Gaussian 09 GINC-KIMIK2063 CBGUSER 000238976 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.19129999999984 0 1 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12805.inp" -scrdir="/scratch/" chk=000238976.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238976 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 20 20 21 21 2 3 10 15 16 33 16 19 34 19 11 11 12 26 22 13 16 23 14 24 25 19 27 28 17 18 20 29 21 30 22 31 22 32 1.4443 1.4422 1.7276 1.7403 1.3707 0.9971 1.2063 1.3768 0.9953 1.2074 1.2179 1.218 1.4738 1.0312 1.4935 1.5389 1.5352 1.1349 1.5285 1.113 1.1163 1.4994 1.1221 1.1125 1.3974 1.3972 1.3984 1.0982 1.3988 1.0971 1.4003 1.0965 1.4001 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 16 19 1 1 12 8 8 9 10 10 10 13 13 16 12 12 12 14 14 24 13 13 13 19 19 27 1 1 17 4 4 5 15 15 20 15 15 21 6 6 7 17 17 22 18 18 22 11 11 20 1 1 1 1 1 1 4 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 10 15 10 15 15 33 34 12 26 26 9 22 22 13 16 23 16 23 23 14 24 25 24 25 25 19 27 28 27 28 28 17 18 18 5 12 12 20 29 29 21 30 30 7 14 14 22 31 31 22 32 32 20 21 21 122.1557 106.4872 109.2429 105.5763 109.1018 102.4046 113.1623 112.808 118.7232 118.0562 112.7713 125.4944 117.2581 117.2474 115.3469 105.5324 109.4329 109.9417 107.8479 108.5743 114.3296 108.8746 109.0954 109.9509 109.7159 104.4 110.8533 111.2276 111.5857 108.2185 109.8963 104.8483 119.4663 119.6277 120.9056 120.8987 108.9886 130.1123 119.8832 120.5016 119.612 119.8592 120.6389 119.4988 119.9933 109.4638 130.5394 118.7589 121.0407 120.2003 118.7774 121.0227 120.1999 119.0977 119.0895 121.8127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 15 15 2 2 3 3 10 10 33 33 34 34 1 1 1 26 26 26 8 8 9 9 10 10 10 16 16 16 23 23 23 10 10 13 13 23 23 12 12 12 24 24 24 25 25 25 13 13 27 27 28 28 1 1 18 18 1 1 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 10 10 10 15 15 15 15 15 15 16 16 19 19 12 12 12 12 12 12 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 26 12 26 12 26 17 18 17 18 17 18 5 12 7 14 13 16 23 13 16 23 20 21 20 21 14 24 25 14 24 25 14 24 25 4 5 4 5 4 5 19 27 28 19 27 28 19 27 28 6 7 6 7 6 7 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 11 21 11 21 11 20 11 20 -0.8859 141.5063 -132.0874 10.3048 113.7606 -103.8472 -152.3901 27.3661 -16.5454 163.2109 94.9935 -85.2502 -0.3578 179.4275 -0.7203 178.6704 92.2629 -146.1793 -29.5232 -52.0002 69.5576 -173.7863 0.2691 -179.6201 -179.6638 0.447 57.0586 -66.3309 -179.6894 -62.0899 174.5205 61.162 179.6934 56.3039 -57.0546 116.3254 -63.9155 -118.6795 61.0796 -0.9125 178.8467 160.7256 40.2698 -76.4306 -76.4668 163.0774 46.377 37.8091 -82.6467 160.6529 158.9688 -21.7256 -78.8038 100.5018 35.1521 -145.5423 -179.7174 0.9326 0.5295 -178.8205 179.6949 -0.954 -0.5524 178.7986 -0.0853 179.9827 179.2705 -0.6616 0.1304 -179.9354 -179.2281 0.7061 179.7758 -0.3381 -0.2916 179.5945 -179.7983 0.3156 0.2669 -179.6192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 12880 NPrTT= 66200 LenC2= 10446 LenP2D= 32637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.58D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00239 0.00358 0.00385 0.00456 0.00542 0.00711 0.00928 0.01533 0.01611 0.01781 0.02000 0.02086 0.02094 0.02095 0.02104 0.02110 0.02112 0.02119 0.02139 0.03588 0.03888 0.04140 0.04667 0.04702 0.04801 0.05196 0.05381 0.06911 0.08599 0.09270 0.09565 0.09742 0.10833 0.11580 0.12440 0.12677 0.13210 0.15796 0.15863 0.15950 0.16000 0.16036 0.16172 0.16302 0.18434 0.18854 0.20210 0.20944 0.21998 0.22109 0.23385 0.23726 0.24382 0.24618 0.24870 0.25003 0.25015 0.25033 0.25198 0.26094 0.26929 0.27380 0.28229 0.29755 0.30285 0.31390 0.31501 0.31937 0.32303 0.32346 0.32839 0.33293 0.33834 0.33972 0.34042 0.34075 0.34873 0.35659 0.41346 0.41966 0.42480 0.45631 0.45812 0.46056 0.47051 0.48366 0.48685 0.49839 0.50019 0.51780 0.89444 0.96283 0.98358 1.00286 1.01456 RFO step: Lambda=-9.25429436D-08. 1 2 3 0.00195833 0.00000172 0.00000000 0.00000118 0.00000011 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.07186 3.08653 3.47663 3.57491 2.62310 1.88262 2.36615 2.64729 1.88193 2.36317 2.43568 2.43582 2.81945 1.96147 2.81893 2.95433 2.88743 2.08119 2.91493 2.08865 2.08856 2.86729 2.09559 2.09016 2.65302 2.65440 2.66621 2.06854 2.66376 2.06726 2.66710 2.06501 2.66985 2.06493 2.12282 1.83065 1.90496 1.95200 1.86631 1.75175 1.92225 1.90679 2.00169 1.90613 1.97175 2.17346 2.05502 2.05471 2.03813 1.82572 1.88980 1.91448 1.89156 1.90011 1.99560 1.87494 1.89103 1.91988 1.92127 1.85534 1.94672 1.95363 1.94675 1.86799 1.88569 1.85847 2.05250 2.05992 2.17022 2.15408 1.94145 2.18660 2.05596 2.10110 2.12585 2.05535 2.10759 2.12014 2.13073 1.93337 2.21898 2.06887 2.12560 2.08872 2.06969 2.12556 2.08794 2.06897 2.06803 2.14616 0.68159 2.91490 -1.65229 0.58102 2.65698 -1.39290 -2.56826 0.53920 -0.24155 2.86591 1.79719 -1.37853 -0.02095 3.07358 0.00024 3.12715 0.94618 3.06562 -1.19337 -1.25353 0.86591 2.89010 -0.00369 -3.13755 3.13932 0.00546 0.89201 -1.24381 3.04164 -1.18012 2.96724 0.96950 3.03065 0.89483 -1.10291 2.58056 -0.60915 -1.50357 1.58990 0.56355 -2.62616 2.83968 0.74721 -1.33314 -1.33236 2.85836 0.77801 0.70648 -1.38599 2.81684 2.97130 -0.18590 -1.16959 1.95639 0.82567 -2.33154 3.11888 0.00240 0.01379 -3.10270 -3.11805 0.00816 -0.01309 3.11312 -0.00157 -3.14094 3.11454 -0.02483 0.00022 -3.14056 -3.12587 0.01653 3.13878 -0.01091 -0.00499 3.12850 -3.13807 0.01161 0.00273 -3.13077 -0.00007 -0.00005 0.00007 0.00007 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00000 0.00015 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00017 -0.00004 -0.00001 0.00003 0.00002 -0.00003 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00020 0.00007 0.00025 -0.00004 -0.00001 0.00000 0.00001 -0.00017 -0.00008 -0.00019 0.00005 -0.00002 -0.00003 0.00007 -0.00001 0.00007 -0.00003 -0.00009 -0.00002 0.00005 -0.00009 0.00001 -0.00001 0.00006 -0.00003 0.00006 0.00010 -0.00007 -0.00011 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00007 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00071 0.00025 0.00076 0.00029 0.00071 0.00025 0.00078 0.00077 0.00074 0.00072 0.00099 0.00098 -0.00007 -0.00005 -0.00003 0.00004 -0.00097 -0.00096 -0.00095 -0.00054 -0.00053 -0.00052 -0.00004 -0.00004 -0.00011 -0.00011 0.00010 0.00015 0.00022 0.00008 0.00012 0.00020 0.00017 0.00021 0.00029 0.00057 0.00059 0.00064 0.00066 0.00050 0.00052 0.00004 0.00007 0.00014 -0.00005 -0.00002 0.00005 -0.00005 -0.00002 0.00005 0.00057 0.00065 0.00066 0.00073 0.00057 0.00064 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00008 0.00001 -0.00005 -0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00003 0.00003 -0.00003 0.00002 0.00037 0.00018 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00010 0.00011 -0.00004 -0.00002 -0.00001 -0.00006 -0.00012 -0.00002 0.00004 0.00004 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00005 -0.00019 0.00008 0.00027 -0.00021 -0.00002 0.00000 -0.00002 -0.00029 -0.00015 -0.00030 -0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00003 -0.00011 0.00001 0.00008 0.00004 0.00005 -0.00021 0.00011 0.00001 -0.00001 -0.00001 -0.00008 0.00002 0.00024 -0.00018 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00007 0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00061 -0.00015 0.00049 -0.00027 0.00064 -0.00013 0.00097 0.00091 0.00094 0.00089 0.00116 0.00110 0.00010 -0.00004 0.00021 0.00015 0.00025 0.00014 0.00022 0.00097 0.00086 0.00094 0.00006 0.00006 0.00018 0.00018 0.00043 0.00022 0.00031 0.00048 0.00028 0.00036 0.00044 0.00024 0.00032 0.00020 0.00005 0.00021 0.00006 0.00021 0.00006 0.00030 0.00005 0.00007 0.00048 0.00023 0.00024 0.00054 0.00030 0.00031 0.00106 0.00099 0.00111 0.00104 0.00117 0.00110 -0.00018 -0.00017 -0.00012 -0.00011 0.00015 0.00022 0.00008 0.00016 0.00006 0.00013 0.00005 0.00012 0.00001 0.00000 -0.00007 -0.00008 0.00003 0.00003 -0.00004 -0.00004 -0.00007 -0.00007 -0.00006 -0.00006 -0.00009 0.00002 0.00052 0.00018 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00010 0.00011 -0.00009 0.00015 -0.00004 -0.00007 -0.00009 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00039 0.00015 0.00052 -0.00024 -0.00004 0.00000 -0.00001 -0.00047 -0.00023 -0.00048 0.00004 -0.00001 -0.00003 0.00014 -0.00002 0.00004 -0.00013 -0.00009 0.00007 0.00008 -0.00004 -0.00020 0.00011 0.00008 -0.00003 0.00005 0.00002 -0.00005 0.00013 -0.00010 -0.00004 -0.00006 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00010 -0.00008 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00132 0.00010 0.00125 0.00002 0.00135 0.00012 0.00175 0.00168 0.00168 0.00161 0.00215 0.00208 0.00003 -0.00009 0.00018 0.00018 -0.00072 -0.00081 -0.00073 0.00043 0.00033 0.00041 0.00002 0.00002 0.00007 0.00007 0.00053 0.00037 0.00053 0.00056 0.00040 0.00056 0.00061 0.00045 0.00061 0.00077 0.00064 0.00085 0.00072 0.00071 0.00058 0.00034 0.00012 0.00020 0.00042 0.00021 0.00029 0.00049 0.00027 0.00035 0.00163 0.00163 0.00177 0.00177 0.00174 0.00174 -0.00017 -0.00020 -0.00009 -0.00012 0.00017 0.00020 0.00009 0.00012 0.00003 0.00005 0.00006 0.00008 -0.00003 -0.00003 -0.00006 -0.00006 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 3.07177 3.08655 3.47715 3.57509 2.62311 1.88262 2.36613 2.64732 1.88192 2.36318 2.43569 2.43583 2.81955 1.96158 2.81884 2.95448 2.88738 2.08112 2.91484 2.08865 2.08857 2.86727 2.09557 2.09018 2.65299 2.65440 2.66621 2.06854 2.66376 2.06725 2.66710 2.06501 2.66987 2.06494 2.12282 1.83026 1.90511 1.95252 1.86607 1.75171 1.92225 1.90678 2.00122 1.90590 1.97127 2.17350 2.05501 2.05468 2.03827 1.82570 1.88983 1.91435 1.89147 1.90018 1.99568 1.87491 1.89083 1.91998 1.92135 1.85531 1.94676 1.95365 1.94670 1.86812 1.88559 1.85842 2.05244 2.05994 2.17026 2.15409 1.94143 2.18660 2.05594 2.10108 2.12588 2.05533 2.10769 2.12005 2.13069 1.93340 2.21899 2.06889 2.12558 2.08872 2.06969 2.12556 2.08793 2.06899 2.06803 2.14614 0.68291 2.91500 -1.65105 0.58104 2.65833 -1.39277 -2.56651 0.54087 -0.23986 2.86752 1.79934 -1.37646 -0.02091 3.07349 0.00042 3.12733 0.94547 3.06481 -1.19411 -1.25310 0.86624 2.89051 -0.00366 -3.13753 3.13939 0.00553 0.89254 -1.24345 3.04216 -1.17956 2.96764 0.97006 3.03126 0.89527 -1.10230 2.58133 -0.60851 -1.50272 1.59062 0.56426 -2.62558 2.84002 0.74733 -1.33294 -1.33193 2.85857 0.77830 0.70697 -1.38572 2.81720 2.97293 -0.18427 -1.16782 1.95816 0.82740 -2.32980 3.11871 0.00220 0.01370 -3.10282 -3.11788 0.00837 -0.01300 3.11324 -0.00154 -3.14089 3.11460 -0.02475 0.00019 -3.14059 -3.12594 0.01647 3.13880 -0.01089 -0.00499 3.12850 -3.13810 0.01159 0.00270 -3.13080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.007307 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.769677e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 6 6 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 20 20 21 21 2 3 10 15 16 33 16 19 34 19 11 11 12 26 22 13 16 23 14 24 25 19 27 28 17 18 20 29 21 30 22 31 22 32 1.6256 1.6333 1.8398 1.8918 1.3881 0.9962 1.2521 1.4009 0.9959 1.2505 1.2889 1.289 1.492 1.038 1.4917 1.5634 1.528 1.1013 1.5425 1.1053 1.1052 1.5173 1.1089 1.1061 1.4039 1.4046 1.4109 1.0946 1.4096 1.0939 1.4114 1.0928 1.4128 1.0927 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 10 16 19 1 1 12 8 8 9 10 10 10 13 13 16 12 12 12 14 14 24 13 13 13 19 19 27 1 1 17 4 4 5 15 15 20 15 15 21 6 6 7 17 17 22 18 18 22 11 11 20 1 1 1 1 1 1 4 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 10 15 10 15 15 33 34 12 26 26 9 22 22 13 16 23 16 23 23 14 24 25 24 25 25 19 27 28 27 28 28 17 18 18 5 12 12 20 29 29 21 30 30 7 14 14 22 31 31 22 32 32 20 21 21 121.6285 104.8886 109.1459 111.8416 106.9316 100.3677 110.137 109.251 114.6882 109.2133 112.9729 124.5301 117.7439 117.726 116.7763 104.6061 108.2773 109.6915 108.3783 108.8683 114.3392 107.4264 108.3481 110.0009 110.0809 106.3033 111.5386 111.9349 111.5408 107.0279 108.0421 106.4823 117.5993 118.0246 124.3444 123.4197 111.2367 125.283 117.7978 120.384 121.802 117.7631 120.756 121.4748 122.082 110.7737 127.1382 118.5373 121.788 119.6746 118.5842 121.7858 119.63 118.5431 118.4895 122.9658 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 15 15 2 2 3 3 10 10 33 33 34 34 1 1 1 26 26 26 8 8 9 9 10 10 10 16 16 16 23 23 23 10 10 13 13 23 23 12 12 12 24 24 24 25 25 25 13 13 27 27 28 28 1 1 18 18 1 1 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 10 10 10 10 15 15 15 15 15 15 16 16 19 19 12 12 12 12 12 12 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 26 12 26 12 26 17 18 17 18 17 18 5 12 7 14 13 16 23 13 16 23 20 21 20 21 14 24 25 14 24 25 14 24 25 4 5 4 5 4 5 19 27 28 19 27 28 19 27 28 6 7 6 7 6 7 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 11 21 11 21 11 20 11 39.0522 167.0115 -94.6694 33.2899 152.2335 -79.8071 -147.1506 30.8937 -13.8395 164.2048 102.9715 -78.9842 -1.2002 176.1032 0.0138 179.1723 54.2123 175.6472 -68.3752 -71.8219 49.6131 165.5907 -0.2112 -179.7683 179.87 0.313 51.1086 -71.2653 174.2729 -67.6159 170.0102 55.5484 173.6437 51.2698 -63.192 147.8554 -34.9018 -86.1483 91.0944 32.2892 -150.4681 162.7017 42.8119 -76.3834 -76.3385 163.7718 44.5764 40.4784 -79.4114 161.3932 170.2432 -10.6511 -67.0128 112.0928 47.3072 -133.5872 178.6989 0.1374 0.7899 -177.7716 -178.651 0.4678 -0.7502 178.3686 -0.0899 -179.9624 178.4499 -1.4226 0.0128 -179.9409 -179.0993 0.947 179.8387 -0.6254 -0.2861 179.2499 -179.7984 0.6654 0.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.19129999999984 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444252 0.000000 1.442197 2.526444 0.000000 4.545844 4.550603 5.748210 0.000000 4.704739 5.208059 5.450690 2.243315 0.000000 6.445466 6.720277 6.307027 6.451116 4.964077 0.000000 6.409851 6.243699 6.701473 5.548464 4.753137 2.239501 0.000000 6.648490 7.429184 7.045768 8.243172 8.712202 12.332414 12.502769 0.000000 6.648951 7.069670 7.437518 7.467177 8.466357 12.455591 12.237653 2.165530 0.000000 1.727602 2.546899 2.530337 3.312664 3.007317 5.315817 5.303825 7.231994 7.186261 0.000000 6.002242 6.623378 6.616094 7.345120 8.062451 11.818926 11.794900 1.217926 1.218005 6.587556 0.000000 2.757564 2.847357 3.738684 2.367531 2.489681 4.920037 4.348885 8.261126 7.890441 1.473848 7.479470 0.000000 3.629673 3.520004 4.241697 3.442778 3.114998 3.667083 2.906227 9.688584 9.386930 2.546033 8.942424 1.538876 0.000000 4.379819 4.655411 4.600367 4.285072 3.069569 2.349304 2.461586 10.239302 10.197285 3.087676 9.631396 2.577299 1.528477 0.000000 1.740323 2.602178 2.598339 4.788861 5.215421 7.914082 7.882347 4.939958 4.939618 2.702784 4.261936 3.771534 5.014603 5.756530 0.000000 3.947011 4.218988 4.920298 1.370737 1.206338 5.259386 4.699240 8.333431 7.897382 2.396013 7.564856 1.535203 2.517243 3.064090 4.502905 0.000000 2.715557 3.835552 2.926929 5.813189 5.889048 8.507420 8.789847 4.132806 4.726779 3.538102 3.773893 4.830782 6.020417 6.500953 1.397448 5.405975 0.000000 2.717541 2.973837 3.863783 4.496903 5.485152 8.713681 8.367356 4.727201 4.132714 3.440153 3.774150 4.084937 5.464357 6.434230 1.397195 4.625448 2.431199 0.000000 5.723119 5.804107 5.865120 5.324600 4.171313 1.376755 1.207436 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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-159.1367 -138.0896 -136.6542 -4.4053 8.9385 6.8538 -14.5099 6.5372 7.9726 -4.4053 8.9385 6.8538 259.8066 -89.4695 6.4459 -16.8945 68.3885 53.1790 -27.2463 -8.0548 -16.5370 0.1147 -11663.5198 -1348.6089 -786.1763 202.5335 745.7848 200.9814 -14.2344 -2.5699 -52.8638 -2049.3151 -1983.1139 -401.3130 -50.3105 -53.8282 68.5110 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 0 320.19129999999984 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625557 0.000000 1.633323 2.845147 0.000000 5.158857 5.201089 6.097976 0.000000 4.553431 5.315294 5.155767 2.325740 0.000000 5.727960 6.416855 4.857589 6.118756 5.301107 0.000000 5.745756 5.859729 5.381080 5.130856 5.267943 2.321050 0.000000 6.818557 7.692048 7.209610 10.546630 9.282217 11.584638 12.316685 0.000000 6.819518 7.296505 7.674144 10.033202 9.207095 12.156930 12.479582 2.281712 0.000000 1.839751 2.750263 2.878946 3.565858 2.759001 5.396471 5.330469 7.451862 7.336688 0.000000 6.123077 6.824065 6.772800 9.695304 8.649755 11.246436 11.751107 1.288907 1.288979 6.725940 0.000000 2.811349 3.048912 3.728177 2.407892 2.472369 5.006431 4.382067 8.892816 8.613960 1.491989 8.102067 0.000000 3.286814 3.416078 3.616007 3.182095 3.314510 3.759969 2.880749 9.882853 9.792645 2.602264 9.178732 1.563364 0.000000 3.739444 4.379126 3.451538 4.066442 3.379815 2.402600 2.481369 9.976540 10.224957 3.105286 9.450956 2.609829 1.542515 0.000000 1.891761 2.870253 2.836587 6.261257 5.404781 7.326956 7.576945 4.964942 4.963650 2.866379 4.231579 4.198066 5.041006 5.401046 0.000000 4.112076 4.519427 4.931901 1.388084 1.252111 5.330623 4.804900 9.476634 9.191668 2.389655 8.718406 1.527961 2.527564 3.141719 5.193312 0.000000 2.830303 4.071107 3.053138 7.258138 6.023331 7.534523 8.179442 4.178166 4.807514 3.753596 3.785715 5.189517 5.890031 5.913036 1.403920 6.057805 0.000000 2.837043 3.184997 4.107642 6.420556 5.900006 8.462111 8.446958 4.808308 4.176177 3.502237 3.785484 4.653311 5.727184 6.361501 1.404646 5.563013 2.483768 0.000000 5.035134 5.473417 4.507375 4.990652 4.595562 1.400887 1.250538 11.353713 11.667812 4.596679 10.867285 3.922831 2.529836 1.517306 6.777471 4.345612 7.237227 7.765060 0.000000 4.145573 5.217179 4.449979 8.295777 7.025602 8.883400 9.574627 2.767881 3.649354 4.929783 2.495821 6.388317 7.223501 7.272564 2.410209 7.135710 1.410896 2.855763 8.620317 0.000000 4.148789 4.558592 5.228120 7.573767 6.919704 9.680872 9.802741 3.650323 2.767155 4.740375 2.496364 5.960298 7.090283 7.640254 2.409279 6.720381 2.854711 1.409600 9.066473 2.481544 0.000000 4.631381 5.381979 5.333360 8.403739 7.394656 9.835549 10.274590 2.382556 2.382393 5.302022 1.491712 6.681492 7.709076 8.002422 2.739873 7.393190 2.425941 2.426668 9.411619 1.411368 1.412821 0.000000 3.064249 2.743525 4.264989 2.485502 3.283699 5.889462 4.938603 9.050637 8.508328 2.114137 8.138968 1.101320 2.177779 3.531430 4.341372 2.153130 5.529656 4.499602 4.696618 6.651816 5.823429 6.742464 0.000000 2.963522 2.755413 3.245870 4.042411 4.303445 4.105788 3.128385 9.769619 9.651845 2.927630 9.044991 2.168107 1.105268 2.183400 4.828870 3.460366 5.727807 5.509534 2.918338 7.083667 6.907187 7.556924 2.418687 0.000000 4.316235 4.200547 4.699339 2.883888 3.618845 4.011359 2.545253 10.893115 10.690270 3.511338 10.142838 2.180238 1.105220 2.184387 6.045832 2.710846 6.957907 6.609961 2.643156 8.270139 7.978729 8.684545 2.510920 1.768889 0.000000 2.391422 3.631020 2.924619 3.896925 2.426943 5.033199 5.372848 7.382011 7.532976 1.037964 6.804599 2.124205 2.965875 2.949471 3.183927 2.545146 3.706034 4.027043 4.459276 4.864562 5.112332 5.429541 2.995247 3.466664 3.891175 0.000000 4.232992 5.060090 4.046466 3.772744 2.629710 2.688055 3.107711 9.985191 10.275155 3.183999 9.498204 2.775421 2.210668 1.108936 5.666921 2.759683 6.094278 6.601439 2.125420 7.374635 7.797706 8.103214 3.820444 3.104794 2.683508 2.760771 0.000000 3.207765 4.108900 2.535169 4.876571 3.890336 2.551029 3.222278 9.235624 9.655994 3.003592 8.795433 3.020059 2.203537 1.106063 4.791725 3.777619 5.124883 5.911563 2.136619 6.501805 7.136673 7.355286 3.935503 2.455249 3.095194 2.738315 1.774573 0.000000 2.927062 4.347775 2.551217 7.411322 6.005416 6.825504 7.714725 4.864121 5.792876 3.876121 4.686474 5.260722 5.714962 5.477761 2.173422 6.129314 1.094625 3.462369 6.698198 2.194672 3.948460 3.434404 5.768350 5.564910 6.814716 3.634117 5.672207 4.567779 0.000000 2.944815 2.776559 4.447034 5.904640 5.784440 8.521601 8.208513 5.790266 4.856593 3.440795 4.682237 4.295994 5.421662 6.299200 2.177462 5.243468 3.464410 1.093947 7.667237 3.949182 2.189510 3.432576 3.900979 5.171189 6.182740 4.188830 6.592338 6.008631 4.347284 0.000000 5.023018 6.186444 5.056238 9.168374 7.721359 9.313673 10.220352 2.419804 3.968792 5.787160 2.689471 7.265743 8.022378 7.904951 3.418830 7.952042 2.192960 3.947913 9.199911 1.092755 3.458571 2.170981 7.617442 7.906066 9.091570 5.579739 7.960518 7.063464 2.563490 5.041502 0.000000 5.028427 5.198971 6.224296 8.001563 7.551824 10.613090 10.592393 3.968367 2.417935 5.503652 2.688975 6.599554 7.812415 8.490104 3.418115 7.291858 3.946806 2.191728 9.921983 3.457986 1.092713 2.171771 6.321676 7.629079 8.624863 5.954274 8.636786 8.064628 5.040760 2.556407 4.338276 0.000000 5.998708 6.154569 6.876923 0.996241 2.423253 6.513672 5.636895 11.055773 10.563905 4.300991 10.238095 3.283337 3.996536 4.653069 6.997892 1.967593 7.915957 7.150858 5.488967 8.896841 8.223544 9.004309 3.459949 4.936233 3.641296 4.461900 4.160234 5.500612 8.053000 6.681790 9.725027 8.626542 0.000000 6.612864 7.186569 5.713858 6.793224 6.148195 0.995874 2.396411 12.535414 13.116991 6.329276 12.204519 5.833149 4.486548 3.271842 8.257223 6.134151 8.471858 9.384239 1.968299 9.827303 10.622130 10.788647 6.653217 4.763021 4.565449 6.009231 3.577706 3.490114 7.742932 9.409613 10.244302 11.548829 7.154397 0.000000 0.5123047 0.1023713 0.0951767 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= 231 231 231 231 231 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 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= 12880 NPrTT= 66200 LenC2= 10308 LenP2D= 31997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1533.12728735701 -1533.27281057877 -0.145523221759 -1530.84080046891 2.432010109865 -1533.68169881481 -2.840898345907 -1533.84969954639 -0.168000731579 -1533.77502220976 0.074677336629 -1533.94841276606 -0.173390556296 -1533.97024867431 -0.021835908251 -1533.97067428277 -0.000425608458 -1533.97179976858 -0.001125485809 -1533.97189574138 -0.000095972805 -1533.97191374386 -0.000018002479 -1533.97192393109 -0.000010187226 -1533.97193471020 -0.000010779112 -1533.97193668015 -0.000001969950 -1533.97195911233 -0.000022432182 -1533.97196037759 -0.000001265259 -1533.97195961976 0.000000757832 -1533.97196055359 -0.000000933832 -1533.97196058840 -0.000000034815 -1533.97196059380 -0.000000005396 -1533.97196059399 -0.000000000188 -1533.97196059402 -0.000000000037 -1533.97196059398 0.000000000040 -1533.97196059 24 1.530397395251e+03 -7.568352767324e+03 2.523089434924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45374115e-01 -6.68151544e-01 2.62390168e-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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029638837 -0.111600390 0.044728188 0.038888679 0.023946641 -0.182374638 0.029132207 0.138971405 0.128948475 -0.013219269 -0.010726515 -0.024890183 0.024902102 -0.021168366 0.063473304 0.006497382 0.009520538 0.028574845 0.025672674 -0.019167464 -0.062286378 -0.045190895 0.023220115 0.082329418 -0.035191323 -0.050315692 -0.074752082 0.027547285 -0.031433198 0.007987019 0.068625301 0.023224557 -0.006533552 -0.004983873 -0.005763632 -0.013521838 0.004198963 0.005146071 -0.013267315 -0.011661683 -0.003330047 0.008293144 -0.050571276 -0.014763223 0.003468421 -0.020337850 0.023608175 -0.051772454 0.004173489 0.007398783 0.013831057 0.004372502 -0.005517528 -0.013466007 -0.018425229 0.014962607 0.045692562 -0.006226241 0.002004038 0.008389231 -0.004454414 -0.005356910 -0.008403811 0.004541775 0.001372915 0.000248807 0.005197820 -0.002281647 0.019365291 -0.002283686 -0.003131204 0.002092201 -0.003099874 0.000314163 0.005002399 -0.008783074 0.006188593 -0.000530096 0.004358407 0.005212861 -0.005452092 0.005133088 -0.002163184 -0.003250163 0.000371235 -0.000650548 -0.002649748 0.000136553 0.001323017 0.001525603 0.000445715 -0.000936653 -0.002460033 0.000238347 0.001249867 0.002317870 0.001676042 0.002402258 0.003088127 -0.002042040 -0.001760403 -0.003745570 0.182374638 0.036572101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1534.06527083299 -1534.06534408740 -0.000073254413 -1534.06533379393 0.000010293470 -1534.06534506010 -0.000011266162 -1534.06534520937 -0.000000149277 -1534.06534527424 -0.000000064865 -1534.06534528223 -0.000000007988 -1534.06534528392 -0.000000001694 -1534.06534528412 -0.000000000197 -1534.06534528419 -0.000000000070 -1534.06534528419 -0.000000000006 -1534.06534528 11 1.528104280273e+03 -7.472152678491e+03 2.476874893417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.334041 -18.845471 -18.824720 -18.824695 -18.818762 -18.802626 -18.793514 -18.793299 -18.777033 -14.235280 -14.062559 -10.073869 -10.048978 -10.009286 -10.000343 -9.990413 -9.974370 -9.973958 -9.972558 -9.972228 -9.930066 -9.928831 -7.924773 -5.944343 -5.943317 -5.941946 -1.134758 -1.053500 -1.025916 -1.006536 -0.980020 -0.973849 -0.945898 -0.909160 -0.869781 -0.855440 -0.783206 -0.752779 -0.744741 -0.712823 -0.688916 -0.637861 -0.627979 -0.617141 -0.577470 -0.569465 -0.546780 -0.533299 -0.517071 -0.492938 -0.488824 -0.486309 -0.473134 -0.466870 -0.456938 -0.453832 -0.452900 -0.443703 -0.440241 -0.429313 -0.425448 -0.419556 -0.414500 -0.407497 -0.389600 -0.382680 -0.379777 -0.369022 -0.364284 -0.343566 -0.340629 -0.330252 -0.309217 -0.300032 -0.295905 -0.292482 -0.286906 -0.285137 -0.280028 -0.276992 -0.270598 -0.268684 -0.266327 -0.261779 -0.246564 -0.243028 -0.165163 -0.113330 -0.099237 -0.097427 -0.083517 -0.059843 -0.043816 -0.034907 -0.013441 0.012066 0.028804 0.031610 0.040810 0.049535 0.080722 0.088792 0.099020 0.107481 0.109854 0.113928 0.115894 0.121235 0.130919 0.131918 0.134383 0.143861 0.163894 0.168966 0.181185 0.183392 0.188816 0.191122 0.195960 0.209596 0.220910 0.227008 0.243224 0.251553 0.259510 0.268504 0.283250 0.285037 0.287007 0.292314 0.298371 0.299316 0.304489 0.318275 0.328111 0.337691 0.344727 0.350117 0.354777 0.356302 0.366014 0.371250 0.374796 0.374990 0.386408 0.390783 0.400226 0.413440 0.420712 0.441886 0.444425 0.452817 0.459057 0.478722 0.481931 0.493539 0.517122 0.520352 0.523403 0.536854 0.545937 0.561251 0.573345 0.576486 0.585200 0.588907 0.599309 0.613981 0.615771 0.640054 0.648057 0.651130 0.654541 0.669833 0.677616 0.694391 0.712104 0.715648 0.723051 0.727927 0.739889 0.756969 0.768798 0.783668 0.789323 0.792473 0.798202 0.815756 0.823290 0.836830 0.842914 0.858342 0.863205 0.866295 0.880850 0.881609 0.914540 0.942143 0.960360 0.975823 0.991723 1.003576 1.013910 1.034951 1.039159 1.060525 1.102123 1.126579 1.155748 1.160664 1.193905 1.201963 1.229956 1.301447 1.334929 1.357437 1.394359 1.404641 1.436021 1.524742 1.554241 1.568466 1.588447 1.684143 1.707132 1.722330 5.025532 5.101060 5.175461 7.350292 22.213130 22.351219 22.391620 22.475139 22.514901 22.550557 22.568905 22.604405 22.646428 22.654466 22.714948 31.317196 31.426661 41.414292 41.421910 41.424079 41.425844 41.446637 41.508391 41.516795 41.531147 191.594486 121.098320 29.115758 29.116358 29.117005 29.116042 29.117025 29.118596 29.118590 29.117219 22.046753 22.046930 15.956619 15.958021 15.954918 15.953264 15.957958 15.954442 15.954537 15.954284 15.954438 15.955351 15.956966 18.407753 17.470358 17.475705 17.476787 2.501836 2.510253 2.511342 2.546934 2.819647 2.838940 2.855383 2.843801 1.977222 1.577982 1.885973 1.628711 1.650833 1.916074 1.927054 2.365070 1.857022 1.532966 1.891688 1.735899 1.620014 1.725759 2.094824 1.707072 1.947036 1.734077 1.858555 1.466245 2.219313 1.392810 2.266413 1.418752 1.218620 2.035071 2.187753 1.856783 2.019816 1.942203 1.135570 1.668338 1.750083 1.426251 2.073338 1.612804 2.053062 1.356800 2.356141 1.406609 1.763490 2.151164 1.804005 2.404959 2.345869 2.191780 2.249805 2.340255 2.361513 2.586007 2.055645 2.402913 2.397308 3.285461 1.677399 2.077103 2.348674 2.279194 2.769153 2.792973 2.856232 1.628229 1.805638 2.491712 1.594169 1.933901 1.859152 1.415271 1.383379 1.825000 1.664045 1.706912 1.783374 1.818299 1.988231 2.069437 1.813084 1.737766 1.406625 1.922057 1.739883 1.751271 2.398309 1.701601 1.730409 1.882466 1.683242 1.335237 1.699299 1.794859 1.432261 1.756656 1.592108 1.723629 1.543257 1.791075 1.618639 1.313372 1.757701 1.622067 1.739514 1.870295 2.150596 2.266852 1.855374 2.425618 1.856690 2.196823 1.724041 1.772804 1.568260 2.057836 1.812762 2.168415 2.276067 2.017323 2.140358 2.831105 2.187631 2.552613 3.234926 2.072033 2.670446 2.452995 2.067930 2.381144 2.700333 3.407540 2.640964 2.403917 2.275812 2.480485 2.474571 2.075180 2.282353 2.610511 2.591587 2.525039 2.595900 2.589747 2.402039 2.406689 2.471875 2.387982 2.619342 2.692672 2.751296 2.702589 2.693985 2.727406 2.542178 2.746695 2.423928 2.643762 2.650484 2.561354 2.781126 2.788866 2.673515 2.765555 2.840300 2.888458 2.797554 2.854136 2.843691 3.149274 3.002522 3.105553 3.023753 3.020853 2.973802 3.017625 2.828108 2.798505 2.862123 2.588612 2.739379 2.871482 3.149955 2.751587 3.888021 3.771431 3.219881 3.057112 4.723958 4.847491 4.847619 4.703865 4.665037 5.167529 5.117121 5.354146 13.843854 13.876955 13.821821 29.761102 57.407754 57.407626 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74105 1.22735 0.97807 1.00479 1.14454 0.58891 1.79791 1.79530 1.79704 0.20954 0.20984 0.20780 0.70527 0.67324 0.71319 0.54371 0.45313 0.28696 1.13287 0.85887 0.98105 1.01939 1.23187 1.22016 0.80816 0.49928 0.48556 0.27882 1.13287 0.85889 0.98019 1.01258 1.18600 1.06368 1.00965 0.47351 0.40478 0.39396 1.13237 0.85935 0.95672 0.88502 1.21740 1.04879 1.17974 0.45631 0.25636 0.40264 1.13255 0.85913 0.97775 0.85516 1.05936 1.24950 1.06293 0.38496 0.41181 0.24197 1.13238 0.85935 0.95551 0.88969 1.10289 1.22608 1.11364 0.31486 0.46848 0.34770 1.13255 0.85916 0.97816 0.85280 1.16669 1.05603 1.15094 0.31535 0.38802 0.33362 1.13277 0.85880 0.99328 0.93114 1.31952 1.03569 0.92720 0.41988 0.35041 0.22302 1.13277 0.85880 0.99328 0.93117 1.20807 1.01359 1.06073 0.35940 0.33866 0.29532 1.15967 0.83060 0.84741 0.88474 1.08034 0.87692 0.99275 0.38108 0.28735 0.22416 1.15967 0.83046 0.89552 0.64440 1.00164 0.95893 0.94763 0.17891 0.26826 0.08632 1.17435 0.81405 0.73386 0.61691 0.81807 0.84675 0.93362 0.03010 0.05288 0.15955 1.17427 0.81422 0.72229 0.64853 0.87607 0.91196 0.87987 0.09804 0.20337 0.08249 1.17419 0.81419 0.72165 0.66123 0.86355 0.94192 0.89865 0.12885 0.20238 0.10831 1.17449 0.81385 0.75569 0.57511 0.78865 0.84206 0.92740 -0.05385 0.17795 0.00633 1.17467 0.81385 0.81006 0.24071 0.72710 0.87700 0.81750 0.16391 0.12059 0.07470 1.17438 0.81405 0.75496 0.56290 0.92990 0.78230 0.90341 0.02298 0.20027 0.08282 1.17439 0.81405 0.75696 0.55048 0.90885 0.77342 0.93101 -0.03321 0.17341 0.14921 1.17471 0.81396 0.81240 0.23101 0.90662 0.72456 0.78147 0.13119 0.17161 0.06438 1.17439 0.81405 0.75804 0.56213 0.91261 0.77044 0.92755 0.06981 0.18834 0.14907 1.17439 0.81405 0.75830 0.56173 0.93300 0.77310 0.90474 0.10139 0.19869 0.10997 1.17443 0.81400 0.77310 0.36070 0.77814 0.84956 0.93427 -0.06564 0.14840 -0.16389 0.50804 0.17668 0.50871 0.21534 0.50654 0.22616 0.48267 0.17329 0.50374 0.22458 0.50138 0.20138 0.50358 0.19602 0.50529 0.20450 0.50395 0.19528 0.50394 0.19603 0.46934 0.13935 0.47248 0.14671 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.922367 -0.516033 -0.516105 -0.394686 -0.235125 -0.410588 -0.233313 -0.191726 -0.191786 -0.565000 0.028265 -0.180163 -0.411114 -0.514921 -0.007689 0.179911 -0.227964 -0.198574 0.188079 -0.326436 -0.329353 0.396915 0.315281 0.275953 0.267300 0.344048 0.271679 0.297241 0.300396 0.290210 0.300775 0.300027 0.391316 0.380812 0.00000 7.14870774e-01 -1.12447389e+00 2.56115851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8170 -2.8581 0.6510 3.4488 -163.6671 -131.7452 -137.5587 -8.1843 12.5111 9.5621 -19.3434 12.5784 6.7650 -8.1843 12.5111 9.5621 256.9715 -84.4182 11.1962 25.6376 -24.7201 28.5566 -16.1912 -7.5423 -16.1350 24.9083 -12812.4331 -1356.2926 -1055.5083 738.5083 990.8387 358.4737 -71.7790 181.8471 -171.7071 -1837.1947 -1951.3465 -465.9736 30.0178 -12.9977 229.4590 0 -1534.0653453 4.54E-9 2.884E-5 -14.381334,9.3517529,5.0295811,-6.0848433,9.3016811,7.1091676 C01 [X(C11H12N2O8S1)] 0.7148708 -1.1244739 0.2561159 @ 0.000120095 0.000124735 -0.000033073 -0.000005153 -0.000042512 0.000068364 -0.000047519 -0.000012746 -0.000031690 0.000013514 -0.000005278 -0.000020754 0.000009126 0.000003443 -0.000003169 0.000014104 -0.000008882 0.000017384 0.000009794 0.000000854 -0.000002145 -0.000000916 0.000002252 0.000014599 -0.000000487 -0.000008337 -0.000014536 -0.000064610 -0.000095713 -0.000053763 0.000019399 0.000007761 -0.000010067 0.000033152 -0.000002663 -0.000047960 0.000003329 0.000025689 0.000059169 -0.000004805 -0.000034783 -0.000016362 -0.000080829 0.000014485 0.000043262 -0.000021728 0.000012868 0.000015353 0.000014233 -0.000002329 -0.000000961 0.000008506 -0.000005076 -0.000015418 -0.000016595 0.000030848 0.000001433 0.000005478 -0.000004968 -0.000000862 0.000004703 0.000002759 -0.000007431 -0.000029190 -0.000005526 0.000005871 0.000004837 0.000015540 0.000028273 0.000005343 -0.000004883 -0.000002612 -0.000002402 -0.000013131 -0.000009467 0.000027135 0.000002716 0.000030847 -0.000014732 -0.000002198 -0.000015231 0.000007621 0.000006823 0.000001086 -0.000006271 -0.000001721 0.000001506 0.000000423 -0.000000380 0.000000754 0.000000280 0.000000300 0.000000762 -0.000001441 0.000001446 -0.000004140 -0.000000774 0.000000486 -0.000000460 -0.000003620 -0.000001877 0.000001435 320.19129999999984 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000238976 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H12N2O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.19129999999984 0 1 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18659.inp" -scrdir="/scratch/" chk=000238976-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 000238976 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000071 0.145979 0.029695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.1081327819 252 588 252 86 86 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 0 320.19129999999984 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625557 0.000000 1.633324 2.845147 0.000000 5.158857 5.201090 6.097977 0.000000 4.553431 5.315294 5.155767 2.325740 0.000000 5.727960 6.416856 4.857590 6.118757 5.301107 0.000000 5.745757 5.859730 5.381081 5.130857 5.267943 2.321050 0.000000 6.818557 7.692048 7.209610 10.546630 9.282216 11.584639 12.316686 0.000000 6.819518 7.296505 7.674144 10.033202 9.207094 12.156931 12.479582 2.281712 0.000000 1.839752 2.750263 2.878946 3.565858 2.759000 5.396472 5.330468 7.451862 7.336688 0.000000 6.123076 6.824065 6.772799 9.695303 8.649755 11.246437 11.751107 1.288907 1.288979 6.725940 0.000000 2.811349 3.048913 3.728177 2.407892 2.472369 5.006432 4.382067 8.892816 8.613960 1.491988 8.102067 0.000000 3.286814 3.416078 3.616007 3.182095 3.314509 3.759969 2.880750 9.882853 9.792644 2.602263 9.178732 1.563363 0.000000 3.739445 4.379127 3.451539 4.066443 3.379815 2.402600 2.481369 9.976540 10.224957 3.105286 9.450956 2.609830 1.542515 0.000000 1.891761 2.870253 2.836587 6.261257 5.404780 7.326957 7.576945 4.964942 4.963650 2.866380 4.231579 4.198066 5.041006 5.401046 0.000000 4.112076 4.519428 4.931902 1.388083 1.252111 5.330623 4.804900 9.476634 9.191669 2.389655 8.718406 1.527961 2.527563 3.141719 5.193312 0.000000 2.830303 4.071107 3.053138 7.258138 6.023331 7.534523 8.179442 4.178166 4.807514 3.753598 3.785715 5.189517 5.890031 5.913037 1.403920 6.057805 0.000000 2.837042 3.184997 4.107641 6.420556 5.900005 8.462111 8.446958 4.808309 4.176178 3.502237 3.785485 4.653310 5.727183 6.361501 1.404646 5.563012 2.483769 0.000000 5.035135 5.473418 4.507375 4.990652 4.595563 1.400887 1.250538 11.353713 11.667813 4.596679 10.867285 3.922831 2.529836 1.517306 6.777472 4.345613 7.237228 7.765060 0.000000 4.145573 5.217179 4.449979 8.295777 7.025602 8.883401 9.574627 2.767881 3.649354 4.929784 2.495821 6.388317 7.223501 7.272564 2.410209 7.135710 1.410896 2.855764 8.620317 0.000000 4.148788 4.558592 5.228119 7.573767 6.919704 9.680872 9.802741 3.650323 2.767155 4.740376 2.496364 5.960297 7.090283 7.640254 2.409278 6.720381 2.854710 1.409600 9.066473 2.481544 0.000000 4.631381 5.381980 5.333360 8.403739 7.394656 9.835550 10.274591 2.382555 2.382392 5.302022 1.491711 6.681492 7.709076 8.002422 2.739873 7.393191 2.425941 2.426669 9.411620 1.411368 1.412821 0.000000 3.064249 2.743526 4.264990 2.485502 3.283698 5.889463 4.938603 9.050637 8.508328 2.114138 8.138969 1.101320 2.177779 3.531430 4.341373 2.153130 5.529657 4.499602 4.696618 6.651817 5.823429 6.742465 0.000000 2.963522 2.755413 3.245869 4.042411 4.303445 4.105788 3.128385 9.769619 9.651845 2.927630 9.044991 2.168107 1.105268 2.183400 4.828870 3.460366 5.727807 5.509533 2.918338 7.083667 6.907186 7.556924 2.418687 0.000000 4.316234 4.200547 4.699338 2.883888 3.618845 4.011359 2.545254 10.893115 10.690269 3.511337 10.142838 2.180238 1.105219 2.184387 6.045832 2.710845 6.957907 6.609960 2.643156 8.270139 7.978729 8.684545 2.510919 1.768889 0.000000 2.391422 3.631020 2.924619 3.896925 2.426942 5.033199 5.372848 7.382011 7.532976 1.037965 6.804599 2.124206 2.965874 2.949471 3.183927 2.545147 3.706034 4.027043 4.459276 4.864562 5.112331 5.429541 2.995248 3.466664 3.891174 0.000000 4.232992 5.060090 4.046466 3.772744 2.629710 2.688055 3.107711 9.985191 10.275155 3.183999 9.498203 2.775420 2.210667 1.108936 5.666921 2.759683 6.094278 6.601439 2.125421 7.374634 7.797706 8.103214 3.820444 3.104793 2.683508 2.760771 0.000000 3.207766 4.108901 2.535170 4.876572 3.890336 2.551029 3.222278 9.235624 9.655995 3.003593 8.795433 3.020059 2.203538 1.106063 4.791726 3.777619 5.124884 5.911563 2.136619 6.501806 7.136674 7.355286 3.935504 2.455249 3.095193 2.738315 1.774573 0.000000 2.927062 4.347775 2.551216 7.411322 6.005415 6.825504 7.714724 4.864122 5.792876 3.876121 4.686474 5.260722 5.714962 5.477761 2.173422 6.129314 1.094625 3.462370 6.698197 2.194673 3.948460 3.434404 5.768351 5.564910 6.814715 3.634117 5.672206 4.567779 0.000000 2.944815 2.776559 4.447035 5.904640 5.784440 8.521602 8.208513 5.790266 4.856592 3.440796 4.682237 4.295995 5.421662 6.299200 2.177463 5.243469 3.464411 1.093946 7.667238 3.949182 2.189509 3.432576 3.900980 5.171189 6.182740 4.188830 6.592339 6.008632 4.347284 0.000000 5.023018 6.186444 5.056238 9.168374 7.721358 9.313674 10.220352 2.419804 3.968792 5.787160 2.689471 7.265743 8.022378 7.904952 3.418830 7.952043 2.192960 3.947913 9.199912 1.092755 3.458570 2.170981 7.617443 7.906066 9.091570 5.579739 7.960518 7.063465 2.563491 5.041503 0.000000 5.028427 5.198970 6.224296 8.001563 7.551824 10.613090 10.592393 3.968367 2.417934 5.503653 2.688975 6.599554 7.812415 8.490104 3.418115 7.291859 3.946806 2.191728 9.921984 3.457987 1.092713 2.171772 6.321676 7.629079 8.624863 5.954274 8.636786 8.064629 5.040760 2.556407 4.338277 0.000000 5.998708 6.154569 6.876923 0.996241 2.423254 6.513672 5.636895 11.055774 10.563905 4.300990 10.238095 3.283337 3.996535 4.653069 6.997892 1.967592 7.915957 7.150858 5.488967 8.896842 8.223544 9.004310 3.459948 4.936232 3.641296 4.461901 4.160234 5.500612 8.053000 6.681791 9.725027 8.626542 0.000000 6.612864 7.186569 5.713857 6.793224 6.148194 0.995873 2.396410 12.535414 13.116990 6.329275 12.204518 5.833149 4.486548 3.271841 8.257222 6.134150 8.471857 9.384238 1.968299 9.827302 10.622129 10.788647 6.653217 4.763020 4.565448 6.009230 3.577706 3.490113 7.742931 9.409613 10.244301 11.548829 7.154396 0.000000 C11H12N2O8S 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 0 320.19129999999984 AuxInfo=1/0/N:20,21,17,18,13,14,22,15,12,19,16,10,11,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,15.1,17.1,18.1,19.1,20.1,21.1/rA:34SO1O1OO1OO1O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;;s1;s8s9;s10;s12;s13;s1;s4s5s12;s15;s15;s6s7s14;s17;s18;s11s20s21;s12;s13;s13;s10;s14;s14;s17;s18;s20;s21;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123047 0.1023713 0.0951767 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= 12880 NPrTT= 66200 LenC2= 10308 LenP2D= 31997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1533.14131408447 -1533.22866245855 -0.087348374082 -1526.49053253179 6.738129926765 -1533.37382053590 -6.883288004115 -1533.87019727569 -0.496376739782 -1533.51565362491 0.354543650777 -1533.96223574039 -0.446582115479 -1534.04036191548 -0.078126175087 -1534.04637875953 -0.006016844054 -1534.05920497644 -0.012826216911 -1534.06497979777 -0.005774821329 -1534.06517438231 -0.000194584544 -1534.06520853898 -0.000034156668 -1534.06521327664 -0.000004737657 -1534.06529606262 -0.000082785977 -1534.06529316871 0.000002893904 -1534.06529763793 -0.000004469214 -1534.06529846451 -0.000000826587 -1534.06529907459 -0.000000610074 -1534.06529944160 -0.000000367011 -1534.06529945282 -0.000000011220 -1534.06529945404 -0.000000001221 -1534.06529945433 -0.000000000284 -1534.06529945432 0.000000000006 -1534.06529945434 -0.000000000016 -1534.06529945 25 1.528104506285e+03 -7.472152800700e+03 2.476874862179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.67D+02 1.17D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 5.22D+02 3.99D+00. 102 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.14D+00 1.39D-01. 102 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.48D-03 4.42D-03. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.79D-07 6.23D-05. 21 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.63D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 5.30D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.066 -2.796 166.157 17.849 27.387 143.566 407.373 -14.553 398.846 54.773 133.722 366.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3403.400S 2018-01-10T23:36:06.000+01:00 -88.33403 -18.84547 -18.82472 -18.82470 -18.81876 -18.80263 -18.79350 -18.79330 -18.77703 -14.23528 -14.06255 -10.07387 -10.04897 -10.00929 -10.00035 -9.99041 -9.97438 -9.97396 -9.97256 -9.97223 -9.93006 -9.92883 -7.92477 -5.94434 -5.94331 -5.94194 -1.13476 -1.05350 -1.02591 -1.00654 -0.98002 -0.97385 -0.94590 -0.90916 -0.86978 -0.85544 -0.78321 -0.75278 -0.74474 -0.71282 -0.68892 -0.63786 -0.62798 -0.61714 -0.57747 -0.56947 -0.54678 -0.53330 -0.51707 -0.49294 -0.48882 -0.48631 -0.47313 -0.46686 -0.45694 -0.45383 -0.45290 -0.44370 -0.44025 -0.42931 -0.42545 -0.41956 -0.41450 -0.40750 -0.38961 -0.38268 -0.37978 -0.36902 -0.36429 -0.34356 -0.34063 -0.33026 -0.30922 -0.30003 -0.29591 -0.29248 -0.28691 -0.28514 -0.28003 -0.27699 -0.27060 -0.26868 -0.26633 -0.26178 -0.24656 -0.24303 -0.16517 -0.11333 -0.09924 -0.09743 -0.08352 -0.05984 -0.04381 -0.03490 -0.01343 0.01207 0.02880 0.03161 0.04081 0.04953 0.08071 0.08880 0.09902 0.10748 0.10985 0.11393 0.11589 0.12124 0.13091 0.13191 0.13439 0.14386 0.16387 0.16896 0.18117 0.18339 0.18881 0.19113 0.19597 0.20960 0.22092 0.22695 0.24322 0.25155 0.25949 0.26852 0.28323 0.28503 0.28700 0.29234 0.29837 0.29929 0.30447 0.31827 0.32809 0.33770 0.34472 0.35011 0.35477 0.35630 0.36598 0.37124 0.37480 0.37499 0.38642 0.39079 0.40027 0.41345 0.42071 0.44189 0.44444 0.45281 0.45905 0.47872 0.48194 0.49355 0.51712 0.52036 0.52340 0.53687 0.54594 0.56125 0.57335 0.57648 0.58521 0.58891 0.59931 0.61394 0.61579 0.64006 0.64806 0.65114 0.65455 0.66982 0.67762 0.69440 0.71211 0.71564 0.72304 0.72793 0.73989 0.75696 0.76881 0.78366 0.78933 0.79248 0.79820 0.81579 0.82330 0.83682 0.84293 0.85836 0.86323 0.86632 0.88085 0.88161 0.91454 0.94214 0.96037 0.97582 0.99171 1.00351 1.01392 1.03496 1.03915 1.06051 1.10213 1.12658 1.15575 1.16064 1.19387 1.20196 1.22995 1.30146 1.33493 1.35745 1.39437 1.40465 1.43603 1.52477 1.55426 1.56848 1.58845 1.68413 1.70712 1.72235 5.02553 5.10109 5.17547 7.35031 22.21313 22.35123 22.39163 22.47513 22.51490 22.55056 22.56890 22.60441 22.64643 22.65447 22.71494 31.31720 31.42667 41.41430 41.42191 41.42408 41.42584 41.44664 41.50839 41.51680 41.53115 191.59450 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.922586 -0.516076 -0.516186 -0.394663 -0.235101 -0.410602 -0.233358 -0.191721 -0.191782 -0.565043 0.028298 -0.180145 -0.411402 -0.514618 -0.007761 0.179826 -0.227933 -0.198552 0.188143 -0.326326 -0.329335 0.396824 0.315327 0.276015 0.267322 0.344028 0.271619 0.297143 0.300378 0.290204 0.300718 0.300041 0.391319 0.380811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O O O O O N N C C C C C C C C C C C 0.922586 -0.516076 -0.516186 -0.003344 -0.235101 -0.029791 -0.233358 -0.191721 -0.191782 -0.221015 0.028298 0.135182 0.131935 0.054144 -0.007761 0.179826 0.072445 0.091652 0.188143 -0.025608 -0.029293 0.396824 0.00000 8.40047636e-01 7.73953251e-01 -7.32511363e-01 2.65066038e+02 -2.79634261e+00 1.66156746e+02 1.78487483e+01 2.73874404e+01 1.43566385e+02 -11.5809 -4.8417 -1.3778 -0.0012 -0.0009 0.0007 11.0270 15.5697 25.0317 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 7.6672 15.3458 24.9901 29.3271 38.8913 40.6156 64.3325 67.9851 90.5972 97.3580 121.7724 131.5574 142.6395 177.2636 202.1831 212.9659 226.7575 243.4008 273.7420 283.0374 338.8080 361.2691 376.1379 404.4988 410.7073 427.4107 456.2708 482.1547 502.8961 504.9698 507.8054 555.8116 577.8698 598.3763 612.1232 633.8849 643.1392 660.9741 681.4143 726.9265 734.8136 741.7965 780.7312 792.1734 809.4955 850.8420 855.9105 873.0978 887.1887 908.8048 940.4473 991.1191 993.1378 1001.9101 1030.2714 1045.0967 1047.6001 1060.3124 1085.7713 1092.0044 1098.7923 1105.6305 1171.0367 1173.1979 1216.2312 1226.6444 1231.9240 1259.1573 1277.8657 1281.9826 1303.1425 1344.7110 1371.6890 1381.3601 1387.5987 1391.7283 1423.7151 1452.1843 1455.4298 1477.8034 1581.4174 1608.2082 1644.2150 1665.9261 2983.8192 3013.4508 3042.1407 3075.8648 3080.3746 3160.6854 3167.8721 3188.9151 3191.5198 3374.2530 3510.1568 3516.2295 9.0476 10.8819 6.4847 10.5407 8.6308 8.1447 7.1063 6.3396 7.6388 5.9761 4.6537 6.5327 4.9269 5.9709 12.8445 8.5046 7.9332 4.7693 3.6695 5.8013 7.1215 4.7421 10.7894 9.0451 2.9215 4.5754 4.3728 6.2368 3.4278 6.0024 2.2377 3.8272 2.8592 2.5346 7.0994 1.5521 1.4193 4.8786 8.4707 5.4060 4.2192 2.3653 5.3185 2.4979 5.8292 1.3007 2.4009 1.5341 4.0703 3.0632 11.4270 1.3851 5.0370 1.3718 2.8429 2.3859 2.4529 2.2761 4.1559 4.2139 2.3364 1.3008 1.2325 1.1476 8.7753 1.1885 1.3986 1.5441 1.1418 1.2468 1.7226 1.5581 6.1591 1.4551 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