Gaussian 09 GINC-KIMIK2077 CBGUSER 000091758 EM64L-G09RevD.01 18-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 265.20496099999986 0 1 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11520.inp" -scrdir="/scratch/" chk=000091758.chk nprocshared=4 mem=3GB #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 000091758 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.1042 1.8038 1.811 1.7625 1.6264 1.5078 1.7155 1.417 1.222 1.4479 1.3852 1.5134 1.0939 1.0962 1.5359 1.527 1.096 1.0928 1.0947 1.5238 1.0976 1.0975 1.0965 1.0923 1.0957 1.0947 1.0938 1.0952 1.5138 1.0939 1.0942 1.0934 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 105.2727 93.0915 110.2579 109.4431 109.0647 110.7439 105.2976 111.9612 120.2123 123.4083 120.9779 115.3136 108.1812 109.8036 107.5805 111.1668 111.4615 108.5759 111.9104 108.651 108.0376 110.8162 108.598 108.7405 103.1912 112.2587 108.5 112.6004 110.9333 109.1963 113.8905 110.4935 108.7214 109.0802 108.054 106.2953 122.9387 109.2031 127.8578 110.0915 111.7981 112.5894 105.6612 107.1325 109.2341 111.0622 112.1762 109.7768 108.65 107.8226 107.1831 109.0115 109.6252 109.1436 109.986 110.2799 108.7792 110.9475 110.6004 110.5863 108.8613 108.8477 106.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 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 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 64.8445 -57.2056 -179.9986 177.3163 -59.9983 57.8111 -27.3412 -148.8365 90.394 -165.7517 14.032 177.5121 -61.2093 60.0015 114.6765 -58.7318 -127.0081 59.5835 -6.5953 179.9964 179.9991 -59.5591 59.4904 159.5555 38.0748 -79.912 -26.6949 -148.1756 93.8376 179.0587 -1.1711 5.1437 -175.0861 33.8854 155.1495 -82.1288 154.5204 -84.2155 38.5062 -84.1954 37.0687 159.7904 -58.8189 64.3583 -179.3498 179.7356 -57.0872 59.2047 60.3562 -176.4665 -60.1746 -170.7696 72.1099 -51.303 -47.4255 -164.546 72.0411 71.8682 -45.2523 -168.6652 -52.9334 68.8714 -172.0779 -176.8771 -55.0723 63.9783 67.9708 -170.2244 -51.1737 -179.8227 -58.9124 59.2936 59.9575 -179.1322 -60.9262 -60.0147 60.8956 179.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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= 10440 NPrTT= 49842 LenC2= 9219 LenP2D= 27698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.47D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00295 0.00341 0.00400 0.00494 0.00584 0.00735 0.00941 0.01174 0.01462 0.01607 0.01967 0.03512 0.03963 0.04159 0.04514 0.04791 0.04812 0.05475 0.05583 0.05609 0.05658 0.05684 0.05713 0.05741 0.05760 0.05766 0.05831 0.06285 0.07743 0.08692 0.08759 0.09221 0.09272 0.10830 0.11159 0.11210 0.11779 0.12444 0.12549 0.13463 0.15305 0.15851 0.15991 0.16001 0.16001 0.16014 0.16019 0.16038 0.16143 0.16326 0.18045 0.18691 0.19957 0.21399 0.21889 0.22377 0.23060 0.23593 0.24115 0.24588 0.25070 0.25327 0.25597 0.28115 0.29172 0.29959 0.30312 0.30709 0.31136 0.31694 0.32772 0.33962 0.33995 0.34090 0.34144 0.34169 0.34219 0.34228 0.34249 0.34281 0.34292 0.34326 0.34362 0.34371 0.34420 0.34467 0.34492 0.34602 0.35073 0.37288 0.41697 0.44123 0.46741 0.73236 0.95386 RFO step: Lambda=-7.37196579D-08. 1 2 3 0.00181197 0.00000155 0.00000000 0.00000093 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 4.26132 3.68085 3.58514 3.55985 3.26029 3.02298 3.39673 2.83161 2.35270 2.81053 2.65354 2.90889 2.08197 2.09202 2.91711 2.90191 2.08999 2.07799 2.08020 2.91375 2.09447 2.09726 2.09325 2.08458 2.08752 2.09037 2.08662 2.08802 2.88195 2.09248 2.09078 2.09001 2.08404 2.08354 1.67954 1.57213 1.76024 2.02511 1.90709 2.06202 1.82131 1.87443 2.08380 2.08804 2.13581 2.03768 1.85171 1.91175 1.91563 1.95971 1.92957 1.89508 1.87547 1.90560 1.82694 1.98692 1.93215 1.92885 1.83204 1.89707 1.88962 1.95158 1.96020 1.92888 1.99870 1.91455 1.85565 1.92578 1.91226 1.84984 2.17513 1.89641 2.21163 1.91198 1.94322 1.94176 1.88647 1.88970 1.88905 1.93589 1.93711 1.93420 1.88429 1.88368 1.88666 1.84053 1.90332 1.89968 1.94780 1.95824 1.91193 1.91770 1.93148 1.92659 1.89484 1.89763 1.89488 2.06634 -0.18365 -2.30505 2.51749 -1.60287 0.46252 -0.47837 -2.56884 1.61842 -2.96317 0.17260 3.00150 -1.05567 1.02366 2.01290 -0.89931 -2.39965 0.97133 -0.19728 -3.10948 -3.09664 -1.00276 1.08225 2.76959 0.65061 -1.42847 -0.58875 -2.70773 1.49637 3.13083 -0.01674 0.21241 -2.93516 0.65628 2.71003 -1.39299 2.74417 -1.48526 0.69490 -1.41969 0.63406 2.81422 -1.19497 0.98114 2.97401 2.97577 -1.13131 0.86156 0.79037 2.96648 -1.32383 3.12456 1.03892 -1.06987 -1.06307 3.13447 1.02568 1.12408 -0.96156 -3.07036 -1.01245 1.08221 -3.10443 3.10057 -1.08795 1.00859 1.07029 -3.11823 -1.02169 3.13851 -1.05233 1.04581 1.07421 -3.11664 -1.01850 -1.07920 1.01314 3.11128 0.00004 0.00001 0.00001 0.00000 -0.00004 0.00015 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00034 0.00008 0.00016 -0.00007 0.00032 -0.00006 0.00026 -0.00006 0.00010 0.00015 -0.00010 -0.00001 -0.00002 0.00002 -0.00008 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 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0.00019 0.00013 0.00019 0.00051 0.00045 0.00051 -0.00091 -0.00077 -0.00089 -0.00083 -0.00069 -0.00082 -0.00091 -0.00077 -0.00090 0.00008 0.00002 0.00010 0.00017 0.00011 0.00019 -0.00012 -0.00018 -0.00010 -0.00002 -0.00012 0.00001 -0.00003 -0.00013 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00006 0.00006 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00004 -0.00007 0.00006 -0.00004 0.00003 0.00008 0.00001 0.00010 -0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00000 0.00006 -0.00004 -0.00001 0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00008 0.00004 0.00001 -0.00011 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00006 0.00006 0.00002 -0.00006 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 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-0.00064 -0.00052 -0.00062 -0.00059 -0.00047 -0.00058 -0.00059 -0.00047 -0.00057 0.00014 0.00009 0.00013 0.00016 0.00012 0.00015 -0.00002 -0.00007 -0.00003 4.26165 3.68108 3.58523 3.55998 3.26009 3.02331 3.39665 2.83186 2.35263 2.81063 2.65370 2.90881 2.08196 2.09202 2.91719 2.90190 2.08996 2.07799 2.08018 2.91369 2.09445 2.09729 2.09323 2.08456 2.08750 2.09035 2.08663 2.08802 2.88192 2.09245 2.09074 2.09003 2.08402 2.08351 1.67980 1.57217 1.76022 2.02505 1.90695 2.06230 1.82121 1.87444 2.08406 2.08805 2.13614 2.03747 1.85169 1.91162 1.91555 1.95993 1.92938 1.89526 1.87545 1.90549 1.82676 1.98681 1.93232 1.92908 1.83184 1.89697 1.88965 1.95163 1.96030 1.92898 1.99886 1.91441 1.85567 1.92580 1.91215 1.84988 2.17511 1.89632 2.21174 1.91201 1.94323 1.94174 1.88651 1.88967 1.88903 1.93588 1.93717 1.93412 1.88436 1.88371 1.88659 1.84046 1.90331 1.89956 1.94786 1.95830 1.91200 1.91770 1.93143 1.92657 1.89483 1.89764 1.89494 2.06755 -0.18274 -2.30401 2.51730 -1.60327 0.46224 -0.47859 -2.56895 1.61824 -2.96320 0.17237 3.00149 -1.05559 1.02384 2.01155 -0.90127 -2.40112 0.96924 -0.19848 -3.11129 -3.09580 -1.00188 1.08313 2.76808 0.64892 -1.43026 -0.58962 -2.70878 1.49522 3.13209 -0.01569 0.21305 -2.93473 0.65689 2.71042 -1.39236 2.74473 -1.48491 0.69549 -1.41888 0.63466 2.81507 -1.19451 0.98163 2.97450 2.97644 -1.13060 0.86226 0.79069 2.96683 -1.32349 3.12505 1.03933 -1.06943 -1.06276 3.13471 1.02595 1.12471 -0.96100 -3.06976 -1.01309 1.08170 -3.10505 3.09998 -1.08842 1.00802 1.06970 -3.11870 -1.02226 3.13865 -1.05224 1.04594 1.07437 -3.11653 -1.01835 -1.07922 1.01307 3.11125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000016 0.006844 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.211509e-08 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 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.255 1.9478 1.8972 1.8838 1.7253 1.5997 1.7975 1.4984 1.245 1.4873 1.4042 1.5393 1.1017 1.1071 1.5437 1.5356 1.106 1.0996 1.1008 1.5419 1.1083 1.1098 1.1077 1.1031 1.1047 1.1062 1.1042 1.1049 1.5251 1.1073 1.1064 1.106 1.1028 1.1026 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 96.2303 90.0765 100.8544 116.0301 109.2684 118.145 104.3534 107.3967 119.3929 119.6359 122.3731 116.7503 106.0951 109.5354 109.7576 112.283 110.5561 108.58 107.4567 109.1827 104.6759 113.8421 110.7043 110.5149 104.9679 108.6943 108.2674 111.8174 112.3113 110.5165 114.5168 109.6958 106.3209 110.3391 109.5646 105.9879 124.6256 108.6563 126.7172 109.5484 111.3383 111.2549 108.0868 108.2719 108.2348 110.9182 110.9883 110.8217 107.9618 107.9267 108.0979 105.4545 109.0522 108.8436 111.6006 112.1989 109.5456 109.8762 110.6659 110.3854 108.5663 108.7262 108.5685 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 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 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 118.3925 -10.5222 -132.0699 144.2414 -91.8379 26.5007 -27.4087 -147.1835 92.7287 -169.7773 9.8892 171.9734 -60.4852 58.6515 115.3306 -51.5266 -137.4897 55.6531 -11.3031 -178.1603 -177.4243 -57.4537 62.0084 158.6859 37.2774 -81.8453 -33.7328 -155.1414 85.7359 179.3834 -0.959 12.17 -168.1724 37.602 155.2734 -79.8127 157.2295 -85.0991 39.8149 -81.3425 36.3289 161.2429 -68.4667 56.2153 170.3983 170.4988 -64.8193 49.3638 45.285 169.9669 -75.85 179.0242 59.5256 -61.2993 -60.9096 179.5919 58.767 64.405 -55.0936 -175.9185 -58.0093 62.0063 -177.8707 177.6496 -62.3348 57.7882 61.3231 -178.6613 -58.5383 179.8236 -60.2943 59.9204 61.5475 -178.5704 -58.3557 -61.8334 58.0487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.125837 0.000000 2.104202 4.235495 0.000000 3.072902 4.786213 1.626397 0.000000 2.968749 5.216653 1.507831 2.579905 0.000000 3.433342 2.634718 3.060309 3.156963 4.515404 0.000000 3.119064 2.575136 1.715459 2.657097 2.674143 2.342985 0.000000 4.202783 2.611735 2.788290 3.854713 3.086062 3.570171 1.447934 0.000000 1.803809 6.825524 3.111432 3.601947 3.444365 4.947696 4.599682 5.642803 0.000000 5.404934 1.811035 4.022823 4.747715 4.505376 3.780304 2.398828 1.513403 6.949917 0.000000 2.771316 7.861322 4.530049 5.048201 4.878558 5.911119 5.855116 6.875827 1.535865 8.155496 0.000000 3.552703 1.762510 2.703291 3.185984 3.954963 1.221955 1.385212 2.393843 5.173383 2.594336 6.266586 0.000000 2.710549 7.133135 3.373240 3.116341 3.868587 4.970986 4.935840 6.143160 1.526971 7.323189 2.521383 5.383495 0.000000 3.211597 8.055891 5.084865 5.979700 5.273436 6.459466 6.188064 6.984904 2.564504 8.291763 1.523845 6.650199 3.901559 0.000000 4.431622 4.976352 2.640567 1.417036 3.175178 3.859969 3.163368 4.043825 4.929539 4.672358 6.408923 3.697881 4.331591 7.335482 0.000000 5.400212 6.020173 3.935949 2.386830 4.537206 4.603430 4.511842 5.483830 5.639014 5.944758 7.017772 4.752648 4.664359 8.149914 1.513751 0.000000 4.605697 3.575964 2.902440 3.865180 2.708845 4.368472 2.089610 1.093933 5.785958 2.163948 7.119996 3.260306 6.218519 7.278972 3.825570 5.311069 0.000000 4.107726 3.033865 3.167994 4.520592 3.331858 4.015794 2.063227 1.096170 5.598471 2.169312 6.675749 2.908304 6.354027 6.549186 4.935745 6.393229 1.778279 0.000000 2.383126 7.168649 3.198271 3.852431 3.020915 5.579176 4.768729 5.602428 1.096012 7.017951 2.152636 5.592792 2.146688 2.802031 5.030058 5.860967 5.564723 5.517302 0.000000 6.173110 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|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 0.74106 1.22733 0.97771 1.00796 1.07826 0.86718 1.78924 1.79989 1.80811 0.21157 0.21062 0.20883 0.59283 0.71902 0.83016 0.31623 0.68365 0.84440 0.74105 1.22733 0.97772 1.00757 1.08637 0.82722 1.79685 1.80615 1.79441 0.21049 0.20920 0.21101 0.68648 0.80408 0.65677 0.48632 0.76439 0.40940 0.74222 1.22734 0.95346 1.02645 1.02380 0.33890 1.83075 1.82983 1.83414 0.16427 0.16528 0.16395 0.59021 0.56563 0.60948 0.37532 0.32427 0.21064 1.13222 0.85954 0.92174 0.94825 1.17860 1.04146 1.26585 0.38818 0.25613 0.47399 1.13254 0.85916 0.95188 1.00199 1.17711 1.19136 1.01756 0.46117 0.47366 0.32641 1.13249 0.85916 0.97717 0.84345 1.19514 1.07554 1.12355 0.33399 0.34826 0.25423 1.15918 0.83104 0.80527 0.77574 1.01125 1.14094 0.96080 0.30660 0.42840 0.13297 1.17425 0.81428 0.73620 0.57563 0.83792 0.94635 0.87907 0.03337 0.18382 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0.5890 12.4758 -4.5335 17.2172 1.7980 -19.0152 0.5890 12.4758 -4.5335 35.7700 -61.9808 -3.0297 -9.8761 -6.7817 -35.9161 5.6580 -11.6004 -11.4101 13.7744 -4380.9309 -1863.3526 -823.6759 39.3709 160.5585 75.8091 -27.5863 73.3167 -40.7976 -1070.6110 -913.1794 -440.9746 -46.1430 43.1087 18.0360 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 0 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413458 0.000000 2.254993 4.441309 0.000000 3.086553 5.010633 1.725269 0.000000 3.287869 5.359800 1.599692 2.852942 0.000000 3.464261 2.786386 3.154203 3.201574 4.657344 0.000000 3.315271 2.685663 1.797474 2.782986 2.740317 2.369000 0.000000 4.392719 2.734466 2.843716 4.051590 3.032902 3.646262 1.487266 0.000000 1.947823 6.872956 3.135659 4.187091 3.221991 5.308204 4.515750 5.195111 0.000000 5.621242 1.897174 4.097495 4.933952 4.456034 3.898959 2.418852 1.539319 6.651666 0.000000 2.825052 7.538451 4.427572 5.586191 4.528169 6.104598 5.496903 6.029839 1.543670 7.444322 0.000000 3.693689 1.883792 2.811677 3.290290 4.064730 1.244995 1.404193 2.462462 5.291248 2.675348 6.118979 0.000000 2.849179 7.976493 3.822522 4.342265 3.828822 6.126747 5.483792 6.298720 1.535626 7.739085 2.580205 6.257260 0.000000 3.341839 6.969787 4.691219 6.126308 4.761458 6.034730 5.289534 5.536300 2.595323 6.861342 1.541892 5.861241 3.961237 0.000000 4.545354 5.138229 2.785574 1.498424 3.495366 3.869724 3.289046 4.303420 5.546463 4.863006 6.982578 3.766725 5.637969 7.441930 0.000000 5.377169 6.151741 4.050430 2.406027 4.875212 4.541349 4.609788 5.740774 6.467783 6.160997 7.898746 4.776431 6.301264 8.523167 1.525061 0.000000 4.756958 3.719181 2.910270 4.088418 2.551608 4.463775 2.126406 1.101729 5.235627 2.206678 6.198806 3.346892 6.201159 5.826513 4.170734 5.681390 0.000000 4.321960 3.115855 3.260200 4.724112 3.349534 4.044305 2.133233 1.107051 4.956184 2.189011 5.534197 2.946390 6.239525 4.804582 5.216085 6.643185 1.793491 0.000000 2.471589 6.588045 2.826931 4.139042 2.432093 5.415244 4.138249 4.560873 1.105973 6.079855 2.193919 5.146928 2.184424 2.761187 5.327713 6.438144 4.438997 4.317342 0.000000 6.388738 2.479066 4.990862 5.974302 5.166888 4.816744 3.362329 2.199283 7.283337 1.099626 7.931189 3.606082 8.467387 7.165923 5.926810 7.246467 2.738686 2.423181 6.648306 0.000000 6.173708 2.473911 4.380836 4.908444 4.674760 4.277742 2.859898 2.206314 7.206082 1.100792 8.154458 3.141286 8.140824 7.712214 4.503637 5.736028 2.474268 3.100659 6.608833 1.808148 0.000000 2.939853 7.866649 4.924541 5.863643 5.303549 6.157960 5.972858 6.682274 2.182797 8.017097 1.108348 6.382790 2.873266 2.189486 7.330694 8.085355 6.964532 6.221461 3.100512 8.554114 8.734236 0.000000 3.800354 8.521860 5.196441 6.326052 5.022612 7.148181 6.380052 6.811256 2.139511 8.278229 1.109825 7.115973 2.700121 2.180646 7.673961 8.582848 6.844963 6.305783 2.590951 8.726735 8.957744 1.771371 0.000000 3.846781 8.847909 4.664227 5.274437 4.339837 7.157005 6.313824 6.963077 2.173357 8.456101 2.837638 7.196110 1.107702 4.215113 6.472351 7.169147 6.751242 6.837282 2.547574 9.114827 8.860507 3.264219 2.501964 0.000000 3.027206 7.766175 3.404765 3.619450 3.380074 5.900566 5.180758 6.056854 2.192668 7.448685 3.536873 6.010635 1.103115 4.777415 4.785532 5.389531 5.859985 6.188307 2.512852 8.255215 7.709598 3.867808 3.729443 1.789573 0.000000 3.043274 8.395987 4.440214 4.723014 4.742319 6.280412 6.043244 7.007822 2.192796 8.382683 2.846043 6.614492 1.104666 4.328356 6.085453 6.542001 7.029507 6.946683 3.108016 9.149017 8.802312 2.697188 3.024086 1.792925 1.788787 0.000000 3.796930 6.906446 4.626100 6.205970 4.363722 6.317500 5.158646 5.140110 2.854044 6.509789 2.195218 5.932267 4.231428 1.106178 7.394187 8.603528 5.285571 4.356434 2.574951 6.723395 7.343510 3.112158 2.540333 4.348507 4.926765 4.833589 0.000000 2.918892 6.052318 4.304300 5.722431 4.676468 5.145673 4.623770 4.946652 2.884789 6.151407 2.194608 5.003822 4.348597 1.104194 7.026112 8.097310 5.423309 4.209633 3.084931 6.474638 7.048619 2.557838 3.105426 4.836750 5.035314 4.640547 1.787796 0.000000 4.303412 7.784553 5.782971 7.190331 5.852809 6.909694 6.303999 6.494927 3.545417 7.754230 2.193057 6.781247 4.762297 1.104933 8.526696 9.577919 6.823104 5.680083 3.790386 7.972992 8.657490 2.526713 2.520285 4.892000 5.678764 4.996057 1.787995 1.788331 0.000000 4.865236 4.246884 2.998011 2.134150 3.783884 3.440077 2.841107 3.740327 6.039153 4.004421 7.382068 3.150212 6.367759 7.628892 1.107294 2.189803 3.735474 4.745333 5.753167 5.078376 3.552274 7.752477 8.151726 7.224128 5.615459 6.836821 7.543057 7.095242 8.701735 0.000000 4.986336 5.746013 3.030209 2.130798 3.197030 4.780081 3.710012 4.440768 5.628436 5.111332 7.121148 4.486905 5.632020 7.605589 1.106392 2.196572 4.029491 5.353561 5.246787 6.099477 4.682401 7.597367 7.687781 6.318948 4.703995 6.226753 7.422783 7.320702 8.707677 1.808296 0.000000 6.423445 6.577675 4.919733 3.385806 5.588745 5.309117 5.283014 6.257084 7.474206 6.490111 8.926329 5.437835 7.303822 9.505462 2.167010 1.105987 6.122022 7.244076 7.360260 7.546155 5.892854 9.156648 9.590490 8.121316 6.350638 7.589697 9.520293 9.073126 10.574426 2.539995 2.550205 0.000000 5.409330 7.044360 4.317537 2.650688 5.014459 5.214435 5.238526 6.396576 6.281671 7.001666 7.738887 5.523417 5.859387 8.544723 2.174664 1.102827 6.260148 7.223858 6.331809 8.078775 6.639792 7.888465 8.326646 6.669094 4.885857 6.038139 8.660384 8.233073 9.583234 3.104821 2.536715 1.793363 0.000000 5.285400 5.888285 4.282150 2.643200 5.391489 4.024571 4.656977 5.924057 6.635096 6.237062 7.963114 4.505045 6.551614 8.550110 2.170916 1.102560 6.065098 6.776232 6.739519 7.335284 5.896852 8.022870 8.738778 7.512965 5.750397 6.648939 8.747373 8.020078 9.562616 2.525656 3.106369 1.794943 1.790604 0.000000 0.4714871 0.2646016 0.2067814 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= 208 208 208 208 208 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 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= 10440 NPrTT= 49842 LenC2= 9186 LenP2D= 27298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.60D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1769.82329331522 -1769.08244128823 0.740852026986 -1770.16488472066 -1.082443432424 -1770.38432155625 -0.219436835598 -1770.44397751343 -0.059655957179 -1770.45811189742 -0.014134383991 -1770.46040059940 -0.002288701974 -1770.46073508786 -0.000334488467 -1770.46079912772 -0.000064039856 -1770.46080714366 -0.000008015941 -1770.46080905363 -0.000001909970 -1770.46080280142 0.000006252208 -1770.46080303079 -0.000000229368 -1770.46080293143 0.000000099362 -1770.46080332329 -0.000000391857 -1770.46080334279 -0.000000019500 -1770.46080334314 -0.000000000354 -1770.46080334326 -0.000000000123 -1770.46080334323 0.000000000031 -1770.46080334327 -0.000000000040 -1770.46080334 20 1.766038434353e+03 -7.505871386566e+03 2.307459551985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03687903e-01 -4.20069678e-01 -9.34958733e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005357044 0.055243989 0.042575141 -0.040370387 0.029776170 0.032631243 0.004936710 0.014812422 0.019156417 0.019093349 -0.022692625 0.044344468 0.006481579 -0.005925423 -0.095410833 0.025082095 -0.012391553 0.032192402 -0.006252193 -0.003641758 0.011275046 0.009298469 0.007429857 -0.028507870 0.025492219 -0.033391361 -0.010312131 -0.007788563 -0.009429954 -0.014384451 -0.005938782 0.010111664 0.003120553 -0.001214576 -0.000961669 -0.006076579 0.009078235 -0.011403071 -0.001470006 0.004108652 0.004880218 0.000184203 -0.020744420 -0.023169942 -0.008342221 0.005408590 -0.000084357 0.006039331 0.001428043 -0.001366050 -0.005913241 -0.001081170 0.007639894 -0.005277231 0.000236779 0.001170792 -0.006651110 -0.000180974 0.004299005 -0.000521651 -0.004126433 -0.003704505 -0.001686279 -0.001956961 -0.001980019 0.006817733 0.001034023 -0.008118661 -0.003069173 0.008034974 -0.001846659 -0.000917173 -0.007269758 -0.002288426 -0.000238364 -0.003303222 0.001810700 0.004021981 -0.000911146 0.001250242 -0.006955501 -0.005815839 0.003950833 0.000923852 0.006002491 0.003494744 0.001110991 -0.010218068 0.003859957 0.000626188 -0.000680840 -0.001395290 -0.009720740 -0.005223178 -0.004065605 -0.002676547 0.004777229 -0.003223116 -0.002430066 -0.002059882 0.001349555 0.005541618 0.095410833 0.016815805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1770.51462531634 -1770.51477268247 -0.000147366121 -1770.51476946056 0.000003221908 -1770.51477362066 -0.000004160101 -1770.51511264496 -0.000339024304 -1770.51511244743 0.000000197530 -1770.51511282287 -0.000000375440 -1770.51511318281 -0.000000359933 -1770.51511326850 -0.000000085697 -1770.51511326952 -0.000000001019 -1770.51511326990 -0.000000000377 -1770.51511326989 0.000000000007 -1770.51511326989 0.000000000003 -1770.51511327 13 1.764153976420e+03 -7.396096748946e+03 2.253988578277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.105588 -88.100411 -76.504764 -18.799227 -18.770382 -18.758807 -14.062309 -10.039126 -9.968296 -9.964900 -9.954410 -9.944528 -9.907720 -9.895823 -9.892108 -9.886012 -7.706554 -7.700583 -6.475174 -5.729159 -5.725388 -5.724499 -5.719190 -5.716049 -5.709496 -4.691742 -4.691212 -4.690688 -0.985250 -0.956197 -0.900118 -0.874222 -0.752208 -0.744017 -0.701209 -0.683187 -0.674930 -0.650115 -0.596515 -0.578222 -0.570396 -0.563923 -0.514384 -0.498112 -0.473412 -0.456762 -0.440361 -0.432250 -0.417183 -0.403075 -0.394843 -0.392524 -0.387604 -0.375929 -0.373518 -0.373090 -0.367526 -0.362632 -0.349182 -0.344201 -0.333308 -0.328653 -0.315423 -0.311687 -0.307444 -0.301696 -0.295870 -0.281233 -0.270209 -0.253920 -0.250868 -0.244957 -0.233393 -0.223584 -0.216635 -0.095020 -0.050608 -0.034642 -0.025903 0.000906 0.008896 0.035036 0.036237 0.070768 0.081298 0.088853 0.091237 0.100023 0.103130 0.111856 0.114824 0.125024 0.132784 0.141383 0.148272 0.152683 0.162137 0.165014 0.167225 0.171305 0.175854 0.182727 0.186740 0.190147 0.192862 0.194874 0.200967 0.208253 0.213350 0.229990 0.241724 0.250685 0.260518 0.262758 0.268071 0.272489 0.279382 0.283318 0.286713 0.292326 0.301320 0.308380 0.313431 0.324685 0.333565 0.340308 0.350564 0.357681 0.383111 0.399790 0.414418 0.420136 0.427112 0.434568 0.455712 0.466004 0.480787 0.486107 0.493467 0.539408 0.544980 0.569687 0.572692 0.584604 0.602625 0.621550 0.636266 0.638049 0.678417 0.699649 0.701919 0.723608 0.729275 0.751097 0.781182 0.796915 0.817036 0.844547 0.850577 0.868157 0.871272 0.885697 0.894715 0.907286 0.932199 0.937706 0.956275 0.963602 0.983825 0.993132 1.028808 1.040404 1.052014 1.068153 1.074143 1.083456 1.085215 1.090030 1.112505 1.117526 1.125176 1.147911 1.166046 1.208228 1.219208 1.249359 1.254058 1.328386 1.334093 1.491567 1.627992 1.703921 4.668991 4.708669 4.775646 5.107322 5.122978 5.141295 5.175316 5.179880 5.244147 6.256929 7.379664 7.391802 22.367643 22.470643 22.479987 22.482189 22.586298 22.598420 22.613956 22.635331 22.651455 31.446745 41.446923 41.493949 41.535943 166.625653 191.616296 191.628525 121.096049 121.096091 106.132906 29.117602 29.116727 29.119189 22.046413 15.958017 15.958896 15.960426 15.956854 15.959443 15.958439 15.956561 15.956679 15.957544 18.392701 18.393715 15.607581 17.454500 17.459294 17.453185 17.461358 17.472885 17.474433 14.672277 14.673761 14.674772 2.523222 2.564208 2.548719 2.275670 1.567510 1.776642 1.626301 1.901675 1.671854 1.745672 1.852730 1.732129 1.508722 1.685021 1.435634 1.785570 1.318725 1.406400 1.402088 1.109521 1.688985 1.661398 1.244999 1.187745 1.092868 1.456171 1.755314 2.004165 1.195062 1.570688 1.256310 1.585560 1.115124 1.241106 1.821005 1.296185 1.324505 1.783406 1.470999 1.584590 2.060062 2.102663 2.216550 2.157125 2.392525 1.916236 1.919340 3.057429 2.327909 2.112831 2.058380 2.520063 2.605767 2.322875 2.154800 1.821800 1.275998 1.250680 1.475592 1.215383 1.244774 1.368735 1.244859 1.091640 1.289454 1.348055 1.366227 1.304204 1.125519 1.075988 1.010052 1.070842 1.032734 1.096501 1.202624 1.184313 1.239347 1.082644 1.465773 1.501910 1.183956 1.217646 1.556876 1.515709 1.634730 1.430010 1.603584 1.511503 1.384356 1.321372 1.648048 1.553548 1.452231 1.707774 1.558597 2.098725 1.904859 1.987812 1.939377 2.135302 1.683761 1.741297 2.557288 1.877849 2.593883 2.440127 2.666754 2.525102 2.323190 2.774331 2.725503 2.471592 2.529447 2.494236 2.580393 2.738732 2.376426 2.539614 2.460394 2.518858 2.552762 2.583556 2.647939 2.600597 2.559386 2.585772 2.694048 2.746305 2.719023 2.754091 2.773891 2.960731 2.854528 2.951227 3.009038 2.987851 2.877384 3.051526 3.132848 3.006618 3.070740 2.990848 2.788347 2.649035 2.751600 2.783996 2.632818 2.715518 2.602339 2.661576 2.672338 2.703312 2.613014 2.905140 2.821502 2.602514 2.875766 2.742659 2.745257 3.803989 2.689839 4.855680 5.052695 5.200393 11.482154 11.543293 11.514574 13.839508 13.882243 13.840705 13.829979 13.867840 13.838406 25.474109 29.715202 29.704641 57.397663 57.414889 57.407933 57.406785 57.380787 57.405707 57.382132 57.384819 57.373254 80.073974 105.851763 105.847469 105.843245 431.470051 495.172282 495.187138 1.764153976420D+03 PT5334.400S 2017-06-18T21:02:16.000+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 33 34 S S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085972 0.297192 1.024059 -0.465957 -0.592855 -0.142989 -0.552194 -0.290991 -0.392231 -0.723036 -0.349189 -0.057270 -0.646843 -0.684634 -0.202259 -0.672939 0.274406 0.267366 0.303685 0.286205 0.286561 0.224140 0.215229 0.209953 0.263292 0.242530 0.217967 0.233358 0.219484 0.209377 0.231354 0.210479 0.229260 0.241518 0.00000 -18.75881 -14.06231 -10.03913 -9.96830 -9.96490 -9.95441 -9.94453 -9.90772 -9.89582 -9.89211 -9.88601 -7.70655 -7.70058 -6.47517 -5.72916 -5.72539 -5.72450 -5.71919 -5.71605 -5.70950 -4.69174 -4.69121 -4.69069 -0.98525 -0.95620 -0.90012 -0.87422 -0.75221 -0.74402 -0.70121 -0.68319 -0.67493 -0.65011 -0.59652 -0.57822 -0.57040 -0.56392 -0.51438 -0.49811 -0.47341 -0.45676 -0.44036 -0.43225 -0.41718 -0.40307 -0.39484 -0.39252 -0.38760 -0.37593 -0.37352 -0.37309 -0.36753 -0.36263 -0.34918 -0.34420 -0.33331 -0.32865 -0.31542 -0.31169 -0.30744 -0.30170 -0.29587 -0.28123 -0.27021 -0.25392 -0.25087 -0.24496 -0.23339 -0.22358 -0.21664 -0.09502 -0.05061 -0.03464 -0.02590 0.00091 0.00890 0.03504 0.03624 0.07077 0.08130 0.08885 0.09124 0.10002 0.10313 0.11186 0.11482 0.12502 0.13278 0.14138 0.14827 0.15268 0.16214 0.16501 0.16723 0.17130 0.17585 0.18273 0.18674 0.19015 0.19286 0.19487 0.20097 0.20825 0.21335 0.22999 0.24172 0.25069 0.26052 0.26276 0.26807 0.27249 0.27938 0.28332 0.28671 0.29233 0.30132 0.30838 0.31343 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.91819 0.61656 0.74111 1.22725 0.97882 1.00732 1.09022 0.85425 1.80037 1.80291 1.79071 0.21070 0.21030 0.21208 0.72130 0.75399 0.60104 0.68188 0.73640 0.37533 0.74231 1.22721 0.95545 1.02559 1.02616 0.43438 1.82894 1.82756 1.83127 0.16562 0.16648 0.16415 0.54832 0.52421 0.58267 0.35231 0.34132 0.20657 1.13252 0.85926 0.94629 0.96494 1.11581 1.06341 1.19676 0.36239 0.34862 0.47303 1.13272 0.85906 0.96399 1.01985 1.17381 1.18911 0.94442 0.48528 0.50526 0.34423 1.13255 0.85910 0.98081 0.85645 1.17650 1.10128 1.09163 0.37515 0.34953 0.24372 1.15935 0.83099 0.81372 0.78756 1.03043 1.05676 0.95381 0.35442 0.37601 0.14706 1.17434 0.81430 0.73655 0.60003 0.88003 0.89289 0.85295 0.06605 0.13218 0.12547 1.17450 0.81406 0.72175 0.71458 0.79135 0.89332 0.86334 0.11187 0.08776 0.19476 1.17433 0.81422 0.71894 0.78494 0.89004 0.95633 0.79730 0.13021 0.28864 0.12738 1.17431 0.81427 0.72499 0.61062 0.87561 0.85325 0.92311 0.13241 0.04035 0.19419 1.17461 0.81419 0.78731 0.38619 0.81779 0.79647 0.85253 0.14426 0.15870 0.06984 1.17426 0.81431 0.72658 0.67505 0.91068 0.86745 0.92735 0.19250 0.13384 0.20825 1.17425 0.81438 0.72434 0.68585 0.91822 0.86741 0.91993 0.21355 0.13623 0.21533 1.17447 0.81423 0.75140 0.60677 0.76552 0.87360 0.92501 0.08548 0.08738 0.13194 1.17422 0.81436 0.72775 0.67964 0.92822 0.88115 0.90906 0.20880 0.15012 0.18323 0.50776 0.21514 0.51131 0.23429 0.50671 0.18614 0.50813 0.21818 0.51011 0.20842 0.51142 0.27209 0.51054 0.28051 0.50808 0.28075 0.50842 0.24595 0.50806 0.26805 0.51013 0.27983 0.50829 0.26041 0.51064 0.27177 0.51418 0.26601 0.51419 0.25821 0.50640 0.28690 0.50817 0.25744 0.50711 0.24592 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 S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.051228 0.204036 1.049502 -0.463018 -0.617745 -0.166723 -0.510115 -0.274779 -0.367292 -0.682332 -0.343103 -0.001887 -0.630274 -0.669481 -0.215805 -0.656549 0.277100 0.254401 0.307149 0.273696 0.281471 0.216488 0.208956 0.211167 0.245625 0.223891 0.210040 0.231298 0.217587 0.219819 0.227597 0.206696 0.234391 0.246965 0.00000 -6.88443347e-02 5.29950572e-02 -1.49785666e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1750 0.1347 -3.8072 3.8136 -104.4441 -111.7615 -131.4203 5.5142 11.0589 -5.0739 11.4312 4.1138 -15.5450 5.5142 11.0589 -5.0739 38.5679 -8.7506 -59.2320 -21.0466 -1.4156 -45.3717 -3.3865 15.2415 -28.1999 13.0752 -4346.7073 -2218.2952 -864.4188 69.9628 119.4368 97.2409 16.1063 83.3894 18.1655 -1083.7599 -880.6349 -514.9012 -23.0633 42.0098 10.0636 0 -1770.5151133 6.743E-9 2.581E-5 8.4988091,3.0585262,-11.5573353,4.0996545,8.2220233,-3.7723442 C01 [X(C9H18N1O3P1S2)] -0.0688443 0.0529951 -1.4978567 @ 0.000009656 0.000005850 0.000012677 -0.000004325 -0.000003631 0.000009053 -0.000072299 -0.000074047 0.000113132 0.000023657 0.000073167 -0.000003058 0.000027588 -0.000000481 -0.000146527 -0.000010225 0.000010869 -0.000023817 0.000054032 -0.000014981 0.000000792 -0.000014821 0.000021106 -0.000013342 -0.000002610 -0.000010892 -0.000019573 0.000003176 -0.000010170 -0.000037320 0.000010527 0.000031843 0.000009445 -0.000017616 -0.000006271 0.000055561 0.000012627 0.000004384 0.000004109 0.000002875 -0.000013762 -0.000000239 -0.000027482 -0.000031483 -0.000013018 0.000006106 -0.000001672 0.000006075 0.000010324 -0.000003396 0.000004870 -0.000012706 0.000003853 0.000016661 -0.000008974 0.000003528 0.000013221 -0.000001378 0.000001318 0.000009731 0.000000843 0.000000436 0.000006100 -0.000007632 -0.000003383 -0.000003098 0.000003398 0.000009287 -0.000004841 -0.000000932 0.000005423 0.000008250 0.000006196 0.000007368 0.000002091 -0.000002354 -0.000000336 -0.000004302 0.000001621 0.000001115 0.000007995 -0.000000293 0.000007876 0.000003546 -0.000001790 -0.000002723 0.000009219 0.000005999 -0.000003628 -0.000003288 0.000005477 -0.000000581 0.000004295 0.000001723 -0.000006019 -0.000005048 -0.000001490 0.000003010 -0.000008303 0.000001101 -0.000002979 -0.000011049 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000091758 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H18NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.20496099999986 0 1 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12404.inp" -scrdir="/scratch/" chk=000091758-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091758 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000164 0.000044 0.093359 0.029310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.460770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.4390524288 220 492 220 75 75 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 0 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413459 0.000000 2.254994 4.441309 0.000000 3.086554 5.010633 1.725269 0.000000 3.287870 5.359800 1.599692 2.852942 0.000000 3.464261 2.786387 3.154203 3.201574 4.657344 0.000000 3.315272 2.685663 1.797474 2.782987 2.740316 2.369000 0.000000 4.392719 2.734466 2.843715 4.051590 3.032901 3.646262 1.487266 0.000000 1.947823 6.872956 3.135660 4.187091 3.221991 5.308204 4.515750 5.195110 0.000000 5.621242 1.897174 4.097495 4.933952 4.456034 3.898959 2.418852 1.539320 6.651667 0.000000 2.825051 7.538451 4.427573 5.586191 4.528169 6.104598 5.496903 6.029838 1.543670 7.444322 0.000000 3.693689 1.883792 2.811677 3.290290 4.064730 1.244995 1.404193 2.462462 5.291248 2.675348 6.118979 0.000000 2.849179 7.976492 3.822521 4.342264 3.828823 6.126746 5.483792 6.298719 1.535626 7.739085 2.580206 6.257260 0.000000 3.341838 6.969786 4.691218 6.126307 4.761458 6.034729 5.289534 5.536299 2.595323 6.861342 1.541891 5.861241 3.961236 0.000000 4.545355 5.138230 2.785575 1.498425 3.495366 3.869724 3.289047 4.303420 5.546464 4.863007 6.982579 3.766726 5.637969 7.441930 0.000000 5.377169 6.151741 4.050430 2.406027 4.875212 4.541348 4.609788 5.740773 6.467783 6.160997 7.898746 4.776431 6.301263 8.523166 1.525061 0.000000 4.756957 3.719180 2.910270 4.088417 2.551607 4.463775 2.126406 1.101728 5.235627 2.206679 6.198805 3.346891 6.201159 5.826512 4.170733 5.681390 0.000000 4.321960 3.115855 3.260200 4.724112 3.349533 4.044304 2.133232 1.107052 4.956184 2.189012 5.534196 2.946389 6.239524 4.804581 5.216085 6.643185 1.793492 0.000000 2.471589 6.588045 2.826931 4.139042 2.432093 5.415244 4.138249 4.560873 1.105974 6.079855 2.193919 5.146928 2.184424 2.761186 5.327714 6.438144 4.438997 4.317342 0.000000 6.388738 2.479065 4.990862 5.974302 5.166887 4.816745 3.362329 2.199283 7.283337 1.099625 7.931189 3.606082 8.467387 7.165923 5.926810 7.246466 2.738686 2.423182 6.648306 0.000000 6.173709 2.473911 4.380836 4.908445 4.674760 4.277742 2.859898 2.206315 7.206082 1.100793 8.154458 3.141286 8.140824 7.712215 4.503637 5.736028 2.474268 3.100659 6.608833 1.808147 0.000000 2.939853 7.866650 4.924542 5.863643 5.303550 6.157960 5.972858 6.682275 2.182797 8.017098 1.108349 6.382790 2.873265 2.189486 7.330694 8.085355 6.964533 6.221461 3.100513 8.554115 8.734238 0.000000 3.800354 8.521860 5.196442 6.326052 5.022612 7.148181 6.380052 6.811255 2.139511 8.278229 1.109825 7.115973 2.700122 2.180647 7.673962 8.582848 6.844963 6.305783 2.590951 8.726735 8.957745 1.771371 0.000000 3.846781 8.847910 4.664228 5.274437 4.339838 7.157005 6.313825 6.963077 2.173357 8.456101 2.837639 7.196110 1.107703 4.215113 6.472352 7.169147 6.751242 6.837283 2.547574 9.114828 8.860508 3.264219 2.501964 0.000000 3.027206 7.766176 3.404765 3.619450 3.380075 5.900566 5.180759 6.056854 2.192668 7.448686 3.536873 6.010635 1.103114 4.777414 4.785533 5.389531 5.859985 6.188308 2.512852 8.255215 7.709599 3.867808 3.729443 1.789573 0.000000 3.043274 8.395987 4.440214 4.723014 4.742319 6.280411 6.043244 7.007821 2.192795 8.382683 2.846043 6.614492 1.104665 4.328355 6.085453 6.542000 7.029506 6.946682 3.108016 9.149017 8.802312 2.697187 3.024086 1.792925 1.788787 0.000000 3.796930 6.906446 4.626101 6.205970 4.363721 6.317500 5.158646 5.140109 2.854044 6.509790 2.195217 5.932267 4.231428 1.106178 7.394187 8.603528 5.285571 4.356433 2.574950 6.723395 7.343510 3.112159 2.540333 4.348507 4.926765 4.833589 0.000000 2.918892 6.052318 4.304300 5.722430 4.676468 5.145672 4.623769 4.946652 2.884789 6.151406 2.194608 5.003822 4.348598 1.104195 7.026113 8.097310 5.423309 4.209633 3.084931 6.474638 7.048619 2.557839 3.105427 4.836750 5.035315 4.640547 1.787797 0.000000 4.303412 7.784552 5.782971 7.190331 5.852809 6.909694 6.303999 6.494926 3.545417 7.754230 2.193057 6.781246 4.762297 1.104933 8.526697 9.577919 6.823104 5.680082 3.790386 7.972992 8.657490 2.526714 2.520286 4.892001 5.678764 4.996058 1.787995 1.788331 0.000000 4.865236 4.246885 2.998011 2.134150 3.783883 3.440077 2.841107 3.740327 6.039153 4.004422 7.382068 3.150212 6.367758 7.628892 1.107293 2.189803 3.735473 4.745333 5.753167 5.078376 3.552275 7.752477 8.151726 7.224128 5.615459 6.836820 7.543057 7.095242 8.701735 0.000000 4.986337 5.746013 3.030209 2.130798 3.197030 4.780080 3.710012 4.440768 5.628437 5.111333 7.121148 4.486906 5.632020 7.605589 1.106392 2.196572 4.029491 5.353561 5.246787 6.099477 4.682401 7.597367 7.687782 6.318948 4.703995 6.226753 7.422784 7.320702 8.707677 1.808295 0.000000 6.423445 6.577676 4.919733 3.385806 5.588746 5.309117 5.283015 6.257085 7.474206 6.490112 8.926329 5.437835 7.303821 9.505461 2.167010 1.105987 6.122021 7.244076 7.360261 7.546156 5.892854 9.156648 9.590490 8.121316 6.350638 7.589697 9.520293 9.073126 10.574426 2.539996 2.550205 0.000000 5.409331 7.044360 4.317537 2.650688 5.014459 5.214435 5.238527 6.396576 6.281671 7.001666 7.738887 5.523418 5.859386 8.544722 2.174665 1.102827 6.260148 7.223859 6.331809 8.078775 6.639792 7.888465 8.326646 6.669094 4.885857 6.038138 8.660384 8.233073 9.583234 3.104821 2.536715 1.793363 0.000000 5.285401 5.888286 4.282150 2.643200 5.391489 4.024571 4.656978 5.924058 6.635097 6.237063 7.963115 4.505046 6.551614 8.550110 2.170917 1.102560 6.065098 6.776232 6.739519 7.335285 5.896853 8.022870 8.738778 7.512965 5.750398 6.648939 8.747373 8.020078 9.562616 2.525657 3.106369 1.794943 1.790603 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34SSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4714871 0.2646016 0.2067814 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= 10440 NPrTT= 49842 LenC2= 9186 LenP2D= 27298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.60D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1769.88576165705 -1768.86156422095 1.024197436101 -1769.96572560521 -1.104161384264 -1770.41818877676 -0.452463171548 -1770.42764168220 -0.009452905444 -1770.50673762877 -0.079095946564 -1770.51275287102 -0.006015242259 -1770.51457186017 -0.001818989145 -1770.51482192625 -0.000250066082 -1770.51483734455 -0.000015418301 -1770.51484439799 -0.000007053438 -1770.51508687487 -0.000242476876 -1770.51508694808 -0.000000073217 -1770.51508695495 -0.000000006863 -1770.51508745681 -0.000000501859 -1770.51508754004 -0.000000083238 -1770.51508754262 -0.000000002574 -1770.51508754279 -0.000000000176 -1770.51508754287 -0.000000000071 -1770.51508754284 0.000000000030 -1770.51508754 20 1.764154018315e+03 -7.396096843102e+03 2.253988684815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907144. 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= 24310 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= 1.09D-14 1.00D-09 XBig12= 3.04D+02 5.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.80D+02 2.89D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.33D-01 8.93D-02. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.05D-04 4.21D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 9.41D-08 2.20D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.82D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.10D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.71D-15 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.137 5.988 167.196 -3.444 -2.336 153.583 344.980 22.061 260.994 -11.776 -6.825 371.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2301.800S 2017-06-18T21:13:13.000+02:00 -88.10558 -88.10041 -76.50477 -18.79923 -18.77038 -18.75883 -14.06231 -10.03912 -9.96829 -9.96490 -9.95440 -9.94452 -9.90772 -9.89582 -9.89211 -9.88601 -7.70654 -7.70058 -6.47518 -5.72915 -5.72538 -5.72450 -5.71919 -5.71604 -5.70949 -4.69175 -4.69122 -4.69070 -0.98525 -0.95620 -0.90012 -0.87422 -0.75221 -0.74401 -0.70121 -0.68318 -0.67493 -0.65011 -0.59652 -0.57822 -0.57039 -0.56393 -0.51438 -0.49811 -0.47341 -0.45676 -0.44036 -0.43225 -0.41718 -0.40307 -0.39484 -0.39252 -0.38760 -0.37593 -0.37352 -0.37309 -0.36752 -0.36263 -0.34918 -0.34420 -0.33331 -0.32865 -0.31542 -0.31169 -0.30744 -0.30170 -0.29587 -0.28123 -0.27021 -0.25392 -0.25088 -0.24496 -0.23339 -0.22358 -0.21663 -0.09502 -0.05061 -0.03464 -0.02589 0.00090 0.00889 0.03503 0.03622 0.07076 0.08131 0.08885 0.09124 0.10003 0.10313 0.11186 0.11482 0.12503 0.13279 0.14139 0.14828 0.15269 0.16214 0.16501 0.16723 0.17131 0.17586 0.18273 0.18674 0.19015 0.19287 0.19488 0.20097 0.20827 0.21335 0.23000 0.24171 0.25069 0.26051 0.26276 0.26809 0.27250 0.27939 0.28332 0.28672 0.29233 0.30133 0.30838 0.31344 0.32469 0.33357 0.34030 0.35057 0.35769 0.38311 0.39981 0.41442 0.42015 0.42709 0.43457 0.45569 0.46599 0.48079 0.48611 0.49345 0.53941 0.54499 0.56968 0.57269 0.58460 0.60262 0.62157 0.63626 0.63805 0.67840 0.69966 0.70192 0.72362 0.72928 0.75109 0.78118 0.79691 0.81703 0.84454 0.85058 0.86816 0.87128 0.88569 0.89472 0.90729 0.93220 0.93771 0.95628 0.96361 0.98383 0.99313 1.02882 1.04041 1.05201 1.06815 1.07414 1.08346 1.08522 1.09004 1.11251 1.11752 1.12517 1.14792 1.16605 1.20823 1.21921 1.24936 1.25406 1.32840 1.33410 1.49158 1.62798 1.70392 4.66898 4.70867 4.77564 5.10733 5.12299 5.14131 5.17532 5.17989 5.24413 6.25692 7.37968 7.39181 22.36765 22.47065 22.47999 22.48219 22.58630 22.59842 22.61395 22.63534 22.65146 31.44675 41.44692 41.49394 41.53595 166.62564 191.61630 191.62853 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 S P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.051326 0.204054 1.049277 -0.463026 -0.617662 -0.166783 -0.510140 -0.274689 -0.367240 -0.682329 -0.343184 -0.001797 -0.630294 -0.669454 -0.215840 -0.656509 0.277070 0.254402 0.307165 0.273684 0.281464 0.216500 0.208952 0.211160 0.245623 0.223887 0.210044 0.231286 0.217586 0.219828 0.227615 0.206688 0.234382 0.246953 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 S S P O O O N C C C C C C C C C 0.051326 0.204054 1.049277 -0.463026 -0.617662 -0.166783 -0.510140 0.256783 -0.060075 -0.127181 0.082268 -0.001797 0.050376 -0.010537 0.231603 0.031513 0.00000 -3.27724856e-02 -1.24619345e-01 1.49474128e+00 2.19137398e+02 5.98837614e+00 1.67195876e+02 -3.44391528e+00 -2.33617242e+00 1.53582847e+02 -14.1467 -0.0027 -0.0011 0.0007 5.3021 10.2834 13.1809 21.6932 30.0058 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 -10.4332 21.5048 29.6971 40.4236 47.1822 63.6145 79.0734 96.1740 103.1551 120.4413 153.7579 168.7048 187.2200 216.4694 219.0006 231.5670 234.3753 251.4741 262.9953 275.6574 294.1643 314.2205 327.2082 386.5148 396.6081 423.7361 443.4577 466.0759 505.0464 548.9296 619.5064 632.9028 661.8936 671.7330 731.4993 783.2584 812.6109 838.3713 868.8495 880.0673 960.8748 979.5119 994.8674 1007.6868 1011.9003 1013.5220 1036.0232 1059.2807 1081.1905 1104.5310 1116.3713 1128.7373 1134.3184 1159.2486 1187.5195 1217.4443 1239.1081 1251.5745 1283.6160 1286.0491 1293.3874 1341.8342 1351.9248 1353.6419 1389.9074 1391.5854 1394.1199 1451.5441 1455.9056 1455.9291 1465.9975 1470.5647 1474.5348 1476.8118 1482.1319 1485.5986 1487.0331 1658.1015 2968.7495 2977.2202 2981.7374 2985.9287 2997.1475 2998.8693 3014.3907 3029.7229 3050.5505 3051.6231 3071.7872 3077.2037 3086.7499 3091.3361 3093.4920 3098.1191 3115.5202 3135.8691 3.5763 3.5929 4.7899 4.2451 4.6471 2.2246 3.6508 2.0414 5.8307 5.3286 6.0748 3.0091 2.3386 1.1959 1.8958 1.7901 2.0030 4.8339 2.7024 4.5981 4.2459 3.1183 4.1424 7.7891 6.0926 8.7493 3.0405 5.1505 10.0189 3.7073 9.9842 7.2485 5.1523 3.7476 6.7656 1.1996 1.0887 2.0364 4.0587 1.7523 1.2854 2.9050 1.3674 2.5035 3.4845 1.9949 3.0238 3.0710 1.4648 2.2479 2.5137 1.4011 2.6373 2.0974 1.8938 1.3847 1.2307 1.1607 1.1949 1.2080 1.2136 1.5434 1.2609 1.3388 1.2041 1.2077 1.2354 1.0934 1.0450 1.0571 1.0529 1.0483 1.0421 1.0589 1.0771 1.0526 1.0768 12.6003 1.0587 1.0388 1.0368 1.0541 1.0382 1.0654 1.0938 1.0929 1.0590 1.1082 1.0970 1.0995 1.0999 1.0987 1.0977 1.1004 1.1022 1.1090 0.0002 0.0010 0.0025 0.0041 0.0061 0.0053 0.0134 0.0111 0.0366 0.0455 0.0846 0.0505 0.0483 0.0330 0.0536 0.0566 0.0648 0.1801 0.1101 0.2059 0.2165 0.1814 0.2613 0.6856 0.5646 0.9256 0.3523 0.6592 1.5057 0.6582 2.2576 1.7107 1.3299 0.9963 2.1330 0.4336 0.4236 0.8433 1.8052 0.7996 0.6992 1.6422 0.7974 1.4978 2.1021 1.2074 1.9123 2.0302 1.0089 1.6158 1.8458 1.0518 1.9993 1.6607 1.5735 1.2092 1.1133 1.0712 1.1600 1.1772 1.1961 1.6373 1.3578 1.4454 1.3705 1.3780 1.4146 1.3574 1.3050 1.3203 1.3332 1.3357 1.3350 1.3606 1.3941 1.3687 1.4028 20.4105 5.4976 5.4252 5.4311 5.5374 5.4945 5.6450 5.8559 5.9108 5.8061 6.0806 6.0988 6.1341 6.1747 6.1863 6.1892 6.2230 6.3035 6.4253 0.2675 0.5245 1.6879 2.6686 0.4545 4.4054 1.4269 0.3368 1.8602 5.6019 4.9549 3.3737 1.0090 2.4065 5.2124 3.5745 0.3816 2.6327 6.3600 0.1135 3.2935 2.0523 7.9032 20.1893 27.6263 50.6881 5.9103 8.5027 209.7320 3.0963 15.0150 12.3838 61.9598 25.3624 0.7556 18.4104 2.6197 7.0153 196.5916 19.4348 6.3117 71.1996 37.5336 27.6170 116.5602 46.5365 3.8858 404.5707 4.8525 18.0922 1.9461 2.2593 44.6808 3.7690 19.5378 56.5083 1.6531 0.3754 18.4692 19.1694 14.7340 5.9250 6.8693 9.6357 3.0224 27.1490 28.4039 9.9550 13.3993 3.3767 19.7310 3.8031 17.9625 9.0072 8.8701 13.4666 7.8832 252.8232 21.0980 50.0352 22.6582 30.5096 25.8360 25.1462 5.5298 6.6956 24.7291 18.8125 22.2686 42.3559 40.5173 3.6360 24.5166 19.3105 27.4308 10.2865 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.09 -0.03 0.06 -0.04 -0.02 0.01 0.03 -0.01 -0.04 0.02 0.02 0.02 0.02 -0.01 0.01 0.02 0.00 0.03 0.00 -0.01 0.05 -0.02 -0.02 0.01 0.02 -0.03 0.06 -0.05 -0.01 -0.10 -0.11 0.06 0.03 0.00 -0.01 0.15 -0.05 -0.13 -0.25 -0.03 0.16 -0.05 -0.01 0.03 -0.07 0.00 0.06 0.05 -0.03 -0.01 0.07 -0.01 -0.03 -0.01 0.14 -0.01 0.09 -0.06 -0.02 0.05 -0.07 0.00 -0.08 -0.21 0.06 -0.10 -0.16 0.07 0.15 -0.08 -0.13 0.23 0.05 -0.20 0.18 -0.17 -0.15 -0.29 0.08 0.16 -0.26 0.02 0.15 -0.33 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