Gaussian 09 GINC-KIMIK2033 CBGUSER 000081565 EM64L-G09RevD.01 13-Jun-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 242.18699999999984 0 1 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3035.inp" -scrdir="/scratch/" chk=000081565.chk nprocshared=4 mem=7GB #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 000081565 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 6 9 10 33 11 34 7 8 10 18 19 11 20 21 12 13 22 23 24 25 15 26 16 27 15 16 17 28 29 30 31 32 1.4513 1.4513 1.7245 1.771 1.422 0.9723 1.4218 0.9725 1.485 1.4851 1.5178 1.0952 1.0952 1.5178 1.0949 1.0936 1.3825 1.3825 1.0925 1.0951 1.0939 1.094 1.3949 1.0854 1.3949 1.0853 1.3948 1.395 1.4913 1.0868 1.0868 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 10 11 1 1 7 6 6 6 10 10 18 6 6 6 11 11 20 1 1 12 4 4 4 7 7 22 5 5 5 8 8 24 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 30 30 31 1 1 1 1 1 1 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 6 9 6 9 9 33 34 7 8 8 10 18 19 18 19 19 11 20 21 20 21 21 12 13 13 7 22 23 22 23 23 8 24 25 24 25 25 15 26 26 16 27 27 16 17 17 14 28 28 14 29 29 30 31 32 31 32 32 119.4535 109.4424 107.2693 109.4587 107.2474 102.6081 107.6473 107.2718 117.8341 117.7938 111.9681 109.5959 109.2824 110.6248 108.2321 110.7558 108.2944 109.5975 111.4201 110.7288 109.6917 109.7199 105.6107 119.1177 119.0838 121.7985 109.3956 108.3108 108.1067 113.4355 110.1941 107.2389 109.3951 108.3214 108.1859 112.3655 110.365 108.0962 119.1024 122.0442 118.8533 119.1011 122.0844 118.8144 120.0002 120.0072 119.9926 119.9987 119.3126 120.6887 119.9991 119.325 120.6758 111.1423 110.0693 111.1409 108.6964 106.9865 108.7048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 33 33 33 34 34 34 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 13 13 1 1 12 12 9 9 26 26 9 9 27 27 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 7 8 7 8 7 8 12 13 12 13 12 13 7 22 23 8 24 25 10 18 19 10 18 19 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 30 31 32 30 31 32 -173.67 -34.5121 53.6617 -167.1805 -59.995 79.1629 -154.7465 25.2438 -25.2754 154.7149 89.9938 -90.0159 58.3627 -177.537 -61.6477 -64.7517 58.0359 174.984 -148.4893 -30.0395 89.1042 70.1066 -171.4437 -52.2999 91.5128 -146.8936 -29.6653 -127.0661 -5.4725 111.7558 58.468 -62.5718 177.1902 -60.6312 178.329 58.091 -179.2036 59.7566 -60.4814 58.4635 -61.8829 177.3859 -64.1629 175.4907 54.7595 -179.7514 59.9022 -60.829 179.9875 -0.1566 -0.0025 179.8534 -179.9819 -0.0474 0.0082 179.9427 -0.0027 -179.9111 -179.8632 0.2284 -0.0086 179.8793 -179.9453 -0.0573 0.0021 179.9092 -179.9412 -0.0341 0.0036 -179.8828 179.9469 0.0605 -30.4222 90.0546 -149.459 149.6345 -89.8887 30.5977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8944 LenP2D= 28687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00636 0.00707 0.00807 0.00881 0.00910 0.01374 0.01594 0.01630 0.01746 0.02155 0.02158 0.02159 0.02190 0.02229 0.02248 0.02305 0.02548 0.03834 0.04876 0.05312 0.05372 0.05637 0.06059 0.06125 0.06218 0.07149 0.07325 0.08562 0.10088 0.10502 0.10555 0.11024 0.11861 0.12124 0.13327 0.14119 0.14417 0.15504 0.15771 0.15901 0.15982 0.15999 0.16000 0.16003 0.16071 0.16288 0.18499 0.18928 0.19787 0.21418 0.21997 0.22135 0.22423 0.22858 0.23500 0.24666 0.24994 0.25291 0.27513 0.29136 0.30583 0.30686 0.33340 0.33505 0.34110 0.34204 0.34209 0.34251 0.34284 0.34302 0.34335 0.34431 0.34565 0.34681 0.34960 0.35184 0.35246 0.35354 0.35464 0.36750 0.39661 0.41395 0.42501 0.43126 0.44504 0.46491 0.46663 0.48441 0.49651 0.50267 0.54860 0.57481 0.84043 0.94149 1.51081 RFO step: Lambda=-3.18291468D-06. 1 2 3 0.00182077 0.00000717 0.00000000 0.00000394 0.00000280 0.00000280 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 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 3.07464 3.13683 3.48944 3.55486 2.76652 1.91494 2.74336 1.91317 2.80107 2.81651 2.93943 2.09232 2.09477 2.94062 2.09415 2.09116 2.65174 2.65431 2.08460 2.09643 2.09731 2.09007 2.67017 2.06859 2.66672 2.06815 2.68310 2.68671 2.86733 2.07097 2.07097 2.08550 2.09225 2.08566 2.13124 1.86110 1.89668 1.91173 1.82827 1.80971 1.94391 1.89176 1.96952 2.00598 2.14938 2.06687 1.86480 1.86010 1.91338 1.89122 1.85648 2.09094 1.82309 1.87475 1.89976 1.88246 1.88409 2.06856 2.05737 2.15673 1.99197 1.83565 1.92707 1.92254 1.88574 1.89922 2.00855 1.96058 1.84979 1.90294 1.85563 1.87832 2.05282 2.10011 2.12983 2.05262 2.10892 2.12152 2.07191 2.10675 2.10416 2.11589 2.08095 2.08632 2.11626 2.08116 2.08575 1.94830 1.93174 1.94792 1.87238 1.88817 1.87189 2.92312 0.33588 0.58440 -2.00284 -1.35950 2.33645 -2.51286 0.59535 -0.20893 2.89928 1.79532 -1.37965 0.58959 2.69867 -1.53849 -1.34651 0.84483 2.89147 -1.56004 0.60871 2.58812 0.97490 -3.13954 -1.16013 1.04122 -3.11007 -1.11196 -1.48237 0.64953 2.64764 0.73240 -1.32763 2.88304 -1.41223 2.81093 0.73842 2.85168 0.79165 -1.28086 1.24777 -0.97310 -2.99353 -0.84604 -3.06690 1.19585 -2.88598 1.17634 -0.84409 3.12449 0.01357 0.01831 -3.09261 -3.12316 0.00201 -0.01677 3.10841 -0.00830 -3.14145 3.10206 -0.03109 0.00516 -3.14031 -3.11989 0.01782 -0.00226 3.13087 -3.11490 0.01823 0.00387 -3.13383 3.11656 -0.02114 -0.52007 1.56422 -2.63555 2.65101 -1.54789 0.53553 -0.00019 -0.00008 0.00075 0.00000 0.00010 -0.00038 0.00011 0.00013 -0.00003 -0.00008 -0.00007 -0.00003 0.00001 -0.00022 -0.00003 -0.00002 0.00003 -0.00006 -0.00004 -0.00001 -0.00007 0.00000 -0.00007 -0.00002 -0.00009 0.00000 -0.00005 -0.00004 -0.00007 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00009 0.00000 0.00002 0.00006 0.00009 -0.00009 0.00004 0.00014 0.00011 0.00001 -0.00014 -0.00009 -0.00001 0.00011 0.00017 -0.00017 -0.00001 -0.00048 0.00017 0.00014 0.00002 0.00023 -0.00006 0.00001 0.00001 -0.00002 0.00031 -0.00009 -0.00008 -0.00011 -0.00007 0.00004 -0.00039 0.00006 0.00012 0.00015 0.00010 -0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00003 0.00000 0.00010 -0.00009 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00000 -0.00004 0.00007 0.00001 0.00008 -0.00022 -0.00006 -0.00002 -0.00026 -0.00010 -0.00007 0.00018 0.00002 0.00010 0.00019 0.00004 0.00011 0.00002 0.00001 0.00008 -0.00005 -0.00006 0.00001 -0.00003 -0.00004 0.00002 -0.00009 0.00001 -0.00009 0.00001 0.00011 0.00001 -0.00006 0.00004 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00043 -0.00016 0.00179 -0.00062 0.00011 0.00072 0.00018 -0.00010 0.00047 0.00024 0.00036 -0.00003 0.00002 0.00011 0.00010 -0.00007 0.00009 0.00016 0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00005 0.00003 0.00005 0.00002 0.00001 0.00002 0.00004 0.00002 0.00001 0.00002 -0.00038 0.00012 0.00031 0.00072 -0.00016 -0.00071 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0.00108 0.00130 0.00124 0.00106 3.07408 3.13682 3.49445 3.55402 2.76697 1.91520 2.74373 1.91329 2.80173 2.81691 2.93937 2.09221 2.09486 2.94058 2.09421 2.09102 2.65191 2.65439 2.08445 2.09639 2.09715 2.09008 2.67000 2.06856 2.66648 2.06819 2.68307 2.68669 2.86717 2.07101 2.07098 2.08546 2.09227 2.08565 2.13041 1.86122 1.89721 1.91233 1.82883 1.80863 1.94351 1.89178 1.96708 2.00452 2.14968 2.06895 1.86432 1.85944 1.91399 1.88960 1.85632 2.09209 1.82307 1.87386 1.89955 1.88228 1.88419 2.06855 2.05787 2.15625 1.99309 1.83584 1.92667 1.92240 1.88483 1.89936 2.00826 1.96022 1.84994 1.90333 1.85549 1.87861 2.05305 2.09982 2.12990 2.05294 2.10877 2.12136 2.07178 2.10684 2.10420 2.11594 2.08088 2.08633 2.11628 2.08110 2.08580 1.94831 1.93170 1.94789 1.87234 1.88838 1.87178 2.91925 0.33748 0.58105 -2.00072 -1.36321 2.33821 -2.51218 0.59595 -0.20854 2.89959 1.79616 -1.37890 0.59082 2.70053 -1.53657 -1.35045 0.84088 2.88777 -1.55799 0.61271 2.59143 0.97020 3.14090 -1.16357 1.04116 -3.10966 -1.11183 -1.47527 0.65710 2.65493 0.73274 -1.32817 2.88296 -1.41339 2.80889 0.73683 2.85127 0.79036 -1.28169 1.24757 -0.97291 -2.99380 -0.84687 -3.06734 1.19496 -2.88670 1.17601 -0.84488 3.12465 0.01364 0.01854 -3.09247 -3.12322 0.00221 -0.01691 3.10853 -0.00853 3.14139 3.10192 -0.03134 0.00521 -3.14017 -3.12010 0.01770 -0.00211 3.13112 -3.11478 0.01846 0.00382 -3.13397 3.11653 -0.02126 -0.51875 1.56548 -2.63447 2.65231 -1.54666 0.53658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000745 0.000109 0.007098 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.058726e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 6 9 10 33 11 34 7 8 10 18 19 11 20 21 12 13 22 23 24 25 15 26 16 27 15 16 17 28 29 30 31 32 1.627 1.6599 1.8465 1.8811 1.464 1.0133 1.4517 1.0124 1.4823 1.4904 1.5555 1.1072 1.1085 1.5561 1.1082 1.1066 1.4032 1.4046 1.1031 1.1094 1.1098 1.106 1.413 1.0947 1.4112 1.0944 1.4198 1.4217 1.5173 1.0959 1.0959 1.1036 1.1072 1.1037 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 10 11 1 1 7 6 6 6 10 10 18 6 6 6 11 11 20 1 1 12 4 4 4 7 7 22 5 5 5 8 8 24 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 14 14 14 30 30 31 1 1 1 1 1 1 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 6 9 6 9 9 33 34 7 8 8 10 18 19 18 19 19 11 20 21 20 21 21 12 13 13 7 22 23 22 23 23 8 24 25 24 25 25 15 26 26 16 27 27 16 17 17 14 28 28 14 29 29 30 31 32 31 32 32 122.1111 106.6331 108.6716 109.5339 104.7524 103.689 111.378 108.3898 112.8452 114.9342 123.1503 118.4228 106.845 106.5761 109.6286 108.359 106.3682 119.8018 104.4555 107.4154 108.8483 107.8571 107.9505 118.5198 117.8786 123.5718 114.1315 105.1748 110.413 110.1533 108.0448 108.8174 115.0815 112.3327 105.985 109.0306 106.3196 107.62 117.6179 120.3275 122.0303 117.6066 120.8323 121.5542 118.7115 120.708 120.5595 121.2314 119.2298 119.5371 121.253 119.2418 119.5049 111.6295 110.6808 111.6079 107.2793 108.1844 107.2513 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 2 2 3 3 9 9 2 2 3 3 6 6 33 33 33 34 34 34 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 13 13 1 1 12 12 9 9 26 26 9 9 27 27 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 7 8 7 8 7 8 12 13 12 13 12 13 7 22 23 8 24 25 10 18 19 10 18 19 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 30 31 32 30 31 167.4825 19.2447 33.4835 -114.7543 -77.8938 133.8685 -143.9766 34.1111 -11.9708 166.1168 102.8643 -79.0481 33.7809 154.6226 -88.1492 -77.1496 48.4054 165.6693 -89.3836 34.8768 148.2884 55.8574 180.1177 -66.4707 59.6575 -178.1936 -63.7105 -84.9335 37.2153 151.6984 41.9632 -76.0677 165.1862 -80.9149 161.0542 42.3082 163.3891 45.3581 -73.3879 71.4917 -55.7544 -171.5167 -48.4746 -175.7207 68.517 -165.3544 67.3995 -48.3627 179.0201 0.7777 1.049 -177.1934 -178.944 0.1153 -0.9608 178.0985 -0.4753 180.0081 177.7352 -1.7815 0.2959 -179.9267 -178.7563 1.0211 -0.1294 179.3858 -178.4708 1.0444 0.2219 -179.555 178.5659 -1.211 -29.7977 89.6231 -151.0057 151.8916 -88.6877 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.18699999999984 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451287 0.000000 1.451335 2.506795 0.000000 4.126050 5.018473 4.085257 0.000000 4.124700 4.188284 4.822082 2.873710 0.000000 1.724499 2.597354 2.597650 2.825635 2.825576 0.000000 2.751436 3.947776 3.144061 2.399891 3.582868 1.484971 0.000000 2.750940 3.007676 3.939171 3.581953 2.399748 1.485069 2.461812 0.000000 1.771042 2.601706 2.601381 5.269022 5.422603 2.728336 3.210369 3.423328 0.000000 3.990490 5.011130 4.249276 1.422006 3.156680 2.453741 1.517837 3.016888 4.703220 0.000000 3.509627 3.296186 4.562409 3.780237 1.421848 2.453837 3.579920 1.517828 4.609767 3.694667 0.000000 2.725965 3.830223 2.934756 5.554122 6.321627 3.499164 3.420672 4.417607 1.382526 4.916818 5.704214 0.000000 2.725464 2.934379 3.829547 6.247978 5.870246 3.498919 4.146749 3.644126 1.382482 5.565701 4.790415 2.415969 0.000000 4.535738 5.156065 5.155963 7.554573 7.828808 5.192640 5.207884 5.544444 2.764696 6.658764 6.908979 2.415934 2.416054 0.000000 4.024108 4.963252 4.310043 6.752849 7.484356 4.696569 4.488905 5.392355 2.394383 5.945629 6.772396 1.394905 2.789789 1.394794 0.000000 4.023700 4.309637 4.962711 7.334171 7.107191 4.696366 5.064087 4.779306 2.394282 6.492519 6.022874 2.789713 1.394850 1.394981 2.416019 0.000000 6.027087 6.604503 6.604542 8.901555 9.211112 6.621522 6.522815 6.881462 4.256045 7.917192 8.268775 3.781801 3.781772 1.491350 2.500030 2.500007 0.000000 2.774336 4.156068 2.659429 2.637076 4.363303 2.116286 1.095185 3.398769 3.197760 2.131531 4.436202 3.061602 4.382292 5.168958 4.202347 5.243178 6.478248 0.000000 3.238493 4.393381 3.828455 3.354181 4.260596 2.133124 1.095161 2.666031 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74090 1.22757 0.97512 1.00623 1.14586 0.41333 1.79937 1.80030 1.79934 0.20854 0.20723 0.20840 0.74479 0.75609 0.73806 0.47272 0.22792 0.38886 1.13253 0.85905 0.95744 1.02588 1.24161 0.94652 1.22257 0.45435 0.25867 0.45031 1.13254 0.85904 0.95797 1.02002 1.24314 1.14074 1.02525 0.45495 0.40046 0.31310 1.13228 0.85955 0.94438 0.89430 1.18663 1.27598 1.00463 0.42528 0.47022 0.21350 1.13226 0.85958 0.94078 0.89362 1.14007 1.17798 1.15692 0.40076 0.37039 0.35874 1.15940 0.83084 0.81216 0.83613 1.13609 0.91770 0.96879 0.43084 0.11620 0.19440 1.17431 0.81417 0.73781 0.61231 0.92946 0.77531 0.94479 0.11541 0.04343 0.24160 1.17430 0.81415 0.73886 0.60932 0.93565 0.89188 0.82340 0.14685 0.13560 0.09983 1.17423 0.81386 0.74582 0.52310 0.85174 0.94277 0.87850 0.00733 0.02487 0.14699 1.17433 0.81421 0.74365 0.60049 0.81516 0.96065 0.84492 0.07551 0.20525 0.10550 1.17434 0.81424 0.74780 0.57360 0.78086 0.86511 0.97534 0.06448 0.08528 0.23785 1.17433 0.81398 0.75484 0.51220 0.90674 0.91274 0.81997 0.02863 0.10774 0.20203 1.17434 0.81398 0.75475 0.51884 0.90608 0.92835 0.80334 0.03158 0.17895 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0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627031 0.000000 1.659938 2.876436 0.000000 3.420012 4.465578 2.708619 0.000000 4.208851 4.427054 4.389199 2.665752 0.000000 1.846533 2.788703 2.866151 3.011827 3.286804 0.000000 2.780661 4.097935 3.100224 2.534701 3.610780 1.482264 0.000000 2.819850 2.987570 3.901898 3.533434 2.538549 1.490434 2.614320 0.000000 1.881150 2.854062 2.807918 4.867064 5.933707 2.931293 3.518527 4.137329 0.000000 3.654844 4.883006 3.374113 1.463977 3.027551 2.609877 1.555477 3.277148 4.755134 0.000000 3.405605 3.253670 4.065849 3.287643 1.451724 2.635953 3.538262 1.556111 5.106834 3.572477 0.000000 2.833465 4.050627 3.011369 5.123043 6.719422 3.827900 3.922147 5.210788 1.403239 4.993895 6.117678 0.000000 2.825363 3.178808 4.093065 6.016064 6.648672 3.572683 4.396051 4.485634 1.404602 5.788919 5.610198 2.474234 0.000000 4.680785 5.413136 5.350949 7.407156 8.634147 5.438865 5.718531 6.634789 2.799847 7.059327 7.799757 2.468383 2.468723 0.000000 4.144660 5.189881 4.412208 6.473130 8.053354 5.009423 5.051091 6.367573 2.409136 6.211106 7.402426 1.412991 2.836246 1.419837 0.000000 4.137582 4.548475 5.200439 7.191293 7.993903 4.818692 5.422561 5.795419 2.408597 6.858574 6.992577 2.835740 1.411169 1.421746 2.444753 0.000000 6.197694 6.874223 6.812332 8.854715 10.125343 6.899402 7.100558 8.077754 4.316989 8.444123 9.288964 3.857735 3.856373 1.517326 2.553138 2.552895 0.000000 2.722211 4.263572 2.816428 2.968653 4.560930 2.091456 1.107209 3.489905 2.967287 2.191459 4.425810 3.033089 4.005343 4.925821 4.110605 4.863747 6.271125 0.000000 3.664403 4.855453 4.181772 3.442608 4.102095 2.088877 1.108507 2.908251 4.120229 2.175884 4.045086 4.537438 4.755281 5.979406 5.469673 5.649603 7.258755 1.773825 0.000000 3.745229 4.071015 4.726672 3.881297 2.720074 2.067378 2.686019 1.108176 4.854207 3.268130 2.182601 5.834373 5.145415 7.150441 6.910377 6.345956 8.531184 3.698092 2.573671 0.000000 3.018763 2.717489 4.405898 4.535193 3.438354 2.105518 3.448305 1.106592 4.097696 4.324918 2.168432 5.350471 4.110234 6.434991 6.390948 5.407308 7.834122 4.166455 3.652623 1.791224 0.000000 4.358014 5.359088 4.281455 2.050751 2.547211 3.016106 2.195164 3.201878 5.570933 1.103122 3.348297 5.960865 6.463867 7.903466 7.160510 7.578896 9.287062 3.086646 2.422384 2.910750 4.296048 0.000000 4.405741 5.785035 3.888479 2.122943 4.043626 3.500690 2.172394 4.327261 5.226572 1.109382 4.679592 5.182530 6.333078 7.253449 6.288709 7.254933 8.548035 2.393926 2.576758 4.233793 5.345497 1.799188 0.000000 2.985501 2.558476 3.545628 3.360601 2.136285 2.883613 3.918975 2.186213 4.796696 3.987625 1.109847 5.806523 5.355583 7.555257 7.124455 6.764732 9.060786 4.606457 4.632054 3.094424 2.540939 4.017046 5.061637 0.000000 4.312469 3.852122 5.112153 4.335650 2.053075 3.509239 4.478330 2.147555 5.928461 4.549679 1.106018 7.041309 6.237509 8.541896 8.274370 7.609094 10.003686 5.410781 4.819280 2.522186 2.370208 4.156455 5.648511 1.788345 0.000000 2.940710 4.330048 2.501682 4.539433 6.479651 3.945938 3.782482 5.368148 2.172229 4.552181 6.085480 1.094651 3.455264 3.469617 2.198972 3.929613 4.749833 2.827051 4.541885 5.988030 5.700939 5.602290 4.615984 5.747218 7.096029 0.000000 2.935592 2.786372 4.452412 6.173881 6.354068 3.501160 4.605169 4.059954 2.178620 5.980779 5.161006 3.458619 1.094416 3.467003 3.930357 2.192153 4.743354 4.470551 4.911898 4.749220 3.451628 6.507273 6.674548 4.927167 5.627411 4.345799 0.000000 5.003573 6.142274 4.981262 6.959388 8.784535 5.847407 5.679123 7.264549 3.404661 6.699522 8.254093 2.170228 3.932135 2.179714 1.095913 3.439155 2.757465 4.644317 6.091396 7.767172 7.377573 7.700578 6.609639 7.974476 9.176670 2.529036 5.026178 0.000000 4.994011 5.161254 6.188244 8.116894 8.687899 5.555160 6.258075 6.356437 3.404505 7.741045 7.592829 3.931635 2.168719 2.181078 3.438635 1.095908 2.755714 5.794783 6.375738 6.857396 5.813857 8.381928 8.181934 7.397653 8.089271 5.025392 2.519395 4.346035 0.000000 6.695214 7.564949 7.122830 9.033093 10.512829 7.305116 7.286689 8.579205 4.840172 8.554348 9.800121 4.112126 4.619087 2.180520 2.717949 3.431243 1.103597 6.370095 7.406211 8.963960 8.454284 9.431296 8.514817 9.616912 10.577529 4.840415 5.580336 2.513637 3.755583 0.000000 6.650080 7.179715 7.196856 9.443143 10.728507 7.576252 7.874408 8.726285 4.808966 9.173519 9.843577 4.345410 4.339482 2.171334 3.079172 3.071953 1.107173 7.038070 8.133624 9.276463 8.433919 10.050908 9.308901 9.505416 10.550829 5.188311 5.177914 3.188136 3.175332 1.780344 0.000000 6.690538 7.257029 7.500976 9.418181 10.475492 7.205810 7.473026 8.272575 4.838496 8.902895 9.574074 4.617158 4.110698 2.180316 3.427926 2.719489 1.103683 6.740836 7.496204 8.647064 7.932372 9.660978 9.052967 9.423222 10.202284 5.583280 4.831646 3.752889 2.516115 1.787811 1.780092 0.000000 2.742657 3.885205 1.735428 1.013342 3.277415 2.874928 2.603112 3.655227 4.142501 2.061948 3.530146 4.331493 5.375455 6.689818 5.711235 6.527999 8.142845 2.728930 3.667498 4.221434 4.513810 2.888370 2.614913 3.327210 4.626818 3.704256 5.618971 6.194370 7.493311 8.346402 8.658033 8.770746 0.000000 3.847257 4.337635 3.685079 1.711481 1.012408 3.143091 3.223892 2.866295 5.570792 2.394704 2.014899 6.186347 6.468055 8.276042 7.553654 7.782073 9.769107 4.037523 3.908308 3.173520 3.850624 2.189088 3.351408 2.340075 2.888144 5.810822 6.330872 8.201597 8.573312 10.089407 10.353017 10.211801 2.370316 0.000000 0.9244107 0.2256749 0.2103111 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8810 LenP2D= 27985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1181.11934149982 -1181.01335829892 0.105983200899 -1181.56297160576 -0.549613306841 -1181.64394161643 -0.080970010667 -1181.73660800784 -0.092666391412 -1181.74288386143 -0.006275853593 -1181.74320212940 -0.000318267963 -1181.74332625014 -0.000124120748 -1181.74334151167 -0.000015261528 -1181.74334296850 -0.000001456831 -1181.74336484579 -0.000021877292 -1181.74336520714 -0.000000361346 -1181.74336511557 0.000000091572 -1181.74336535229 -0.000000236724 -1181.74336535615 -0.000000003863 -1181.74336535696 -0.000000000807 -1181.74336535704 -0.000000000083 -1181.74336535707 -0.000000000025 -1181.74336535709 -0.000000000020 -1181.74336536 19 1.179162972917e+03 -5.732127784710e+03 1.893537301612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60265354e+00 1.36055893e+00 1.68783355e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037159092 0.048254502 0.104965018 0.027914153 -0.174331285 -0.010157710 0.024267575 0.108471839 -0.136991430 0.028303167 -0.011014887 -0.005852064 0.026002344 0.000348491 0.014982857 0.028141740 0.021798030 0.039886905 -0.003438273 -0.006971576 -0.005726967 -0.008669703 -0.016093232 -0.010586733 -0.017781278 0.003150664 0.006569678 -0.003707752 0.009366550 0.007463411 -0.001041060 -0.010037147 0.001480232 -0.004373515 0.018480080 -0.004805520 -0.003781015 -0.016725302 0.010588288 -0.013448626 0.002862256 0.007547649 0.003734240 0.007032534 -0.004907819 0.003499846 -0.007802744 0.002096716 -0.005049915 0.002781343 0.006312806 -0.003177886 0.002793968 -0.006711636 -0.008103243 0.002259843 0.007488842 0.001889874 0.007838007 0.000199398 -0.010004075 -0.007306234 0.002258832 0.003475022 -0.006146631 0.000190451 -0.007401553 0.010171376 0.007258168 -0.010290757 -0.007911437 -0.005047688 0.002717273 -0.002476788 0.006354136 0.005095628 0.001532210 -0.006144123 0.005105898 -0.005593381 -0.003134429 -0.003745692 0.004640546 -0.000050130 -0.003553221 -0.003126753 0.003493736 -0.003173589 0.005439806 -0.000697349 -0.007765182 -0.001321028 -0.002679215 -0.003059188 -0.004134779 0.003590817 -0.001650810 0.006108689 -0.016251121 0.000228667 0.017662469 -0.012984006 0.174331285 0.029094299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.83454176861 -1181.83456607133 -0.000024302721 -1181.83454540656 0.000020664777 -1181.83457720527 -0.000031798715 -1181.83457843644 -0.000001231171 -1181.83457857304 -0.000000136600 -1181.83457862191 -0.000000048872 -1181.83457862482 -0.000000002905 -1181.83457862493 -0.000000000111 -1181.83457862498 -0.000000000046 -1181.83457862 10 1.177003303092e+03 -5.648285239873e+03 1.853266157241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.314925 -18.780028 -18.779423 -18.757712 -18.720143 -14.051565 -9.973522 -9.957551 -9.952752 -9.950505 -9.948556 -9.947361 -9.941503 -9.939526 -9.939230 -9.929923 -9.917143 -7.905593 -5.925466 -5.924006 -5.922605 -0.987387 -0.928117 -0.894142 -0.889654 -0.852878 -0.820533 -0.745766 -0.714026 -0.701045 -0.687409 -0.650281 -0.620314 -0.587624 -0.582809 -0.560670 -0.534064 -0.496050 -0.481491 -0.459947 -0.451643 -0.445817 -0.438398 -0.428728 -0.419243 -0.413709 -0.412119 -0.406042 -0.399981 -0.389763 -0.383635 -0.367319 -0.356013 -0.347860 -0.343921 -0.342361 -0.339218 -0.334571 -0.299126 -0.275107 -0.268058 -0.262775 -0.261130 -0.258048 -0.254675 -0.247521 -0.218884 -0.216923 -0.186564 -0.100069 -0.089845 -0.073658 -0.029250 -0.020556 -0.006351 0.052244 0.061152 0.070180 0.088449 0.090487 0.095148 0.104439 0.110115 0.113058 0.116226 0.122589 0.130442 0.135639 0.137896 0.144360 0.153766 0.155009 0.166299 0.172603 0.178389 0.182776 0.185874 0.203260 0.209575 0.223152 0.227553 0.234496 0.241721 0.246461 0.253233 0.262620 0.273578 0.287506 0.291993 0.303215 0.310416 0.312817 0.320556 0.324881 0.329053 0.333523 0.337512 0.348579 0.352052 0.357892 0.368027 0.369266 0.375118 0.380564 0.392887 0.399884 0.401513 0.417275 0.431479 0.455190 0.464785 0.472523 0.480561 0.494845 0.520935 0.584562 0.590393 0.598345 0.600976 0.617826 0.636018 0.651080 0.659410 0.679298 0.683357 0.699852 0.713880 0.723879 0.754321 0.772855 0.790565 0.814840 0.821217 0.833217 0.844101 0.863320 0.871625 0.901109 0.905817 0.914369 0.924620 0.939073 0.951377 0.971978 0.987621 0.991398 1.005736 1.014051 1.035948 1.041185 1.059947 1.065716 1.095058 1.108928 1.127730 1.140693 1.147538 1.161101 1.175839 1.195952 1.205330 1.245994 1.277955 1.319327 1.347847 1.366172 1.430929 1.496263 1.569551 1.627590 1.738535 5.057498 5.129122 5.176268 7.415234 22.261656 22.446044 22.491336 22.500350 22.539875 22.583973 22.587510 22.622497 22.625813 22.672504 22.747194 31.443512 41.433071 41.441328 41.503159 41.552239 191.663523 121.098218 29.118475 29.118793 29.118493 29.118446 22.048774 15.953375 15.958241 15.956778 15.959896 15.954590 15.954514 15.958591 15.954952 15.954964 15.960047 15.955928 18.407917 17.470018 17.476059 17.477200 2.520419 2.484600 2.676048 2.688582 2.022643 1.529379 1.706163 1.623379 1.569721 2.074748 1.588990 2.031897 1.470604 1.576085 1.555696 1.554055 1.579525 1.744229 1.575001 1.411011 1.401026 1.438226 1.373917 1.410927 1.363136 1.274955 2.222839 0.951220 1.621939 1.225384 1.181007 1.111278 1.543854 1.326374 1.420198 1.412123 1.347849 1.965994 2.143766 2.008801 1.436473 1.583985 1.827694 2.329674 2.077811 2.208847 2.143498 2.191814 3.253461 1.910479 1.392138 2.650195 2.732962 2.861334 1.831117 1.634991 1.178101 1.253885 1.204795 1.634640 1.695318 1.322781 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 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0.41072 0.39904 1.13227 0.85961 0.93383 0.91121 1.16051 1.27892 1.01860 0.42152 0.51402 0.27324 1.13231 0.85955 0.93996 0.90526 1.13956 1.06875 1.24261 0.43211 0.29284 0.45406 1.15960 0.83074 0.83793 0.78248 1.09362 0.92809 0.91997 0.37389 0.11045 0.30099 1.17435 0.81421 0.73551 0.62272 0.92352 0.75856 0.94495 0.13083 0.05867 0.24449 1.17439 0.81422 0.74016 0.61907 0.85342 0.87205 0.89156 0.08615 0.13708 0.15045 1.17445 0.81390 0.75213 0.56166 0.77191 0.92302 0.87723 -0.04866 0.03948 0.14201 1.17442 0.81428 0.74355 0.59448 0.91516 0.91733 0.74878 0.12809 0.16910 0.07282 1.17442 0.81430 0.74415 0.59451 0.81693 0.82949 0.93853 0.09644 0.11956 0.19370 1.17439 0.81404 0.75589 0.54459 0.91761 0.88206 0.81380 0.02947 0.11915 0.20708 1.17439 0.81404 0.75691 0.53500 0.90966 0.90681 0.79560 0.02319 0.16735 0.15098 1.17447 0.81404 0.76345 0.38808 0.89927 0.87274 0.78565 -0.09851 -0.12594 0.07726 1.17440 0.81405 0.75306 0.55707 0.89982 0.89947 0.80985 0.08105 0.19056 0.18999 1.17440 0.81406 0.75395 0.55288 0.90344 0.88879 0.81626 0.09588 0.13090 0.22899 1.17418 0.81434 0.72346 0.73398 0.87024 0.93541 0.93021 0.14142 0.24123 0.23241 0.51344 0.24735 0.50799 0.24359 0.50627 0.25928 0.51003 0.25972 0.51314 0.25406 0.51367 0.28104 0.51069 0.26537 0.51507 0.27333 0.50585 0.19903 0.50816 0.21562 0.51396 0.23939 0.51392 0.23998 0.50917 0.25955 0.50499 0.24814 0.50905 0.25969 0.44900 0.16583 0.45647 0.14830 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 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.922764 -0.513488 -0.558837 -0.503726 -0.467014 -0.337756 -0.407806 -0.338533 -0.007138 -0.278022 -0.322025 -0.258065 -0.233927 0.449504 -0.369320 -0.359552 -0.796885 0.239204 0.248414 0.234457 0.230246 0.232794 0.205286 0.223944 0.211603 0.295117 0.276214 0.246650 0.246100 0.231283 0.246866 0.231255 0.385172 0.395222 0.00000 -3.14783881e+00 8.68808238e-01 1.65649558e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0010 2.2083 4.2104 9.3070 -114.9313 -106.4014 -112.2796 -1.2809 3.6871 -3.2113 -3.7272 4.8027 -1.0755 -1.2809 3.6871 -3.2113 -260.1548 18.7730 -14.8198 -10.8573 5.8996 6.5482 -0.5038 -1.2672 7.7144 16.5866 -5726.7853 -1013.9677 -625.6476 58.1131 -115.1447 67.1116 8.8783 -9.4358 41.3502 -1017.1072 -994.6161 -265.1744 3.6305 26.1400 30.5932 0 -1181.8345786 9.286E-9 1.552E-4 -2.7710746,3.570671,-0.7995964,-0.9523098,2.7412589,-2.3875561 C01 [X(C11H17N1O4S1)] -3.1478388 0.8688082 1.6564956 @ -0.000482061 -0.000226849 -0.000609557 0.000003608 0.000197346 -0.000008364 0.000024200 -0.000133181 0.000005537 -0.000172954 -0.000034857 -0.000281122 -0.000070229 0.000059991 -0.000012726 0.000452927 0.000222045 0.000872220 -0.000026967 0.000100404 -0.000380134 0.000089175 -0.000164918 -0.000118407 0.000034469 -0.000104002 0.000097457 -0.000032425 -0.000185136 0.000207849 -0.000191232 -0.000124360 0.000030179 -0.000121473 0.000068846 -0.000017456 -0.000077061 0.000090732 -0.000041445 0.000009578 0.000013356 -0.000022799 0.000026401 -0.000038617 0.000019367 0.000029946 -0.000020490 0.000005518 0.000057742 0.000023416 0.000016142 0.000009073 -0.000025337 0.000017633 0.000044447 0.000078848 -0.000006740 -0.000001531 -0.000048997 -0.000009716 -0.000006116 0.000023747 -0.000021512 -0.000047653 -0.000015399 -0.000001368 0.000006492 -0.000012939 0.000015125 0.000085859 0.000052817 0.000030236 0.000007018 0.000013920 0.000031030 0.000014368 -0.000036234 0.000002514 -0.000008940 -0.000003403 0.000003231 0.000009337 0.000007275 0.000010859 0.000014139 0.000009881 -0.000003899 0.000002857 -0.000020094 -0.000015697 0.000005551 -0.000006061 0.000005503 0.000005295 0.000005141 -0.000016064 0.000320859 0.000067504 0.000200432 -0.000014701 0.000165606 -0.000003824 242.18699999999984 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000081565 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14010.inp" -scrdir="/scratch/" chk=000081565-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 000081565 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000875 0.000173 0.148148 0.029638 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.000550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.1812461471 212 488 212 69 69 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 34 34 34 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 0 242.18699999999984 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627030 0.000000 1.659938 2.876435 0.000000 3.420012 4.465577 2.708619 0.000000 4.208850 4.427054 4.389198 2.665752 0.000000 1.846534 2.788703 2.866151 3.011827 3.286804 0.000000 2.780661 4.097934 3.100224 2.534701 3.610779 1.482264 0.000000 2.819850 2.987570 3.901898 3.533434 2.538549 1.490434 2.614319 0.000000 1.881150 2.854061 2.807918 4.867064 5.933706 2.931293 3.518527 4.137328 0.000000 3.654844 4.883006 3.374113 1.463978 3.027550 2.609877 1.555477 3.277147 4.755134 0.000000 3.405604 3.253670 4.065848 3.287643 1.451724 2.635953 3.538262 1.556111 5.106834 3.572477 0.000000 2.833465 4.050626 3.011369 5.123044 6.719422 3.827900 3.922147 5.210788 1.403239 4.993896 6.117678 0.000000 2.825364 3.178807 4.093065 6.016065 6.648672 3.572683 4.396051 4.485634 1.404602 5.788920 5.610198 2.474234 0.000000 4.680785 5.413135 5.350949 7.407156 8.634146 5.438865 5.718531 6.634789 2.799847 7.059327 7.799757 2.468383 2.468723 0.000000 4.144661 5.189881 4.412209 6.473131 8.053354 5.009423 5.051091 6.367572 2.409136 6.211106 7.402425 1.412991 2.836246 1.419837 0.000000 4.137582 4.548474 5.200439 7.191293 7.993902 4.818692 5.422561 5.795419 2.408597 6.858574 6.992576 2.835740 1.411169 1.421746 2.444753 0.000000 6.197694 6.874222 6.812332 8.854715 10.125342 6.899402 7.100558 8.077754 4.316989 8.444123 9.288964 3.857735 3.856372 1.517326 2.553137 2.552895 0.000000 2.722211 4.263571 2.816428 2.968653 4.560929 2.091456 1.107208 3.489905 2.967287 2.191460 4.425809 3.033089 4.005344 4.925820 4.110605 4.863747 6.271125 0.000000 3.664404 4.855453 4.181772 3.442609 4.102095 2.088877 1.108508 2.908251 4.120229 2.175884 4.045086 4.537438 4.755282 5.979405 5.469672 5.649603 7.258755 1.773825 0.000000 3.745229 4.071014 4.726672 3.881297 2.720073 2.067378 2.686020 1.108176 4.854207 3.268130 2.182601 5.834373 5.145415 7.150441 6.910377 6.345956 8.531184 3.698092 2.573672 0.000000 3.018763 2.717488 4.405897 4.535193 3.438354 2.105519 3.448305 1.106592 4.097696 4.324918 2.168432 5.350471 4.110234 6.434990 6.390948 5.407308 7.834122 4.166455 3.652624 1.791224 0.000000 4.358014 5.359088 4.281455 2.050751 2.547211 3.016106 2.195164 3.201878 5.570934 1.103122 3.348297 5.960866 6.463868 7.903466 7.160510 7.578896 9.287062 3.086647 2.422385 2.910750 4.296049 0.000000 4.405741 5.785034 3.888479 2.122943 4.043625 3.500690 2.172394 4.327262 5.226572 1.109382 4.679592 5.182530 6.333078 7.253449 6.288709 7.254933 8.548035 2.393926 2.576759 4.233794 5.345497 1.799188 0.000000 2.985501 2.558476 3.545628 3.360601 2.136285 2.883613 3.918974 2.186212 4.796696 3.987625 1.109846 5.806523 5.355583 7.555257 7.124455 6.764732 9.060786 4.606457 4.632054 3.094423 2.540938 4.017046 5.061637 0.000000 4.312468 3.852122 5.112152 4.335650 2.053075 3.509239 4.478329 2.147555 5.928460 4.549679 1.106018 7.041309 6.237509 8.541895 8.274370 7.609094 10.003685 5.410781 4.819280 2.522186 2.370208 4.156455 5.648511 1.788344 0.000000 2.940710 4.330047 2.501682 4.539434 6.479651 3.945938 3.782482 5.368148 2.172229 4.552181 6.085479 1.094650 3.455263 3.469616 2.198972 3.929613 4.749833 2.827051 4.541884 5.988030 5.700939 5.602290 4.615984 5.747218 7.096028 0.000000 2.935593 2.786372 4.452412 6.173881 6.354068 3.501160 4.605170 4.059954 2.178620 5.980779 5.161006 3.458619 1.094416 3.467003 3.930357 2.192152 4.743354 4.470551 4.911898 4.749220 3.451629 6.507274 6.674549 4.927167 5.627411 4.345799 0.000000 5.003574 6.142273 4.981262 6.959389 8.784534 5.847407 5.679123 7.264549 3.404661 6.699523 8.254092 2.170228 3.932135 2.179714 1.095913 3.439156 2.757465 4.644317 6.091396 7.767173 7.377574 7.700579 6.609639 7.974476 9.176670 2.529036 5.026179 0.000000 4.994011 5.161253 6.188244 8.116895 8.687899 5.555160 6.258075 6.356437 3.404505 7.741046 7.592829 3.931635 2.168719 2.181078 3.438635 1.095908 2.755713 5.794783 6.375738 6.857396 5.813858 8.381929 8.181934 7.397654 8.089271 5.025392 2.519395 4.346036 0.000000 6.695215 7.564949 7.122831 9.033093 10.512829 7.305116 7.286689 8.579205 4.840173 8.554348 9.800121 4.112127 4.619087 2.180521 2.717949 3.431244 1.103597 6.370096 7.406211 8.963960 8.454284 9.431296 8.514817 9.616912 10.577529 4.840415 5.580336 2.513638 3.755583 0.000000 6.650080 7.179715 7.196856 9.443143 10.728506 7.576252 7.874408 8.726284 4.808967 9.173519 9.843576 4.345410 4.339482 2.171334 3.079171 3.071953 1.107173 7.038070 8.133624 9.276463 8.433920 10.050908 9.308901 9.505416 10.550828 5.188310 5.177913 3.188136 3.175333 1.780344 0.000000 6.690538 7.257028 7.500976 9.418181 10.475492 7.205810 7.473027 8.272575 4.838496 8.902895 9.574073 4.617158 4.110697 2.180316 3.427925 2.719489 1.103683 6.740836 7.496204 8.647064 7.932372 9.660978 9.052967 9.423222 10.202284 5.583280 4.831645 3.752890 2.516115 1.787812 1.780092 0.000000 2.742657 3.885205 1.735428 1.013342 3.277415 2.874929 2.603111 3.655227 4.142501 2.061948 3.530146 4.331493 5.375455 6.689818 5.711235 6.527999 8.142844 2.728930 3.667498 4.221434 4.513810 2.888370 2.614913 3.327210 4.626819 3.704256 5.618971 6.194369 7.493311 8.346402 8.658032 8.770745 0.000000 3.847257 4.337635 3.685079 1.711481 1.012408 3.143091 3.223891 2.866294 5.570792 2.394703 2.014899 6.186347 6.468055 8.276041 7.553654 7.782073 9.769107 4.037523 3.908308 3.173519 3.850624 2.189087 3.351408 2.340076 2.888143 5.810822 6.330872 8.201597 8.573313 10.089407 10.353017 10.211801 2.370317 0.000000 C11H17NO4S 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 0 242.18699999999984 AuxInfo=1/0/N:17,15,16,12,13,7,8,10,11,14,9,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34SO1O1OONCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s4s7;s5s8;s9;s9;;s12s14;s13s14;s14;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9244108 0.2256750 0.2103111 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= 9870 NPrTT= 49235 LenC2= 8810 LenP2D= 27985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1181.19818136441 -1180.37881386617 0.819367498247 -1181.33604308662 -0.957229220450 -1181.62419249796 -0.288149411343 -1181.71115956457 -0.086967066607 -1181.82277669121 -0.111617126639 -1181.82853013745 -0.005753446242 -1181.83383782040 -0.005307682951 -1181.83452432438 -0.000686503985 -1181.83458359958 -0.000059275198 -1181.83458854639 -0.000004946807 -1181.83459022547 -0.000001679084 -1181.83463539619 -0.000045170721 -1181.83463576729 -0.000000371102 -1181.83463546425 0.000000303049 -1181.83463610628 -0.000000642037 -1181.83463614261 -0.000000036324 -1181.83463614685 -0.000000004245 -1181.83463614818 -0.000000001327 -1181.83463614834 -0.000000000157 -1181.83463614834 -0.000000000005 -1181.83463615 21 1.177002949656e+03 -5.648284367781e+03 1.853265535830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.87D-15 1.00D-09 XBig12= 3.53D+02 6.16D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.87D-15 1.00D-09 XBig12= 2.13D+02 3.32D+00. 102 vectors produced by pass 2 Test12= 9.87D-15 1.00D-09 XBig12= 4.58D-01 1.18D-01. 102 vectors produced by pass 3 Test12= 9.87D-15 1.00D-09 XBig12= 1.55D-04 1.14D-03. 68 vectors produced by pass 4 Test12= 9.87D-15 1.00D-09 XBig12= 1.90D-08 1.49D-05. 8 vectors produced by pass 5 Test12= 9.87D-15 1.00D-09 XBig12= 1.56D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 9.87D-15 1.00D-09 XBig12= 8.66D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.473 6.494 157.824 -2.472 7.086 119.147 348.690 12.695 359.376 -9.485 33.789 254.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.500S 2017-06-13T08:25:04.000+02:00 -88.31494 -18.78006 -18.77944 -18.75772 -18.72013 -14.05159 -9.97353 -9.95755 -9.95276 -9.95051 -9.94856 -9.94736 -9.94150 -9.93953 -9.93923 -9.92991 -9.91714 -7.90561 -5.92548 -5.92402 -5.92262 -0.98740 -0.92812 -0.89415 -0.88966 -0.85289 -0.82054 -0.74577 -0.71403 -0.70105 -0.68741 -0.65028 -0.62032 -0.58763 -0.58281 -0.56067 -0.53407 -0.49606 -0.48150 -0.45995 -0.45165 -0.44582 -0.43840 -0.42873 -0.41924 -0.41371 -0.41212 -0.40605 -0.39998 -0.38977 -0.38363 -0.36732 -0.35601 -0.34786 -0.34392 -0.34236 -0.33921 -0.33457 -0.29913 -0.27512 -0.26807 -0.26278 -0.26114 -0.25806 -0.25469 -0.24753 -0.21889 -0.21693 -0.18656 -0.10008 -0.08985 -0.07366 -0.02926 -0.02057 -0.00637 0.05224 0.06115 0.07018 0.08845 0.09048 0.09514 0.10443 0.11009 0.11305 0.11622 0.12258 0.13044 0.13563 0.13789 0.14435 0.15377 0.15501 0.16630 0.17260 0.17839 0.18277 0.18587 0.20324 0.20957 0.22315 0.22754 0.23449 0.24171 0.24644 0.25322 0.26262 0.27358 0.28749 0.29198 0.30321 0.31040 0.31282 0.32055 0.32486 0.32905 0.33352 0.33748 0.34857 0.35203 0.35788 0.36802 0.36929 0.37514 0.38055 0.39288 0.39991 0.40147 0.41724 0.43147 0.45517 0.46477 0.47249 0.48056 0.49479 0.52092 0.58454 0.59039 0.59833 0.60097 0.61782 0.63600 0.65106 0.65937 0.67929 0.68336 0.69985 0.71386 0.72388 0.75432 0.77283 0.79054 0.81481 0.82121 0.83320 0.84406 0.86331 0.87162 0.90110 0.90580 0.91438 0.92462 0.93907 0.95137 0.97198 0.98762 0.99140 1.00572 1.01404 1.03595 1.04115 1.05995 1.06571 1.09505 1.10891 1.12773 1.14068 1.14754 1.16110 1.17584 1.19594 1.20532 1.24600 1.27794 1.31934 1.34785 1.36616 1.43094 1.49625 1.56954 1.62759 1.73852 5.05748 5.12910 5.17624 7.41521 22.26165 22.44605 22.49134 22.50035 22.53987 22.58397 22.58751 22.62250 22.62581 22.67250 22.74719 31.44349 41.43305 41.44130 41.50315 41.55224 191.66350 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 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.922546 -0.513357 -0.558835 -0.503708 -0.467027 -0.337697 -0.407834 -0.338507 -0.007104 -0.278097 -0.321983 -0.257970 -0.234012 0.449429 -0.369221 -0.359666 -0.796840 0.239211 0.248422 0.234413 0.230271 0.232803 0.205296 0.223921 0.211576 0.295136 0.276245 0.246646 0.246127 0.231284 0.246864 0.231259 0.385178 0.395231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O N C C C C C C C C C C C 0.922546 -0.513357 -0.558835 -0.118529 -0.071796 -0.337697 0.079798 0.126176 -0.007104 0.160002 0.113513 0.037166 0.042232 0.449429 -0.122575 -0.113539 -0.087432 0.00000 3.16178517e+00 4.29992824e-01 -1.79613562e+00 2.28472949e+02 6.49389590e+00 1.57824120e+02 -2.47169018e+00 7.08573574e+00 1.19147143e+02 -8.5616 -0.0022 -0.0015 -0.0014 7.3086 10.8696 17.1709 29.2576 41.4479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9879 28.3638 41.4190 46.1153 100.4939 123.3300 125.2446 158.1633 162.5381 180.8138 185.8425 211.3840 233.0637 255.5774 274.2498 295.6658 316.4495 326.3505 343.1326 377.6327 393.9148 398.6837 407.6957 454.3123 503.2728 516.3231 583.6618 617.6412 621.8944 704.7025 732.0289 741.6388 771.1027 785.4166 818.3074 825.0673 844.0413 850.1828 887.1012 915.5511 928.8968 960.5437 972.3656 982.8194 991.6034 993.3275 1027.3024 1044.2189 1046.7539 1049.6890 1052.7812 1091.8311 1119.5488 1155.0975 1184.9857 1215.7570 1219.6841 1228.4257 1248.2149 1291.9923 1296.6543 1326.4073 1348.9516 1359.8154 1372.2316 1381.4604 1391.6183 1400.1631 1412.5585 1422.5677 1440.8582 1459.7813 1462.6755 1471.0599 1472.7403 1473.7400 1483.4099 1594.4258 1594.9568 2970.0867 2971.4005 2982.3952 2984.3941 2988.4434 3034.1082 3044.5832 3054.7923 3065.2302 3073.9422 3094.2481 3117.6019 3137.6096 3139.1326 3163.8048 3167.0048 3177.8957 1.0176 4.5033 4.5606 5.0835 4.4408 6.1523 4.2040 4.6014 3.4563 3.9932 4.0115 5.7258 7.6001 5.4252 4.9981 4.1219 4.4093 4.5063 2.8844 3.7100 4.2145 3.9090 2.9227 3.6064 2.8615 3.5188 4.4720 3.4359 6.9024 3.3177 2.4397 3.1464 2.2705 3.6101 1.9659 1.3858 3.0938 1.2526 1.9255 8.4256 1.1322 1.3148 2.8103 1.3855 1.4400 4.7572 2.0325 4.5292 3.8582 1.5986 2.4810 1.9716 1.2813 2.4683 1.1481 1.2567 2.9437 1.1175 1.2449 1.1828 1.2661 1.1839 1.2220 1.1811 1.2072 5.9391 3.0480 1.2161 1.1038 1.1387 1.0830 1.1018 1.1268 1.1128 1.8880 1.1795 1.0602 6.1020 6.8230 1.0620 1.0630 1.0389 1.0624 1.0602 1.1008 1.1004 1.1039 1.0949 1.0991 1.1002 1.0709 1.0893 1.0895 1.0952 1.0966 1.0702 0.0001 0.0021 0.0046 0.0064 0.0264 0.0551 0.0389 0.0678 0.0538 0.0769 0.0816 0.1507 0.2432 0.2088 0.2215 0.2123 0.2602 0.2828 0.2001 0.3117 0.3853 0.3661 0.2862 0.4386 0.4270 0.5527 0.8976 0.7723 1.5728 0.9707 0.7703 1.0197 0.7954 1.3121 0.7756 0.5558 1.2986 0.5334 0.8928 4.1612 0.5756 0.7147 1.5655 0.7885 0.8342 2.7656 1.2638 2.9098 2.4907 1.0378 1.6201 1.3848 0.9462 1.9404 0.9499 1.0944 2.5801 0.9936 1.1428 1.1633 1.2542 1.2272 1.3101 1.2867 1.3393 6.6780 3.4778 1.4047 1.2976 1.3578 1.3248 1.3834 1.4203 1.4189 2.4128 1.5094 1.3745 9.1397 10.2265 5.5198 5.5300 5.4447 5.5748 5.5786 5.9704 6.0096 6.0692 6.0609 6.1188 6.2061 6.1325 6.3181 6.3253 6.4592 6.4805 6.3680 0.7346 0.0887 0.0130 0.0670 3.0612 2.5185 2.3513 7.6305 0.5467 9.3923 7.1790 0.6759 10.6605 22.6417 14.7972 1.6527 15.9226 12.3660 16.1715 1.2589 14.2247 27.0396 0.0780 17.7350 35.9245 96.6483 9.9639 104.3208 3.0269 0.7202 234.1350 27.2644 41.1020 13.3439 13.4639 43.4613 6.6346 7.4915 6.4300 39.1753 249.3411 0.4756 26.4040 0.7480 0.9327 1.8339 13.0674 87.4492 23.6792 19.8597 21.9510 12.8694 10.4107 44.7129 11.3643 7.0286 6.3124 5.1392 37.8459 9.6011 3.1038 3.6059 21.1581 0.0822 12.5341 0.3526 10.0116 16.8125 7.1139 88.1589 13.8969 16.9645 12.6406 17.9015 23.8313 16.8706 0.7814 8.8576 1.2551 65.3877 18.8161 21.8437 71.8431 26.9142 1.7605 89.4386 10.0220 17.1929 43.4323 14.0325 341.5128 12.4097 5.8887 1.2919 8.6346 339.8354 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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