415 -9.94230 -9.92541 -7.87169 -5.89244 -5.88966 -5.88754 -1.05994 -1.01792 -1.00682 -0.98258 -0.97183 -0.93975 -0.88704 -0.86499 -0.81108 -0.75704 -0.74063 -0.69382 -0.68468 -0.67567 -0.62092 -0.60152 -0.58485 -0.58094 -0.54168 -0.52407 -0.51367 -0.49787 -0.49159 -0.47323 -0.46564 -0.46099 -0.44838 -0.44441 -0.43124 -0.42188 -0.41948 -0.41084 -0.40743 -0.39771 -0.39060 -0.38797 -0.38347 -0.37852 -0.37187 -0.36360 -0.36062 -0.35874 -0.31888 -0.29102 -0.28179 -0.27835 -0.27389 -0.25868 -0.25538 -0.25233 -0.25055 -0.24646 -0.23171 -0.23122 -0.11865 -0.09190 -0.07128 -0.06884 -0.06306 -0.03959 -0.01466 -0.00677 -0.00148 0.03376 0.04463 0.04783 0.06334 0.07419 0.07907 0.08476 0.08797 0.09639 0.10103 0.11139 0.11424 0.11741 0.12318 0.13587 0.14055 0.15726 0.16453 0.16916 0.17300 0.18127 0.18710 0.19412 0.19702 0.20704 0.21557 0.23287 0.23996 0.24737 0.25369 0.26604 0.28321 0.28467 0.28913 0.29256 0.30714 0.32066 0.32870 0.33526 0.33868 0.34877 0.35351 0.36003 0.36711 0.37060 0.38077 0.39603 0.40162 0.41582 0.42254 0.43037 0.43698 0.44501 0.45063 0.47434 0.47715 0.49662 0.51212 0.51852 0.52876 0.53416 0.54517 0.55448 0.56934 0.57282 0.59037 0.60216 0.61211 0.61961 0.63121 0.63320 0.67085 0.67654 0.68347 0.71104 0.72660 0.74001 0.75896 0.76303 0.77115 0.77743 0.78504 0.79894 0.81539 0.83098 0.84008 0.85316 0.86890 0.87840 0.88931 0.90265 0.90744 0.92639 0.94321 0.95187 0.97907 0.98238 1.00343 1.00588 1.04192 1.08005 1.09374 1.10440 1.13039 1.13600 1.15077 1.18083 1.19520 1.21623 1.22778 1.27827 1.32898 1.36304 1.39193 1.47359 1.48315 1.51410 1.54202 1.62075 1.64000 1.67861 5.11045 5.17627 5.20368 7.37156 22.32794 22.35631 22.38667 22.46599 22.48062 22.56686 22.58447 22.61029 22.61465 22.63506 31.33434 31.42578 31.46188 31.50753 41.41579 41.42992 41.44067 41.49408 41.49778 191.60144 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 S O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H 0.945499 -0.505879 -0.539629 -0.163479 -0.415758 -0.187886 -0.159678 -0.081901 -0.045686 -0.082503 -0.007056 -0.288575 -0.173160 -0.533035 0.183316 -0.415672 -0.729612 0.167498 -0.179470 -0.300420 0.322424 0.304871 0.277587 0.306923 0.255521 0.316156 0.247046 0.307003 0.233596 0.394771 0.278686 0.268503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N N N N C C C C C C C C C C 0.945499 -0.505879 -0.539629 -0.163479 -0.020987 -0.187886 -0.159678 -0.081901 -0.045686 -0.082503 -0.007056 0.033849 0.131710 0.051475 0.183316 0.156004 0.058033 0.167498 0.099217 -0.031917 0.00000 -4.79992311e-01 2.85323134e+00 -3.52989279e-01 2.03119505e+02 9.55721099e+00 1.68222385e+02 8.67624586e+00 -1.11878512e+01 1.42760894e+02 -11.6990 -6.8302 -0.0008 -0.0005 0.0007 3.1572 16.7379 34.7045 49.0798 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4163 34.4482 48.9675 56.5329 75.0353 84.5158 97.4057 121.1887 152.9330 165.8751 188.5936 191.4666 208.2158 215.4773 224.0000 250.0266 283.1451 293.6447 321.7997 352.6269 373.2371 406.9835 427.0314 441.1886 486.4320 512.2307 526.9856 581.7470 600.7429 616.1959 631.7434 664.7653 681.8589 723.3641 745.4515 764.6734 802.2211 813.8119 842.1064 851.0691 877.3575 898.5128 915.8208 922.5722 937.4636 941.9026 952.5208 975.2468 1001.0827 1033.9900 1037.3052 1053.6945 1064.2223 1080.6894 1082.8475 1126.1609 1146.2585 1153.5937 1173.0341 1179.8419 1196.6587 1214.6661 1253.0277 1263.2655 1280.5509 1308.2880 1314.8076 1357.5911 1377.9908 1401.0971 1414.0803 1425.9672 1436.5622 1459.5593 1462.0288 1470.7307 1681.6698 1755.2667 2964.7730 2984.4910 3021.4580 3039.5902 3052.5595 3079.3878 3097.7076 3122.5562 3130.7736 3240.8780 3266.3124 3518.3304 7.3749 5.6404 6.6518 11.6020 8.1971 7.2478 6.7060 6.8824 5.7812 8.6534 1.3107 3.8220 6.9610 7.1574 4.7516 4.0489 3.3863 3.8466 3.7014 7.0390 4.0497 4.2022 10.5875 4.4323 4.3380 4.7103 2.9316 2.3267 4.4587 2.9804 2.0646 7.2907 3.9486 5.5671 6.1879 1.2205 15.8255 4.4416 1.4233 4.7967 4.2463 4.2974 2.3136 3.3000 2.9565 5.0530 2.1675 2.6588 3.7935 2.7529 2.5137 2.2986 1.6003 1.9446 1.5757 2.1890 2.3744 1.3519 2.6491 5.4801 1.8811 1.4780 1.9328 2.1352 4.8168 1.3326 1.7061 1.5069 1.2680 1.1986 1.1197 3.5383 1.4199 1.3708 1.4926 1.0811 9.4046 12.6941 1.0649 1.0375 1.0840 1.0607 1.0967 1.0978 1.0998 1.0982 1.1009 1.0927 1.1094 1.0644 0.0012 0.0039 0.0094 0.0218 0.0272 0.0305 0.0375 0.0596 0.0797 0.1403 0.0275 0.0826 0.1778 0.1958 0.1405 0.1491 0.1600 0.1954 0.2258 0.5157 0.3324 0.4101 1.1375 0.5083 0.6048 0.7282 0.4797 0.4639 0.9481 0.6667 0.4855 1.8983 1.0816 1.7163 2.0260 0.4205 6.0006 1.7332 0.5947 2.0470 1.9258 2.0441 1.1433 1.6549 1.5309 2.6413 1.1587 1.4899 2.2399 1.7341 1.5936 1.5037 1.0678 1.3381 1.0886 1.6357 1.8381 1.0600 2.1477 4.4946 1.5871 1.2848 1.7880 2.0076 4.6538 1.3438 1.7377 1.6363 1.4186 1.3863 1.3192 4.2390 1.7265 1.7206 1.8798 1.3778 15.6700 23.0430 5.5150 5.4446 5.8306 5.7742 6.0207 6.1334 6.2177 6.3088 6.3576 6.7621 6.9735 7.7631 1.4542 3.9197 6.2107 1.8534 4.3591 1.4081 6.1805 1.0351 2.9100 12.9945 5.6179 18.5121 6.4843 3.2975 3.1881 1.5346 3.8630 5.3743 5.8097 24.4090 1.2061 1.9164 31.5770 1.4673 11.6024 4.7595 0.9395 58.5307 53.8575 14.7950 48.2334 1.2463 36.8318 4.4766 2.6217 69.6309 66.9093 3.6129 1.7702 31.3647 15.6851 20.0892 39.4532 7.6139 11.8630 26.0133 32.0991 7.7595 19.7357 113.0278 50.1705 113.0271 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