Gaussian 09 GINC-KIMIK2029 CBGUSER 000271870 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:24,15,16,12,13,9,11,19,20,23,14,10,17,22,21,18,8,7,2,4,6,3,5,1/E:(2,3)(4,5)(8,9)(14,15)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:38OO1O1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s1s9;s10;s10;;s12s14;s13s14;;s1s2s17;s17;s17;s7s20;s8s19;s21s22;s14;s9;s9;s11;s11;s12;s13;s15;s16;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15422.inp" -scrdir="/scratch/" chk=000271870.chk nprocshared=4 mem=7GB #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 000271870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 22 23 24 24 24 11 18 18 7 8 7 8 21 22 10 11 25 26 12 13 27 28 15 29 16 30 15 16 24 31 32 18 19 20 22 33 21 34 23 23 35 36 37 38 1.4689 1.3715 1.2068 1.2171 1.2161 1.2163 1.2166 1.4848 1.4858 1.5042 1.5254 1.1122 1.1115 1.4041 1.4013 1.1044 1.1066 1.3942 1.0885 1.3971 1.0884 1.4058 1.4025 1.4938 1.0886 1.0881 1.4907 1.4025 1.4007 1.4039 1.1044 1.4046 1.1036 1.4013 1.4014 1.1046 1.0975 1.0992 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 11 3 3 5 4 4 6 10 10 10 11 11 25 9 9 12 1 1 1 9 9 27 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 18 18 19 1 1 2 17 17 22 17 17 21 7 7 20 8 8 19 21 21 22 14 14 14 36 36 37 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 5 21 21 6 22 22 11 25 26 25 26 26 12 13 13 9 27 28 27 28 28 15 29 29 16 30 30 16 24 24 14 31 31 14 32 32 19 20 20 2 17 17 22 33 33 21 34 34 20 23 23 19 23 23 22 35 35 36 37 38 37 38 38 117.7268 125.9025 116.9858 117.1117 125.9822 117.0543 116.9634 112.4167 110.5446 110.0484 109.2569 109.27 105.0345 120.2509 120.3339 119.4151 107.2766 102.1162 109.8015 112.8721 113.2633 110.8308 120.2753 120.0724 119.6518 120.3346 120.102 119.563 119.2621 119.8921 120.8452 120.3818 119.7948 119.8231 120.3309 119.6387 120.0303 118.0696 121.2498 120.6796 123.3363 109.682 126.9598 119.053 120.4752 120.4718 119.0695 120.5532 120.3773 119.2543 119.3117 121.434 119.3553 119.2075 121.4372 118.3266 120.8523 120.8211 112.8446 111.5295 110.9985 106.9717 107.016 107.174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 18 11 11 3 3 5 5 4 4 6 6 11 11 25 25 26 26 10 10 10 25 25 25 26 26 26 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 16 16 24 24 15 15 24 24 15 15 15 16 16 16 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 7 7 20 20 8 8 19 19 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 18 18 21 21 21 21 22 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 24 24 24 24 24 24 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 9 27 28 2 17 20 23 20 23 19 23 19 23 12 13 12 13 12 13 1 27 28 1 27 28 1 27 28 15 29 15 29 16 30 16 30 14 31 14 31 14 32 14 32 12 31 12 31 13 32 13 32 36 37 38 36 37 38 1 2 1 2 22 33 22 33 21 34 21 34 8 23 8 23 7 23 7 23 22 35 22 35 21 35 21 35 108.4993 -132.6139 -14.9772 7.5974 -173.9958 0.7316 -179.2037 -179.3247 0.74 0.4213 -179.6188 -179.5695 0.3904 -75.5937 104.3189 162.0222 -18.0652 46.4497 -133.6377 -77.6964 170.6021 43.6273 45.4125 -66.2889 166.7363 159.8197 48.1182 -78.8566 179.8507 0.1012 -0.0628 -179.8123 -179.9353 0.2718 -0.0219 -179.8149 0.0671 -179.7239 179.8176 0.0267 0.1028 -179.8511 179.8969 -0.057 0.0134 179.8043 -179.717 0.0739 -0.0981 179.8556 179.6296 -0.4167 -173.9364 -53.4923 65.9421 6.3376 126.7817 -113.7839 -178.5448 -0.2106 1.8046 -179.8613 -179.7701 0.1736 -0.1173 179.8263 179.7395 -0.2664 0.0979 -179.908 -179.9945 0.0466 0.0619 -179.8971 -179.9408 -0.007 0.0651 179.999 179.8721 -0.0977 -0.0618 179.9685 -179.9174 0.0524 0.0416 -179.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 12340 LenP2D= 38701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.71D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00101 0.00248 0.00339 0.00560 0.00572 0.00930 0.01492 0.01596 0.01610 0.01637 0.01714 0.02007 0.02038 0.02046 0.02051 0.02054 0.02059 0.02071 0.02077 0.02084 0.02100 0.02108 0.02112 0.02186 0.02206 0.04012 0.05350 0.05491 0.05631 0.05985 0.07162 0.07244 0.09251 0.09551 0.09693 0.11367 0.13026 0.13355 0.15866 0.15922 0.15992 0.15997 0.15999 0.16000 0.16002 0.16004 0.16012 0.16033 0.17351 0.21867 0.21997 0.22235 0.22862 0.23047 0.23515 0.23585 0.24133 0.24826 0.24960 0.25000 0.25000 0.25005 0.25015 0.25037 0.25190 0.25397 0.26614 0.27736 0.29914 0.30603 0.32138 0.32404 0.32494 0.33009 0.33149 0.33186 0.33233 0.33264 0.33328 0.33681 0.33812 0.33989 0.34071 0.34987 0.34995 0.35021 0.35062 0.35638 0.36302 0.41306 0.41477 0.41587 0.41644 0.44621 0.45012 0.45135 0.45179 0.45364 0.45555 0.45734 0.46892 0.47934 0.65274 0.96583 0.96903 0.97060 1.00839 RFO step: Lambda=-1.04036524D-08. 1 2 3 0.00793446 0.00001930 0.00000000 0.00000887 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.82665 2.62299 2.36688 2.43525 2.43332 2.43389 2.43476 2.81917 2.82025 2.87810 2.90879 2.08861 2.09554 2.68211 2.67464 2.08516 2.08533 2.66342 2.07441 2.67314 2.07334 2.68496 2.67719 2.87074 2.07332 2.07260 2.83753 2.67277 2.67149 2.65972 2.06727 2.66153 2.06338 2.65938 2.66001 2.06529 2.08521 2.09026 2.09078 2.05802 2.17601 2.05275 2.05442 2.17745 2.05315 2.05258 1.97858 1.92731 1.93112 1.89846 1.85904 1.86465 2.10935 2.11245 2.06124 1.89633 1.83975 1.89233 1.94555 1.96234 1.92250 2.11070 2.08909 2.08339 2.11061 2.08527 2.08729 2.05667 2.10738 2.11913 2.11393 2.08686 2.08239 2.11321 2.08631 2.08367 2.05651 2.12712 2.09954 2.18121 1.93996 2.16197 2.07374 2.09863 2.11082 2.07179 2.10920 2.10219 2.07399 2.06811 2.14108 2.07706 2.06665 2.13947 2.04074 2.12228 2.12016 1.94647 1.94335 1.94177 1.88098 1.87992 1.86784 2.10498 -2.09098 -0.03264 0.07587 -3.07486 0.00900 -3.13072 -3.13351 0.00995 0.00155 -3.13990 -3.14008 0.00165 -1.23597 1.88676 2.91192 -0.24854 0.85113 -2.30932 -1.15447 3.10884 0.94016 0.99677 -1.02310 3.09140 3.00087 0.98100 -1.18768 3.12198 -0.02113 -0.00129 3.13879 -3.12297 0.02351 0.00027 -3.13644 -0.00012 3.14043 -3.14021 0.00035 0.00220 -3.13670 3.13890 0.00001 0.00251 -3.13804 -3.13903 0.00360 -0.00353 3.13536 3.13801 -0.00628 -3.10463 -1.00280 1.07916 0.03701 2.13884 -2.06238 -3.12308 0.00949 0.02363 -3.12698 -3.13792 0.00147 -0.00137 3.13803 3.13701 -0.00425 0.00066 -3.14059 -3.14074 0.00070 0.00307 -3.13868 -3.13887 0.00077 0.00239 -3.14116 3.13824 -0.00308 -0.00141 3.14046 -3.14109 0.00023 0.00065 -3.14122 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00581 -0.00585 -0.00575 0.00053 0.00034 -0.00028 -0.00026 -0.00030 -0.00028 -0.00015 -0.00020 -0.00012 -0.00017 -0.00331 -0.00355 -0.00325 -0.00349 -0.00335 -0.00359 0.00012 0.00039 0.00019 0.00014 0.00042 0.00022 0.00016 0.00043 0.00023 -0.00034 -0.00025 -0.00011 -0.00002 0.00034 0.00028 0.00011 0.00005 0.00004 0.00008 -0.00005 -0.00001 -0.00004 -0.00008 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00036 -0.00037 -0.00035 -0.00037 -0.00039 -0.00037 -0.00167 -0.00186 -0.00176 -0.00195 -0.00007 -0.00004 0.00002 0.00005 0.00017 0.00011 0.00007 0.00001 -0.00013 -0.00008 -0.00016 -0.00011 -0.00010 -0.00012 -0.00004 -0.00006 0.00004 0.00003 0.00006 0.00005 0.00008 0.00010 0.00004 0.00005 2.82668 2.62313 2.36684 2.43522 2.43329 2.43387 2.43473 2.81922 2.82030 2.87805 2.90895 2.08861 2.09554 2.68209 2.67468 2.08512 2.08532 2.66342 2.07440 2.67313 2.07334 2.68494 2.67720 2.87073 2.07331 2.07260 2.83749 2.67278 2.67150 2.65970 2.06727 2.66153 2.06338 2.65938 2.66001 2.06528 2.08521 2.09026 2.09078 2.05789 2.17603 2.05275 2.05441 2.17747 2.05315 2.05256 1.97852 1.92740 1.93112 1.89840 1.85904 1.86469 2.10941 2.11240 2.06123 1.89664 1.83936 1.89232 1.94555 1.96214 1.92277 2.11071 2.08906 2.08341 2.11061 2.08525 2.08731 2.05668 2.10739 2.11912 2.11393 2.08686 2.08240 2.11320 2.08632 2.08366 2.05648 2.12718 2.09952 2.18118 1.93997 2.16200 2.07374 2.09862 2.11082 2.07180 2.10920 2.10219 2.07399 2.06809 2.14111 2.07706 2.06663 2.13950 2.04071 2.12230 2.12018 1.94648 1.94335 1.94177 1.88097 1.87991 1.86785 2.09917 -2.09684 -0.03839 0.07640 -3.07452 0.00872 -3.13098 -3.13381 0.00968 0.00140 -3.14010 -3.14021 0.00148 -1.23928 1.88321 2.90866 -0.25203 0.84779 -2.31291 -1.15435 3.10924 0.94036 0.99691 -1.02268 3.09162 3.00103 0.98143 -1.18745 3.12164 -0.02137 -0.00140 3.13877 -3.12263 0.02379 0.00038 -3.13639 -0.00008 3.14051 -3.14026 0.00034 0.00215 -3.13677 3.13892 -0.00001 0.00254 -3.13806 -3.13902 0.00357 -0.00356 3.13537 3.13800 -0.00626 -3.10499 -1.00318 1.07881 0.03664 2.13845 -2.06274 -3.12475 0.00764 0.02187 -3.12893 -3.13799 0.00143 -0.00135 3.13808 3.13717 -0.00414 0.00073 -3.14058 -3.14087 0.00062 0.00291 -3.13879 -3.13896 0.00066 0.00235 -3.14122 3.13828 -0.00305 -0.00135 3.14052 -3.14100 0.00032 0.00069 -3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.029071 0.007936 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.259101e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 19 19 20 20 21 22 23 24 24 24 11 18 18 7 8 7 8 21 22 10 11 25 26 12 13 27 28 15 29 16 30 15 16 24 31 32 18 19 20 22 33 21 34 23 23 35 36 37 38 1.4958 1.388 1.2525 1.2887 1.2877 1.288 1.2884 1.4918 1.4924 1.523 1.5393 1.1052 1.1089 1.4193 1.4154 1.1034 1.1035 1.4094 1.0977 1.4146 1.0972 1.4208 1.4167 1.5191 1.0972 1.0968 1.5016 1.4144 1.4137 1.4075 1.094 1.4084 1.0919 1.4073 1.4076 1.0929 1.1034 1.1061 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 11 3 3 5 4 4 6 10 10 10 11 11 25 9 9 12 1 1 1 9 9 27 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 18 18 19 1 1 2 17 17 22 17 17 21 7 7 20 8 8 19 21 21 22 14 14 14 36 36 37 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 5 21 21 6 22 22 11 25 26 25 26 26 12 13 13 9 27 28 27 28 28 15 29 29 16 30 30 16 24 24 14 31 31 14 32 32 19 20 20 2 17 17 22 33 33 21 34 34 20 23 23 19 23 23 22 35 35 36 37 38 37 38 38 117.9158 124.6765 117.6137 117.7098 124.7589 117.637 117.6041 113.3642 110.4269 110.6452 108.7739 106.5149 106.8368 120.8567 121.0345 118.1003 108.6517 105.4097 108.4226 111.4717 112.4337 110.1513 120.9343 119.6959 119.3697 120.9291 119.4772 119.5931 117.8387 120.7439 121.4174 121.1194 119.5682 119.3124 121.0779 119.5365 119.3854 117.8296 121.8749 120.2949 124.9742 111.1518 123.8718 118.8163 120.2425 120.9411 118.705 120.8485 120.4465 118.831 118.4938 122.6751 119.0069 118.4105 122.5826 116.9261 121.5978 121.4761 111.5247 111.3459 111.255 107.7724 107.7115 107.0191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 18 18 11 11 3 3 5 5 4 4 6 6 11 11 25 25 26 26 10 10 10 25 25 25 26 26 26 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 16 16 24 24 15 15 24 24 15 15 15 16 16 16 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 7 7 20 20 8 8 19 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 18 18 21 21 21 21 22 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 24 24 24 24 24 24 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 9 27 28 2 17 20 23 20 23 19 23 19 23 12 13 12 13 12 13 1 27 28 1 27 28 1 27 28 15 29 15 29 16 30 16 30 14 31 14 31 14 32 14 32 12 31 12 31 13 32 13 32 36 37 38 36 37 38 1 2 1 2 22 33 22 33 21 34 21 34 8 23 8 23 7 23 7 23 22 35 22 35 21 35 21 120.6066 -119.8044 -1.8701 4.347 -176.1765 0.5155 -179.3773 -179.5368 0.5704 0.0888 -179.903 -179.9136 0.0946 -70.8159 108.1034 166.8407 -14.2401 48.7663 -132.3144 -66.1462 178.1237 53.8674 57.1106 -58.6195 177.1243 171.9371 56.207 -68.0492 178.8763 -1.2104 -0.0739 179.8394 -178.9328 1.3469 0.0154 -179.7049 -0.007 179.9334 -179.9206 0.0198 0.1259 -179.7195 179.8458 0.0005 0.1439 -179.7967 -179.8533 0.2061 -0.2025 179.6431 179.7947 -0.3597 -177.8823 -57.4564 61.8316 2.1206 122.5465 -118.1655 -178.9396 0.5439 1.3539 -179.1626 -179.7898 0.0843 -0.0784 179.7956 179.7372 -0.2433 0.0378 -179.9427 -179.9511 0.0403 0.1757 -179.8329 -179.8438 0.0443 0.1368 -179.9751 179.8077 -0.1763 -0.0808 179.9353 -179.971 0.013 0.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13232 0.85933 0.94458 0.89448 1.09227 1.19857 1.15468 0.28936 0.40081 0.31480 1.13245 0.85920 0.97339 0.84256 1.18117 1.09909 1.12971 0.37502 0.34967 0.25574 1.13260 0.85891 0.98396 0.90518 1.10172 1.12496 1.12167 0.30753 0.35236 0.27661 1.13261 0.85891 0.98441 0.90575 1.22084 1.11205 1.01473 0.37724 0.34196 0.21264 1.13261 0.85891 0.98403 0.90715 0.97614 0.99901 1.37265 0.23186 0.27705 0.42300 1.13261 0.85891 0.98395 0.90715 0.99348 0.99535 1.35914 0.24361 0.27354 0.41579 1.15948 0.83052 0.90067 0.55777 0.97905 0.98738 1.02165 0.14069 0.21473 0.17490 1.15948 0.83052 0.90099 0.55549 0.99458 0.98552 1.00807 0.18099 0.20638 0.14249 1.17423 0.81416 0.72346 0.68026 0.89274 0.89934 0.90256 0.14968 0.16594 0.15375 1.17435 0.81397 0.75549 0.37019 0.81934 0.91125 0.87475 0.09624 -0.18712 -0.12762 1.17442 0.81408 0.75012 0.62720 0.73057 0.85816 0.99692 0.04317 0.11658 0.20405 1.17435 0.81401 0.75178 0.53450 0.81249 0.93104 0.88872 0.19262 0.21545 0.07450 1.17437 0.81399 0.75325 0.53027 0.81413 0.91545 0.90009 0.23975 0.06384 0.21311 1.17439 0.81403 0.76003 0.36521 0.80394 0.90999 0.87794 0.08789 -0.19615 -0.05898 1.17436 0.81402 0.75178 0.54070 0.81776 0.91425 0.89821 0.23211 0.03050 0.19026 1.17437 0.81402 0.75260 0.53402 0.81081 0.93176 0.88536 0.20201 0.21926 0.10965 1.17431 0.81383 0.75607 0.46312 0.86499 0.83573 0.92824 0.03032 0.11475 -0.30277 1.17447 0.81382 0.80382 0.17912 0.85341 0.82050 0.83109 0.09788 0.12338 0.08879 1.17438 0.81388 0.75521 0.62088 0.84001 0.79327 0.97817 0.16293 0.17236 0.20341 1.17438 0.81386 0.75550 0.62363 0.85642 0.79155 0.96378 0.15115 0.15197 0.19991 1.17435 0.81387 0.76641 0.36217 0.90804 0.86922 0.81305 -0.09276 0.05680 -0.08055 1.17436 0.81388 0.76726 0.36305 0.86686 0.87332 0.84943 -0.02469 0.05014 -0.13923 1.17436 0.81393 0.75408 0.61948 0.88823 0.82527 0.90800 0.17820 0.17967 0.16890 1.17416 0.81430 0.72450 0.72355 0.92753 0.91634 0.90660 0.22680 0.21974 0.18656 0.50857 0.26201 0.50769 0.27404 0.51500 0.25477 0.50693 0.23473 0.52052 0.24685 0.52039 0.24150 0.51971 0.24489 0.52038 0.24159 0.49529 0.18137 0.49559 0.17672 0.49224 0.17531 0.51379 0.25989 0.51095 0.25920 0.50976 0.25448 -4.4430 2.1533 0.5305 4.9657 -145.9278 -132.8352 -155.7325 5.2581 3.1633 8.9284 -1.0960 11.9967 -10.9007 5.2581 3.1633 8.9284 -29.9235 29.9693 -105.5183 -26.3191 75.9259 -32.6761 -73.7070 33.4746 -11.9206 -8.3035 -8575.2662 -1612.4197 -3287.6331 782.8878 -346.2744 624.4454 -52.6007 -659.9922 -8.5721 -1646.3804 -1983.6950 -796.3284 8.0179 -228.5851 327.2317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,15,16,12,13,9,11,19,20,23,14,10,17,22,21,18,8,7,2,4,6,3,5,1/E:(2,3)(4,5)(8,9)(14,15)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:38OO1O1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s1s9;s10;s10;;s12s14;s13s14;;s1s2s17;s17;s17;s7s20;s8s19;s21s22;s14;s9;s9;s11;s11;s12;s13;s15;s16;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342735 0.000000 4.827339 6.385522 0.000000 6.392325 4.983567 7.159407 0.000000 6.309513 7.239312 2.282139 6.335936 0.000000 7.193912 6.444160 6.333543 2.282497 4.877528 0.000000 5.065379 6.180495 1.288680 6.110239 1.287959 5.094097 0.000000 6.153934 5.205223 6.110526 1.287656 5.097183 1.288417 4.983297 0.000000 2.465653 3.945003 6.340490 8.465676 8.138311 9.359298 6.872530 8.312457 0.000000 3.038699 3.937924 6.586695 8.071228 8.153242 9.009932 6.961453 7.971775 1.523027 0.000000 1.495798 2.823150 6.121650 7.540543 7.756146 8.563815 6.493246 7.459319 1.539264 2.558976 0.000000 3.896467 3.996568 7.793474 8.146486 9.173553 9.372727 8.023501 8.259818 2.559580 1.419313 3.246141 0.000000 3.526827 4.587342 5.933925 7.972563 7.421819 8.616788 6.309219 7.711641 2.558425 1.415359 3.567932 2.431066 0.000000 5.252539 5.259501 7.856573 8.044111 8.893301 8.995026 7.937957 8.061415 4.396222 2.873338 5.189291 2.464771 2.465163 0.000000 4.917240 4.682931 8.350045 8.132945 9.504211 9.365255 8.455884 8.301937 3.858383 2.461210 4.530827 1.409420 2.810770 1.420817 0.000000 4.634259 5.199169 6.651973 7.960047 7.829906 8.610206 6.854158 7.758413 3.861724 2.462180 4.770890 2.811199 1.414567 1.416707 2.430175 0.000000 2.384410 2.433061 4.182968 4.187450 4.808746 4.809591 3.790096 3.792952 4.646846 4.640291 3.784101 5.261061 4.623682 5.799568 5.797238 5.229125 0.000000 1.388025 1.252498 5.160769 5.091414 6.170488 6.129480 5.045660 4.995571 3.522979 3.655308 2.471452 4.147508 4.063134 5.239010 4.909679 4.842267 1.501557 0.000000 3.683470 2.867692 5.022476 2.773682 5.027280 3.648707 4.295505 2.499079 5.867798 5.672918 4.960572 6.048381 5.623334 6.327661 6.358471 5.958191 1.414371 2.497607 0.000000 2.750699 3.701226 2.769881 5.026070 3.648100 5.027462 2.497138 4.298350 4.866892 4.978022 4.240705 5.892075 4.687442 6.253390 6.460186 5.388066 1.413691 2.548546 2.452804 0.000000 4.158887 4.860009 2.380856 4.779571 2.381456 4.166375 1.491841 3.765803 6.216233 6.218247 5.648937 7.112336 5.729112 7.134247 7.521637 6.233330 2.427921 3.822893 2.803672 1.408421 0.000000 4.813177 4.273633 4.779661 2.380798 4.169612 2.381020 3.766019 1.492413 7.010705 6.775543 6.195708 7.239638 6.501286 7.198542 7.436661 6.722331 2.429078 3.790005 1.407463 2.805937 2.399144 0.000000 5.045495 5.131877 3.643971 3.643254 2.763809 2.760818 2.491819 2.491523 7.199069 7.048520 6.524162 7.743640 6.583319 7.596146 7.993026 6.877610 2.847712 4.348629 2.469030 2.470668 1.407281 1.407615 0.000000 6.630301 6.381006 8.841399 8.432591 9.618184 9.350870 8.800015 8.508976 5.915289 4.392446 6.660233 3.856383 3.863446 1.519129 2.556019 2.560961 6.833866 6.445671 7.130829 7.305681 8.004528 7.849456 8.284806 0.000000 2.669407 4.616863 5.690315 8.824169 7.657576 9.463531 6.390674 8.512785 1.105247 2.171677 2.164707 3.459377 2.658951 4.896236 4.626599 4.067567 4.792588 3.925416 6.123604 4.684951 5.961158 7.123539 7.094120 6.391157 0.000000 3.400716 4.660592 7.345376 9.393444 9.205554 10.393528 7.931980 9.313444 1.108911 2.177209 2.137626 2.806167 3.351294 4.905347 4.164904 4.553652 5.659000 4.426226 6.846833 5.930506 7.294356 8.040940 8.274555 6.398612 1.777990 0.000000 2.081365 3.527550 6.312152 8.152229 8.053445 9.110398 6.784933 8.035104 2.197790 3.516676 1.103420 4.232325 4.495298 6.251823 5.568878 5.775731 4.353369 3.143372 5.560502 4.669657 6.052156 6.748187 6.996511 7.737298 2.513003 2.463866 0.000000 2.120948 2.320702 6.940279 7.283149 8.382237 8.576510 7.158970 7.391191 2.209861 2.808805 1.103511 2.986838 3.984910 5.100553 4.219900 4.980077 3.984766 2.501098 4.928601 4.758076 6.142662 6.272542 6.825996 6.498722 3.103506 2.557019 1.809481 0.000000 4.137922 4.000612 8.464792 8.477959 9.876495 9.878163 8.696565 8.702023 2.767099 2.182462 3.185955 1.097731 3.430004 3.451897 2.170039 3.908849 5.674450 4.374895 6.432532 6.430832 7.719825 7.721143 8.325912 4.725339 3.817711 2.686850 4.036869 2.661295 0.000000 3.495467 5.006888 5.105081 8.179337 6.755496 8.562972 5.635148 7.753614 2.762820 2.176072 3.749341 3.428649 1.097164 3.452731 3.907889 2.176615 4.577780 4.231632 5.703870 4.312753 5.280377 6.443416 6.296761 4.736444 2.410901 3.632679 4.514696 4.416368 4.342084 0.000000 5.744972 5.150322 9.353672 8.454327 10.412385 9.864540 9.390668 8.771587 4.730304 3.449775 5.271995 2.171712 3.907886 2.179177 1.097154 3.426877 6.531399 5.596929 6.939796 7.330161 8.375604 8.043998 8.730910 2.756711 5.588947 4.893723 6.279384 4.772807 2.489196 5.005020 0.000000 5.307565 5.969686 6.481589 8.157663 7.524593 8.551106 6.664354 7.835386 4.733049 3.449439 5.635912 3.907922 2.175681 2.175965 3.427676 1.096774 5.611057 5.491170 6.275172 5.572979 6.206972 6.831896 6.829271 2.767814 4.747210 5.474726 6.602744 5.937333 5.005593 2.497074 4.338330 0.000000 4.050880 2.550079 6.093436 2.454263 6.097175 3.995750 5.389447 2.718498 6.090579 5.826221 5.105462 5.950647 5.952746 6.330017 6.197457 6.201614 2.180770 2.693685 1.093952 3.444498 3.897615 2.181966 3.457540 7.066934 6.524756 6.980437 5.745424 4.832515 6.210338 6.215505 6.622458 6.631006 0.000000 2.413606 4.036254 2.439003 6.097215 3.983385 6.092998 2.705939 5.390160 4.259270 4.574126 3.796265 5.677170 4.289693 6.206465 6.391635 5.202875 2.184897 2.787043 3.446743 1.091893 2.175875 3.897751 3.453383 7.384373 3.883059 5.299680 4.115738 4.531376 6.219198 3.738965 7.340897 5.410994 4.353327 0.000000 6.111745 6.202963 3.996405 3.992427 2.450667 2.443950 2.718344 2.715140 8.230507 8.049676 7.596935 8.755907 7.488839 8.441067 8.934303 7.699080 3.940613 5.441457 3.460191 3.462416 2.187825 2.186853 1.092902 9.020613 8.070861 9.314860 8.048139 7.917686 9.374299 7.151099 9.665591 7.534679 4.361307 4.356660 0.000000 7.017998 6.964756 8.599857 8.607663 9.280511 9.270495 8.553827 8.551739 6.407917 4.909651 7.206960 4.644686 4.080974 2.180690 3.474804 2.669039 7.053289 6.868127 7.344307 7.348708 7.896654 7.893466 8.178413 1.103447 6.720392 6.978735 8.270294 7.177859 5.606319 4.759671 3.827170 2.414160 7.409405 7.423254 8.819275 0.000000 7.411828 7.164282 9.817181 9.434218 10.679846 10.428273 9.838139 9.566642 6.403543 4.903576 7.258084 4.204740 4.521631 2.180488 2.865546 3.307590 7.814955 7.304365 8.146100 8.306687 9.060671 8.917492 9.373240 1.106119 6.919692 6.721475 8.306682 7.050336 4.949622 5.426143 2.788699 3.558439 8.029535 8.324225 10.121883 1.784994 0.000000 6.798872 6.176749 9.104944 7.797360 9.678326 8.852159 8.914734 7.998165 6.392724 4.900275 6.913897 4.221872 4.500763 2.179557 2.893058 3.281847 6.722715 6.388932 6.808111 7.350104 7.989451 7.505749 8.089675 1.106394 6.960665 6.917934 8.013073 6.619773 4.977551 5.397604 2.842083 3.519448 6.616360 7.582567 8.804919 1.784524 1.778763 0.000000 0.2928788 0.1274711 0.1162486 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 12328 LenP2D= 38503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.17D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1176.67372179501 -1176.67721256122 -0.003490766203 -1167.32224063373 9.354971927487 -1176.53398900280 -9.211748369067 -1175.14160524128 1.392383761516 -1177.29087355443 -2.149268313156 -1177.30279103458 -0.011917480144 -1177.30889000982 -0.006098975243 -1177.31361621877 -0.004726208944 -1177.31478729470 -0.001171075930 -1177.31491395304 -0.000126658340 -1177.31494852790 -0.000034574869 -1177.31496699605 -0.000018468149 -1177.31498597268 -0.000018976622 -1177.31499313040 -0.000007157726 -1177.31484246946 0.000150660939 -1177.31483941666 0.000003052803 -1177.31484309630 -0.000003679642 -1177.31484330263 -0.000000206323 -1177.31484342083 -0.000000118206 -1177.31484345911 -0.000000038273 -1177.31484346287 -0.000000003766 -1177.31484346363 -0.000000000754 -1177.31484346376 -0.000000000138 -1177.31484346373 0.000000000034 -1177.31484346 25 1.173654760832e+03 -6.667102080319e+03 2.358302826623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74801963e+00 8.47163459e-01 2.08724421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002314299 -0.004477979 0.012780422 -0.013815053 0.020933552 -0.064902040 -0.057493881 0.030310891 0.073715830 -0.026239129 0.036158262 -0.088060118 0.077975835 -0.060491201 0.007890758 0.075017266 -0.061963632 0.017622096 -0.016154677 0.024125920 -0.066157320 -0.038981875 0.020419121 0.057568423 -0.009397619 0.002224465 0.012469212 0.000903469 0.002251625 0.008792148 0.001170954 0.011843494 0.008769634 -0.000882273 0.004086392 -0.000934009 0.003117906 -0.001439451 0.003644036 -0.001358701 -0.005254531 -0.003665700 -0.001741992 0.002724058 -0.002681633 0.001215253 -0.004486744 -0.000815807 -0.001526671 0.001481039 -0.004965897 0.017714032 -0.019071511 0.046061170 0.002386264 0.000936425 -0.014693516 -0.002913497 -0.000789605 0.016796301 -0.005841056 0.007113655 -0.014556933 -0.010489090 0.006105747 0.011125222 0.013437979 -0.010713678 0.002280144 -0.003157762 -0.007158743 -0.009395864 0.001378756 0.003116920 -0.003344191 0.002520502 0.001843466 -0.002091623 -0.005967680 0.002067613 -0.001212620 -0.000520133 -0.000859618 0.002416072 -0.001662293 0.005830641 0.000823898 0.002691327 -0.001168436 0.005215236 -0.003224160 0.001247570 -0.004428155 0.000856354 -0.005495381 -0.000988608 0.001057456 -0.001850760 0.006127558 0.004429116 -0.002250690 -0.006176778 -0.005360494 0.004316381 -0.000982710 0.001786139 -0.003487786 0.001857303 -0.004342658 0.000711493 -0.001578681 0.001097787 0.001111016 -0.004323258 0.088060118 0.022934322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.34880567983 -1177.34896786399 -0.000162184158 -1177.34896698292 0.000000881070 -1177.34891345199 0.000053530929 -1177.34890024994 0.000013202049 -1177.34891414071 -0.000013890774 -1177.34891419679 -0.000000056077 -1177.34891462218 -0.000000425391 -1177.34891462641 -0.000000004228 -1177.34891463106 -0.000000004654 -1177.34891463139 -0.000000000325 -1177.34891463141 -0.000000000018 -1177.34891463 12 1.172038541715e+03 -6.610716590478e+03 2.331253479772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833626 -18.827156 -18.827054 -18.825741 -18.825546 -18.788664 -14.238057 -14.236595 -10.061744 -10.013221 -10.012848 -9.982890 -9.981221 -9.977342 -9.976431 -9.975748 -9.925125 -9.922760 -9.922090 -9.912098 -9.911876 -9.909792 -9.909518 -9.897464 -1.137597 -1.136239 -1.035398 -0.982882 -0.981599 -0.960220 -0.865306 -0.791904 -0.789277 -0.775520 -0.740301 -0.698767 -0.687689 -0.680059 -0.675876 -0.650725 -0.621118 -0.585086 -0.557973 -0.556277 -0.537747 -0.528349 -0.519345 -0.498930 -0.497667 -0.495270 -0.492649 -0.485770 -0.480082 -0.463900 -0.460550 -0.449030 -0.445023 -0.430441 -0.421918 -0.414394 -0.404052 -0.396204 -0.391193 -0.383052 -0.378277 -0.377927 -0.374129 -0.367899 -0.353642 -0.340380 -0.318916 -0.315957 -0.307313 -0.300717 -0.300195 -0.297920 -0.292115 -0.288592 -0.285106 -0.280790 -0.279047 -0.264696 -0.262802 -0.259434 -0.232051 -0.219042 -0.166885 -0.162892 -0.124091 -0.072460 -0.045242 -0.042635 -0.030440 0.012529 0.033519 0.052299 0.060532 0.072985 0.079284 0.084260 0.092671 0.103475 0.107659 0.109212 0.118920 0.121840 0.124309 0.126647 0.132849 0.137011 0.142247 0.145093 0.149512 0.156682 0.159319 0.169632 0.173350 0.177380 0.181755 0.185912 0.188656 0.200269 0.205060 0.209350 0.225216 0.235003 0.238547 0.243091 0.248173 0.250316 0.253274 0.260308 0.264107 0.270310 0.279571 0.282066 0.286797 0.288071 0.294719 0.313032 0.316522 0.321283 0.326404 0.330579 0.333296 0.339200 0.341824 0.350789 0.352246 0.357715 0.371495 0.375032 0.383209 0.385072 0.390694 0.396024 0.403411 0.410415 0.413600 0.418748 0.425843 0.432745 0.438317 0.446007 0.458257 0.475722 0.482158 0.499381 0.501581 0.508122 0.514239 0.516585 0.517654 0.528933 0.532457 0.538693 0.542513 0.557995 0.572303 0.579785 0.610074 0.618071 0.626130 0.632256 0.635559 0.649686 0.650549 0.657849 0.664575 0.668088 0.680640 0.702136 0.714685 0.719032 0.730144 0.742551 0.751048 0.775146 0.782613 0.787967 0.806069 0.823141 0.836081 0.858999 0.877291 0.887770 0.901882 0.911486 0.938988 0.941463 0.953506 0.967413 0.973425 0.975358 1.000713 1.010637 1.023424 1.036177 1.045840 1.060746 1.078123 1.086134 1.101286 1.104460 1.123471 1.146480 1.177857 1.187024 1.223321 1.256036 1.266182 1.286299 1.321211 1.345350 1.352457 1.377118 1.410154 1.466666 1.525062 1.540967 1.658437 1.713981 1.741595 1.754819 22.203848 22.314323 22.464823 22.493816 22.508799 22.546913 22.561709 22.571731 22.607611 22.632974 22.639447 22.645464 22.660352 22.697861 22.723991 22.780845 31.303994 31.332090 41.421191 41.426649 41.486548 41.523449 41.533537 41.543042 29.115525 29.116525 29.116706 29.116544 29.116659 29.116882 22.046686 22.046694 15.955960 15.953766 15.953914 15.953131 15.952785 15.958626 15.952703 15.952916 15.956363 15.955723 15.956693 15.954579 15.954976 15.955037 15.954906 15.956098 2.502074 2.502903 2.488690 2.819340 2.819819 2.804295 1.605948 1.899261 1.488872 1.743712 1.532204 1.615290 2.049851 1.598142 1.927275 1.604751 1.607403 1.683906 2.050801 1.736791 2.030436 1.691107 1.477607 1.746418 1.660890 2.044882 1.749995 1.809557 1.539629 2.502256 1.368594 2.204300 1.311138 1.571399 1.862781 1.407081 1.240773 1.392482 1.481184 1.480207 1.070576 1.166208 1.287234 1.349503 1.490974 1.327827 1.827984 1.117278 1.487291 1.482574 1.377034 1.860233 2.370887 2.024829 2.393228 2.243274 2.408783 2.579696 2.583834 2.479812 1.137129 1.228640 2.352580 2.481422 1.980628 2.048979 1.353443 1.454055 2.181074 2.808346 2.608572 3.364734 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85930 0.94729 0.90492 1.08194 1.19278 1.14602 0.28731 0.40372 0.33091 1.13254 0.85913 0.97701 0.86288 1.18992 1.09319 1.08843 0.41142 0.34170 0.27803 1.13277 0.85880 0.99367 0.92950 1.03892 1.18379 1.05971 0.30507 0.39555 0.28947 1.13278 0.85879 0.99432 0.93009 1.23159 1.05588 0.99371 0.40681 0.32539 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C C C C C C C C C H H H H H H H H H H H H H H -0.286572 -0.234260 -0.187245 -0.181450 -0.182528 -0.183811 0.020783 0.022907 -0.553279 0.492048 -0.288851 -0.377807 -0.409524 0.433348 -0.354491 -0.417378 0.305638 0.217260 -0.487269 -0.465881 0.436220 0.433733 -0.489051 -0.804450 0.229821 0.218723 0.232862 0.254517 0.225108 0.230054 0.230053 0.231895 0.331026 0.328330 0.340491 0.224528 0.231087 0.233416 0.00000 -1.89656793e+00 9.44202802e-01 3.30500483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8206 2.3999 0.8400 5.4501 -148.5338 -135.1714 -153.9083 5.0249 6.2709 13.6837 -2.6627 10.6998 -8.0372 5.0249 6.2709 13.6837 -20.9705 35.9479 -78.5668 -37.5938 62.9632 -1.6089 -70.2427 39.3545 -14.7214 -0.6036 -8695.6639 -2004.7829 -2950.7029 738.8380 10.9711 581.3024 120.5570 -297.8541 159.5501 -1670.7470 -1919.6822 -852.6610 62.5374 -174.3172 293.1684 0 -1177.3489146 7.442E-9 5.992E-6 -1.9796227,7.9550577,-5.975435,3.7358779,4.6622775,10.1734759 C01 [X(C16H14N2O6)] -1.8965679 0.9442028 0.3305005 @ -0.000003019 0.000014819 0.000007671 0.000001089 -0.000008579 -0.000000491 0.000000773 0.000007918 -0.000003149 -0.000003363 -0.000012745 0.000002730 -0.000002628 0.000003925 0.000002122 -0.000004825 -0.000011058 0.000006334 -0.000002711 0.000000926 0.000013913 0.000003501 -0.000010580 -0.000004659 -0.000002839 0.000004408 0.000000132 0.000004525 0.000010052 -0.000004502 0.000016221 -0.000004845 -0.000007183 -0.000009088 0.000002946 0.000003084 0.000003172 0.000000586 -0.000002029 -0.000002951 0.000004441 -0.000001838 0.000005403 -0.000005587 -0.000004990 -0.000009079 0.000004245 0.000012887 0.000003886 -0.000004596 -0.000003611 0.000003443 0.000001751 -0.000021139 -0.000002077 -0.000004045 -0.000001232 -0.000001197 -0.000000574 0.000001562 0.000000288 -0.000001635 -0.000000183 0.000000255 -0.000008452 0.000002518 -0.000003136 0.000000520 0.000002058 0.000002178 -0.000001225 0.000004327 -0.000000591 0.000010618 -0.000003477 0.000004608 0.000009873 -0.000011525 0.000003440 0.000005251 -0.000009217 0.000003820 0.000003942 -0.000005395 0.000002917 0.000000690 -0.000005458 0.000000040 0.000006179 0.000002713 0.000001438 -0.000002542 -0.000000977 0.000000584 0.000002848 0.000004948 0.000001020 -0.000007481 -0.000003212 0.000001952 0.000005674 -0.000000455 -0.000001228 -0.000006046 0.000004105 0.000000473 -0.000002566 0.000007347 -0.000007260 -0.000006694 0.000011958 -0.000009033 -0.000002363 0.000004315 316.18099999999976 AuxInfo=1/0/N:24,15,16,12,13,9,11,19,20,23,14,10,17,22,21,18,8,7,2,4,6,3,5,1/E:(2,3)(4,5)(8,9)(14,15)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:38OO1O1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s1s9;s10;s10;;s12s14;s13s14;;s1s2s17;s17;s17;s7s20;s8s19;s21s22;s14;s9;s9;s11;s11;s12;s13;s15;s16;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000271870 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:24,15,16,12,13,9,11,19,20,23,14,10,17,22,21,18,8,7,2,4,6,3,5,1/E:(2,3)(4,5)(8,9)(14,15)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:38OO1O1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s1s9;s10;s10;;s12s14;s13s14;;s1s2s17;s17;s17;s7s20;s8s19;s21s22;s14;s9;s9;s11;s11;s12;s13;s15;s16;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16569.inp" -scrdir="/scratch/" chk=000271870-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000056 0.119057 0.027925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.450493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.0756892443 268 632 268 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,15,16,12,13,9,11,19,20,23,14,10,17,22,21,18,8,7,2,4,6,3,5,1/E:(2,3)(4,5)(8,9)(14,15)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:38OO1O1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s1s9;s10;s10;;s12s14;s13s14;;s1s2s17;s17;s17;s7s20;s8s19;s21s22;s14;s9;s9;s11;s11;s12;s13;s15;s16;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342734 0.000000 4.827340 6.385522 0.000000 6.392324 4.983567 7.159407 0.000000 6.309513 7.239311 2.282139 6.335936 0.000000 7.193911 6.444160 6.333543 2.282498 4.877527 0.000000 5.065379 6.180495 1.288679 6.110239 1.287960 5.094097 0.000000 6.153934 5.205223 6.110526 1.287657 5.097182 1.288417 4.983298 0.000000 2.465653 3.945003 6.340490 8.465675 8.138311 9.359298 6.872530 8.312457 0.000000 3.038698 3.937924 6.586695 8.071228 8.153241 9.009933 6.961453 7.971774 1.523026 0.000000 1.495798 2.823150 6.121650 7.540542 7.756146 8.563815 6.493246 7.459318 1.539265 2.558975 0.000000 3.896466 3.996568 7.793473 8.146486 9.173552 9.372727 8.023500 8.259818 2.559580 1.419313 3.246140 0.000000 3.526827 4.587343 5.933926 7.972563 7.421819 8.616788 6.309219 7.711641 2.558425 1.415359 3.567932 2.431066 0.000000 5.252539 5.259501 7.856573 8.044110 8.893300 8.995026 7.937957 8.061415 4.396221 2.873338 5.189291 2.464771 2.465163 0.000000 4.917240 4.682931 8.350044 8.132944 9.504210 9.365255 8.455883 8.301937 3.858382 2.461211 4.530827 1.409420 2.810770 1.420817 0.000000 4.634259 5.199169 6.651973 7.960046 7.829905 8.610205 6.854157 7.758412 3.861724 2.462180 4.770890 2.811199 1.414567 1.416708 2.430175 0.000000 2.384410 2.433061 4.182968 4.187450 4.808746 4.809591 3.790096 3.792952 4.646846 4.640291 3.784100 5.261060 4.623682 5.799567 5.797237 5.229124 0.000000 1.388024 1.252498 5.160769 5.091414 6.170488 6.129481 5.045660 4.995571 3.522979 3.655307 2.471451 4.147507 4.063134 5.239010 4.909678 4.842267 1.501557 0.000000 3.683470 2.867692 5.022476 2.773681 5.027279 3.648707 4.295505 2.499078 5.867798 5.672919 4.960573 6.048381 5.623335 6.327661 6.358471 5.958191 1.414371 2.497608 0.000000 2.750700 3.701226 2.769881 5.026070 3.648099 5.027462 2.497137 4.298350 4.866892 4.978022 4.240704 5.892075 4.687443 6.253391 6.460187 5.388066 1.413692 2.548547 2.452804 0.000000 4.158887 4.860009 2.380857 4.779570 2.381456 4.166375 1.491841 3.765803 6.216233 6.218247 5.648936 7.112336 5.729113 7.134247 7.521636 6.233330 2.427921 3.822893 2.803671 1.408421 0.000000 4.813177 4.273633 4.779661 2.380798 4.169612 2.381020 3.766019 1.492413 7.010704 6.775543 6.195707 7.239638 6.501287 7.198542 7.436660 6.722331 2.429078 3.790005 1.407463 2.805937 2.399144 0.000000 5.045496 5.131877 3.643971 3.643254 2.763808 2.760818 2.491819 2.491522 7.199070 7.048521 6.524162 7.743640 6.583319 7.596146 7.993025 6.877610 2.847712 4.348630 2.469030 2.470668 1.407281 1.407616 0.000000 6.630301 6.381007 8.841399 8.432591 9.618184 9.350870 8.800015 8.508976 5.915288 4.392446 6.660233 3.856383 3.863446 1.519129 2.556019 2.560961 6.833865 6.445671 7.130829 7.305682 8.004529 7.849456 8.284806 0.000000 2.669408 4.616863 5.690315 8.824168 7.657576 9.463531 6.390674 8.512784 1.105248 2.171676 2.164708 3.459377 2.658951 4.896237 4.626599 4.067567 4.792588 3.925416 6.123605 4.684951 5.961158 7.123539 7.094121 6.391157 0.000000 3.400716 4.660592 7.345376 9.393444 9.205554 10.393528 7.931979 9.313444 1.108911 2.177210 2.137626 2.806168 3.351294 4.905348 4.164904 4.553652 5.659000 4.426225 6.846833 5.930506 7.294356 8.040940 8.274555 6.398613 1.777990 0.000000 2.081366 3.527550 6.312152 8.152229 8.053445 9.110399 6.784933 8.035105 2.197790 3.516675 1.103420 4.232324 4.495298 6.251823 5.568878 5.775731 4.353370 3.143372 5.560503 4.669657 6.052156 6.748188 6.996512 7.737298 2.513002 2.463865 0.000000 2.120948 2.320702 6.940278 7.283148 8.382236 8.576510 7.158969 7.391191 2.209860 2.808805 1.103510 2.986838 3.984909 5.100553 4.219900 4.980076 3.984765 2.501097 4.928602 4.758075 6.142661 6.272542 6.825996 6.498722 3.103505 2.557019 1.809481 0.000000 4.137922 4.000612 8.464792 8.477959 9.876495 9.878163 8.696565 8.702023 2.767098 2.182462 3.185955 1.097731 3.430004 3.451897 2.170039 3.908849 5.674449 4.374895 6.432533 6.430832 7.719825 7.721143 8.325912 4.725339 3.817711 2.686850 4.036869 2.661296 0.000000 3.495467 5.006889 5.105081 8.179338 6.755496 8.562973 5.635148 7.753614 2.762821 2.176072 3.749341 3.428649 1.097165 3.452731 3.907889 2.176615 4.577780 4.231632 5.703871 4.312754 5.280378 6.443417 6.296762 4.736444 2.410902 3.632679 4.514696 4.416368 4.342084 0.000000 5.744971 5.150323 9.353672 8.454326 10.412385 9.864539 9.390668 8.771586 4.730304 3.449776 5.271995 2.171713 3.907886 2.179176 1.097155 3.426877 6.531398 5.596929 6.939796 7.330162 8.375604 8.043998 8.730910 2.756711 5.588947 4.893724 6.279384 4.772808 2.489196 5.005020 0.000000 5.307566 5.969687 6.481590 8.157664 7.524593 8.551106 6.664355 7.835386 4.733050 3.449440 5.635913 3.907922 2.175681 2.175966 3.427676 1.096774 5.611057 5.491171 6.275173 5.572980 6.206973 6.831896 6.829272 2.767814 4.747211 5.474727 6.602745 5.937333 5.005594 2.497074 4.338330 0.000000 4.050879 2.550078 6.093436 2.454263 6.097174 3.995750 5.389448 2.718498 6.090579 5.826221 5.105462 5.950646 5.952746 6.330017 6.197456 6.201614 2.180770 2.693685 1.093953 3.444498 3.897614 2.181966 3.457541 7.066934 6.524756 6.980437 5.745424 4.832514 6.210338 6.215506 6.622458 6.631007 0.000000 2.413606 4.036253 2.439003 6.097214 3.983385 6.092997 2.705939 5.390160 4.259270 4.574126 3.796265 5.677169 4.289693 6.206466 6.391635 5.202875 2.184897 2.787042 3.446743 1.091893 2.175875 3.897752 3.453384 7.384373 3.883059 5.299680 4.115738 4.531376 6.219199 3.738966 7.340897 5.410995 4.353327 0.000000 6.111745 6.202963 3.996405 3.992427 2.450667 2.443950 2.718345 2.715139 8.230507 8.049676 7.596936 8.755907 7.488840 8.441067 8.934303 7.699080 3.940614 5.441457 3.460190 3.462416 2.187825 2.186854 1.092902 9.020613 8.070861 9.314860 8.048139 7.917686 9.374299 7.151100 9.665591 7.534679 4.361307 4.356660 0.000000 7.017998 6.964756 8.599857 8.607662 9.280510 9.270495 8.553827 8.551738 6.407916 4.909651 7.206960 4.644686 4.080974 2.180689 3.474804 2.669039 7.053288 6.868127 7.344307 7.348708 7.896654 7.893466 8.178413 1.103447 6.720392 6.978735 8.270293 7.177859 5.606319 4.759672 3.827170 2.414160 7.409404 7.423254 8.819275 0.000000 7.411827 7.164282 9.817182 9.434218 10.679846 10.428274 9.838139 9.566641 6.403543 4.903576 7.258084 4.204740 4.521631 2.180488 2.865546 3.307590 7.814954 7.304365 8.146100 8.306688 9.060671 8.917492 9.373241 1.106119 6.919692 6.721476 8.306682 7.050336 4.949621 5.426143 2.788699 3.558439 8.029535 8.324225 10.121884 1.784994 0.000000 6.798872 6.176750 9.104945 7.797360 9.678326 8.852160 8.914734 7.998165 6.392724 4.900276 6.913897 4.221873 4.500764 2.179557 2.893059 3.281848 6.722715 6.388932 6.808112 7.350105 7.989452 7.505750 8.089675 1.106394 6.960666 6.917935 8.013073 6.619774 4.977552 5.397604 2.842083 3.519448 6.616360 7.582568 8.804919 1.784523 1.778763 0.000000 C16H14N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:24,15,16,12,13,9,11,19,20,23,14,10,17,22,21,18,8,7,2,4,6,3,5,1/E:(2,3)(4,5)(8,9)(14,15)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:38OO1O1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s9;s1s9;s10;s10;;s12s14;s13s14;;s1s2s17;s17;s17;s7s20;s8s19;s21s22;s14;s9;s9;s11;s11;s12;s13;s15;s16;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928788 0.1274711 0.1162486 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= 14878 NPrTT= 77574 LenC2= 12328 LenP2D= 38503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.17D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1176.66718334939 -1176.68825954389 -0.021076194497 -1171.71819245646 4.970067087432 -1176.62283768470 -4.904645228243 -1176.56068764142 0.062150043285 -1177.24870271853 -0.688015077110 -1176.97316041618 0.275542302342 -1177.22961906566 -0.256458649474 -1177.30350928993 -0.073890224269 -1177.34298727249 -0.039477982561 -1177.34685129973 -0.003864027238 -1177.34880009351 -0.001948793782 -1177.34884140071 -0.000041307207 -1177.34885112048 -0.000009719764 -1177.34884254000 0.000008580475 -1177.34885174344 -0.000009203439 -1177.34885180640 -0.000000062962 -1177.34885198261 -0.000000176208 -1177.34885199420 -0.000000011586 -1177.34885199557 -0.000000001377 -1177.34885199568 -0.000000000102 -1177.34885199569 -0.000000000015 -1177.34885199571 -0.000000000016 -1177.34885200 23 1.172038958821e+03 -6.610717455347e+03 2.331253955286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418901. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.01D+02 1.04D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.10D+03 8.16D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.17D+00 1.04D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.53D-03 4.23D-03. 92 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.76D-07 8.89D-05. 22 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.27D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.00D-14 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.120 -4.053 229.341 -43.682 -7.943 181.079 434.426 -6.771 514.287 -160.437 -59.998 374.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3859.300S 2018-03-15T09:45:27.000+01:00 -18.83363 -18.82715 -18.82706 -18.82574 -18.82555 -18.78866 -14.23806 -14.23659 -10.06175 -10.01321 -10.01284 -9.98289 -9.98121 -9.97735 -9.97642 -9.97575 -9.92512 -9.92275 -9.92207 -9.91209 -9.91187 -9.90978 -9.90951 -9.89746 -1.13760 -1.13624 -1.03540 -0.98288 -0.98160 -0.96022 -0.86531 -0.79190 -0.78927 -0.77552 -0.74030 -0.69877 -0.68769 -0.68005 -0.67587 -0.65072 -0.62112 -0.58508 -0.55797 -0.55627 -0.53775 -0.52835 -0.51934 -0.49893 -0.49767 -0.49527 -0.49265 -0.48577 -0.48008 -0.46390 -0.46055 -0.44903 -0.44503 -0.43044 -0.42192 -0.41439 -0.40405 -0.39620 -0.39119 -0.38305 -0.37827 -0.37792 -0.37412 -0.36790 -0.35364 -0.34038 -0.31892 -0.31594 -0.30731 -0.30072 -0.30019 -0.29792 -0.29212 -0.28859 -0.28510 -0.28079 -0.27904 -0.26470 -0.26280 -0.25943 -0.23205 -0.21903 -0.16688 -0.16289 -0.12409 -0.07245 -0.04523 -0.04263 -0.03044 0.01254 0.03352 0.05230 0.06054 0.07299 0.07931 0.08428 0.09265 0.10347 0.10767 0.10923 0.11893 0.12186 0.12432 0.12665 0.13285 0.13701 0.14225 0.14511 0.14952 0.15670 0.15933 0.16964 0.17334 0.17741 0.18175 0.18591 0.18868 0.20028 0.20509 0.20938 0.22525 0.23508 0.23857 0.24312 0.24820 0.25033 0.25329 0.26032 0.26411 0.27031 0.27959 0.28209 0.28679 0.28808 0.29475 0.31304 0.31658 0.32141 0.32642 0.33063 0.33327 0.33926 0.34183 0.35081 0.35224 0.35772 0.37150 0.37504 0.38322 0.38508 0.39072 0.39605 0.40338 0.41044 0.41365 0.41875 0.42582 0.43276 0.43831 0.44597 0.45824 0.47574 0.48218 0.49939 0.50156 0.50814 0.51423 0.51660 0.51764 0.52894 0.53245 0.53870 0.54251 0.55801 0.57232 0.57986 0.61005 0.61809 0.62614 0.63225 0.63557 0.64968 0.65055 0.65787 0.66456 0.66809 0.68059 0.70213 0.71469 0.71904 0.73015 0.74257 0.75107 0.77513 0.78262 0.78798 0.80611 0.82315 0.83608 0.85905 0.87731 0.88779 0.90189 0.91153 0.93902 0.94148 0.95353 0.96742 0.97343 0.97537 1.00071 1.01066 1.02349 1.03616 1.04587 1.06076 1.07815 1.08616 1.10131 1.10450 1.12350 1.14651 1.17788 1.18704 1.22333 1.25605 1.26619 1.28633 1.32125 1.34534 1.35247 1.37712 1.41020 1.46669 1.52508 1.54098 1.65844 1.71400 1.74159 1.75483 22.20385 22.31434 22.46483 22.49382 22.50881 22.54692 22.56171 22.57174 22.60762 22.63298 22.63946 22.64547 22.66037 22.69787 22.72400 22.78086 31.30400 31.33209 41.42119 41.42665 41.48655 41.52345 41.53354 41.54304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.286554 -0.234264 -0.187261 -0.181453 -0.182540 -0.183821 0.020762 0.022910 -0.553381 0.492704 -0.288912 -0.378177 -0.409580 0.433462 -0.354469 -0.417514 0.305621 0.217260 -0.487208 -0.465912 0.436346 0.433716 -0.489078 -0.804415 0.229797 0.218705 0.232868 0.254548 0.225165 0.229972 0.230012 0.231906 0.331010 0.328313 0.340478 0.224519 0.231069 0.233396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.286554 -0.234264 -0.187261 -0.181453 -0.182540 -0.183821 0.020762 0.022910 -0.104879 0.492704 0.198504 -0.153012 -0.179609 0.433462 -0.124457 -0.185607 0.305621 0.217260 -0.156199 -0.137599 0.436346 0.433716 -0.148600 -0.115431 0.00000 1.99875955e+00 -5.78399372e-01 -5.17272135e-01 2.19120086e+02 -4.05313691e+00 2.29340659e+02 -4.36815040e+01 -7.94312599e+00 1.81078972e+02 -10.1835 -7.5499 -4.6410 -3.1273 -0.0010 -0.0007 -0.0005 12.6978 19.2511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.7867 12.5197 19.1135 35.5134 38.8516 49.7394 51.9248 60.0544 75.7885 105.9130 133.4405 142.4361 166.4083 194.6991 205.1445 243.4004 280.3350 297.8297 318.0892 319.8802 342.3390 355.3876 375.7195 405.5953 415.3682 459.3044 465.2093 473.8226 490.4249 503.6357 549.5009 585.4120 634.4074 639.3237 683.5198 684.5906 697.6602 700.0466 723.8618 724.7327 738.1898 749.9975 794.3919 808.8375 817.4415 850.4659 867.5126 889.5974 939.0784 960.7138 972.9571 974.2431 976.4605 979.3584 987.7278 989.6890 991.7041 1014.6021 1048.3491 1052.6908 1069.6209 1089.6959 1113.3093 1127.2838 1193.3181 1194.8363 1205.8786 1207.8296 1215.4133 1223.9182 1231.2865 1233.4088 1257.2561 1310.0455 1332.3136 1353.1469 1378.1130 1379.7067 1383.2786 1398.4929 1406.6086 1408.0518 1435.3621 1455.7184 1460.5463 1468.1798 1470.3081 1475.6282 1510.7550 1586.3371 1588.5924 1617.3269 1627.1968 1632.8420 2977.4324 2984.8824 3024.2623 3051.9032 3055.9441 3085.1818 3099.5336 3109.3237 3114.7321 3133.2327 3140.7701 3180.3539 3192.3478 3201.6771 7.5665 6.2003 3.6443 8.5435 1.0659 15.7442 15.6314 5.2173 5.3305 6.9054 5.2240 13.1508 5.4168 4.8901 4.7441 5.0241 3.3949 3.6090 5.5896 4.6743 8.7819 10.0001 2.2395 2.8616 4.1779 3.9066 5.6417 5.7668 5.1396 9.2268 2.5675 4.6406 6.3961 6.7321 11.5871 8.2643 2.8367 3.6355 3.0598 8.8279 6.4906 9.1332 3.4072 4.1054 1.6081 1.2539 11.0427 4.3478 1.8591 1.7205 1.3859 1.4394 1.9387 1.6042 5.5788 1.6892 1.4038 2.8341 1.5569 2.0169 1.5080 1.5926 4.3270 1.3429 1.1113 1.3580 7.5502 9.7184 2.8641 2.5826 1.2183 1.2138 5.5471 1.3224 1.4929 1.3604 4.1913 10.3757 10.2272 1.2740 5.5469 2.6582 5.7066 1.1086 3.2224 1.1917 1.0457 1.1026 2.7423 5.9697 8.1613 8.1889 6.5266 10.3242 1.0372 1.0624 1.0583 1.0978 1.0976 1.0988 1.1090 1.0871 1.0874 1.0962 1.0973 1.0927 1.0928 1.0927 0.0003 0.0006 0.0008 0.0063 0.0009 0.0229 0.0248 0.0111 0.0180 0.0456 0.0548 0.1572 0.0884 0.1092 0.1176 0.1754 0.1572 0.1886 0.3332 0.2818 0.6064 0.7441 0.1863 0.2774 0.4247 0.4856 0.7194 0.7628 0.7283 1.3789 0.4568 0.9370 1.5167 1.6212 3.1895 2.2820 0.8135 1.0497 0.9446 2.7319 2.0839 3.0269 1.2668 1.5825 0.6331 0.5344 4.8964 2.0273 0.9660 0.9356 0.7730 0.8049 1.0891 0.9065 3.2068 0.9748 0.8134 1.7189 1.0081 1.3169 1.0165 1.1142 3.1598 1.0055 0.9324 1.1423 6.4687 8.3533 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