Gaussian 09 GINC-KIMIK2080 CBGUSER 000078481 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.09269999999992 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10596.inp" -scrdir="/scratch/" chk=000078481.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078481 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 10 11 9 29 12 30 13 31 14 32 15 33 9 10 12 13 9 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4273 1.427 1.4263 0.9714 1.4096 0.9724 1.4109 0.9722 1.4098 0.9719 1.4107 0.972 1.5575 1.5389 1.5449 1.5424 1.5583 1.5408 1.5454 1.5416 1.098 1.0952 1.0969 1.0983 1.0942 1.0946 1.0947 1.0951 1.0871 1.0962 1.0945 1.0875 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 12 13 14 15 9 9 9 10 10 12 9 9 9 11 11 14 2 2 2 7 7 8 1 1 1 7 7 17 1 1 1 8 8 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 8 8 25 6 6 6 8 8 27 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 29 30 31 32 33 10 12 13 12 13 13 11 14 15 14 15 15 7 8 16 8 16 16 7 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 111.6897 108.1207 107.3233 107.9586 108.2275 108.1365 109.1541 109.0142 113.3259 108.8647 109.63 106.7468 109.1148 109.5226 113.1773 108.3913 109.7435 106.7705 109.9678 111.6574 105.6305 115.5695 108.1086 105.2618 111.1835 107.3713 108.1323 111.7596 112.19 105.9206 111.5164 108.5006 107.6975 110.7359 112.5048 105.6215 107.7857 109.1973 107.0174 112.2604 112.1768 108.2408 107.9365 109.125 105.8412 112.7299 112.7202 108.2175 107.7984 108.6495 108.7875 111.7084 112.8356 106.9662 107.9234 106.9269 108.2455 113.6384 112.445 107.4072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 10 10 10 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 11 11 11 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 14 14 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 17 18 8 19 20 7 8 16 7 21 22 7 23 24 8 25 26 8 27 28 2 8 16 2 8 16 2 8 16 1 17 18 1 17 18 1 17 18 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 2 7 16 2 7 16 2 7 16 1 19 20 1 19 20 1 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 -66.2221 171.2429 57.3595 65.8765 -56.3481 -170.2287 -67.3307 162.9993 49.0959 -179.7937 -57.5887 59.3595 -89.7655 33.0611 149.3148 -72.5614 48.6605 164.7722 -88.292 34.319 149.7606 -171.0961 -43.5692 74.0428 70.1053 -162.3678 -44.7557 -48.6123 78.9146 -163.4734 52.9599 172.9237 -68.2743 171.8515 -68.1846 50.6174 -71.7149 48.2489 167.051 58.5113 -61.783 176.0705 -60.4679 179.2378 57.0913 -178.7332 60.9725 -61.174 177.3127 56.7177 -66.162 -60.4679 178.937 56.0573 57.2951 -63.3 173.8203 169.7751 43.0974 -76.0929 -71.7245 161.5978 42.4075 47.2758 -79.4019 161.4078 -52.1509 68.7773 -173.2845 -171.3565 -50.4283 67.5099 72.3868 -166.685 -48.7468 60.5854 -58.7092 -179.269 179.5339 60.2394 -60.3205 -62.3016 178.4038 57.844 -178.3263 63.2757 -59.0093 59.525 -58.8731 178.8419 -57.75 -176.1481 61.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7600 LenP2D= 25811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00234 0.00445 0.00513 0.00737 0.00841 0.00948 0.01323 0.01560 0.01931 0.02195 0.03149 0.03832 0.03977 0.04521 0.04857 0.04897 0.05173 0.05269 0.05317 0.05502 0.05596 0.05764 0.05834 0.05900 0.05999 0.06274 0.06408 0.07127 0.07202 0.07566 0.08120 0.08731 0.09665 0.10695 0.10975 0.11367 0.11667 0.11801 0.11915 0.12149 0.13406 0.13874 0.14028 0.14316 0.15236 0.16035 0.16640 0.17293 0.17722 0.18869 0.19326 0.19499 0.20029 0.21260 0.24289 0.24579 0.25915 0.26755 0.27105 0.27473 0.28684 0.29261 0.31358 0.32943 0.33312 0.33855 0.34081 0.34144 0.34219 0.34233 0.34289 0.34333 0.34356 0.34444 0.34756 0.35406 0.36214 0.36528 0.36676 0.39457 0.41156 0.41969 0.43705 0.46443 0.46794 0.48955 0.52271 0.52785 0.53757 0.54845 0.56603 0.63889 RFO step: Lambda=-5.88453388D-08. 1 2 0.00030687 0.00000011 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79136 2.80707 2.77436 1.91168 2.79731 1.90010 2.83319 1.86707 2.75460 1.89590 2.77589 1.88513 2.96401 2.93517 2.95080 2.95052 2.94231 2.92605 2.95354 2.94181 2.11403 2.08345 2.10299 2.10169 2.08509 2.08873 2.08601 2.08239 2.08259 2.10823 2.08998 2.08111 2.09964 1.94212 1.84949 1.79676 1.89921 1.85939 1.89738 1.87275 1.85715 1.96445 1.88843 1.95735 1.91931 1.85298 1.87091 2.02904 1.90039 1.93055 1.87641 1.94412 1.90350 1.89338 2.05308 1.82958 1.82959 1.96851 1.83438 1.89008 1.94317 1.92377 1.90059 1.94320 1.90111 1.83059 1.93759 1.94723 1.90051 1.92470 1.91448 1.84697 1.93847 1.92693 1.91011 1.90110 1.90446 1.89737 1.93053 1.93826 1.89158 1.96444 1.93930 1.84756 1.89840 1.92563 1.88682 2.01249 1.85891 1.90863 1.92239 1.87631 1.88155 -1.07287 3.09019 1.06101 1.12824 -1.01413 -3.04642 -0.76313 -3.05790 1.24189 -1.24879 0.89151 2.95031 3.09505 -1.07899 0.98080 -0.77112 1.36285 -2.87602 0.53773 2.67595 -1.57846 -3.05812 -0.84260 1.18091 1.20677 -2.86090 -0.83739 -0.89663 1.31889 -2.94079 0.88499 2.94222 -1.22984 2.88244 -1.34352 0.76760 -1.28083 0.77640 2.88753 -1.14365 3.01337 0.89122 3.13184 1.00567 -1.11648 0.98859 -1.13758 3.02346 2.24392 0.15085 -1.95020 -1.92545 2.26466 0.16362 0.17666 -1.91642 2.26572 3.12804 0.89302 -1.13048 -1.12599 2.92217 0.89867 0.97283 -1.26219 2.99749 -0.98671 1.13456 -3.02534 -2.99589 -0.87463 1.24866 1.22901 -2.93290 -0.80962 1.22218 -0.93471 -3.00158 -3.06345 1.06284 -1.00403 -0.97129 -3.12818 1.08813 1.26596 -0.83799 -2.88363 -0.84847 -2.95241 1.28513 -2.92136 1.25788 -0.78777 0.00006 0.00000 0.00005 0.00006 -0.00008 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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0.00001 0.00000 0.00003 0.00006 0.00002 0.00005 0.00009 0.00007 0.00000 0.00021 0.00003 -0.00004 0.00017 -0.00005 -0.00012 0.00009 -0.00007 -0.00006 0.00006 0.00000 0.00001 0.00013 0.00002 0.00003 0.00015 -0.00041 -0.00050 -0.00047 -0.00037 -0.00045 -0.00043 -0.00043 -0.00051 -0.00049 -0.00002 -0.00005 -0.00005 0.00001 -0.00001 -0.00001 0.00009 0.00006 0.00007 0.00003 0.00003 0.00007 0.00000 0.00000 0.00004 0.00003 0.00003 0.00007 0.00003 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00008 -0.00010 -0.00009 -0.00090 -0.00091 -0.00087 -0.00083 -0.00084 -0.00080 -0.00081 -0.00082 -0.00078 2.79154 2.80705 2.77451 1.91177 2.79707 1.90008 2.83311 1.86707 2.75461 1.89590 2.77588 1.88527 2.96401 2.93507 2.95089 2.95062 2.94219 2.92617 2.95356 2.94176 2.11405 2.08343 2.10294 2.10168 2.08509 2.08874 2.08600 2.08240 2.08261 2.10825 2.08998 2.08112 2.09970 1.94209 1.84953 1.79676 1.89919 1.85940 1.89717 1.87270 1.85715 1.96455 1.88840 1.95739 1.91924 1.85296 1.87093 2.02911 1.90042 1.93044 1.87642 1.94409 1.90347 1.89336 2.05320 1.82952 1.82960 1.96841 1.83432 1.89001 1.94326 1.92380 1.90070 1.94311 1.90114 1.83063 1.93763 1.94717 1.90055 1.92476 1.91448 1.84703 1.93838 1.92696 1.91004 1.90116 1.90450 1.89733 1.93053 1.93818 1.89160 1.96444 1.93934 1.84753 1.89837 1.92567 1.88681 2.01249 1.85892 1.90868 1.92239 1.87626 1.88154 -1.07311 3.08994 1.06069 1.12838 -1.01400 -3.04638 -0.76317 -3.05805 1.24175 -1.24864 0.89160 2.95036 3.09521 -1.07878 0.98104 -0.77156 1.36239 -2.87648 0.53850 2.67672 -1.57767 -3.05818 -0.84262 1.18091 1.20677 -2.86087 -0.83733 -0.89661 1.31894 -2.94070 0.88506 2.94222 -1.22963 2.88247 -1.34356 0.76778 -1.28088 0.77628 2.88761 -1.14372 3.01331 0.89128 3.13183 1.00568 -1.11635 0.98861 -1.13755 3.02360 2.24351 0.15035 -1.95067 -1.92582 2.26421 0.16319 0.17622 -1.91694 2.26523 3.12802 0.89297 -1.13053 -1.12598 2.92215 0.89866 0.97293 -1.26213 2.99756 -0.98668 1.13459 -3.02526 -2.99590 -0.87463 1.24870 1.22904 -2.93287 -0.80955 1.22221 -0.93471 -3.00157 -3.06342 1.06285 -1.00402 -0.97136 -3.12828 1.08804 1.26506 -0.83889 -2.88450 -0.84930 -2.95325 1.28433 -2.92218 1.25706 -0.78855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.001830 0.000307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.041829e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 10 11 9 29 12 30 13 31 14 32 15 33 9 10 12 13 9 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4771 1.4854 1.4681 1.0116 1.4803 1.0055 1.4993 0.988 1.4577 1.0033 1.4689 0.9976 1.5685 1.5532 1.5615 1.5613 1.557 1.5484 1.5629 1.5567 1.1187 1.1025 1.1129 1.1122 1.1034 1.1053 1.1039 1.102 1.1021 1.1156 1.106 1.1013 1.1111 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 9 12 13 14 15 9 9 9 10 10 12 9 9 9 11 11 14 2 2 2 7 7 8 1 1 1 7 7 17 1 1 1 8 8 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 8 8 25 6 6 6 8 8 27 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 29 30 31 32 33 10 12 13 12 13 13 11 14 15 14 15 15 7 8 16 8 16 16 7 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 111.275 105.9682 102.9468 108.8166 106.5354 108.7121 107.3005 106.407 112.5547 108.1989 112.1482 109.9684 106.1677 107.1951 116.2557 108.8846 110.6122 107.5102 111.3897 109.0627 108.4824 117.6331 104.8273 104.8278 112.7872 105.102 108.2935 111.3353 110.2241 108.8959 111.3373 108.9255 104.8849 111.0155 111.5679 108.8909 110.2773 109.6915 105.8238 111.0661 110.405 109.441 108.9253 109.1177 108.7112 110.6114 111.0539 108.3794 112.5539 111.114 105.8573 108.7704 110.3307 108.1071 115.3072 106.5077 109.3562 110.1446 107.5044 107.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 10 10 10 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 11 11 11 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 14 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 17 18 8 19 20 7 8 16 7 21 22 7 23 24 8 25 26 8 27 28 2 8 16 2 8 16 2 8 16 1 17 18 1 17 18 1 17 18 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 2 7 16 2 7 16 2 7 16 1 19 20 1 19 20 1 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 -61.4711 177.055 60.7914 64.6433 -58.1052 -174.5471 -43.724 -175.2046 71.1552 -71.5505 51.0799 169.0405 177.3333 -61.8217 56.1955 -44.1821 78.0853 -164.7837 30.8094 153.3205 -90.4393 -175.2175 -48.2773 67.661 69.1425 -163.9173 -47.979 -51.3733 75.5669 -168.4949 50.7062 168.5767 -70.4647 165.1514 -76.9781 43.9804 -73.386 44.4845 165.443 -65.5264 172.6533 51.063 179.441 57.6207 -63.9696 56.642 -65.1783 173.2314 128.5673 8.6428 -111.7381 -110.3201 129.7554 9.3745 10.1217 -109.8029 129.8162 179.2237 51.166 -64.7719 -64.5144 167.4279 51.4899 55.7393 -72.3183 171.7437 -56.5342 65.0056 -173.3391 -171.6521 -50.1123 71.543 70.4173 -168.0429 -46.3876 70.0259 -53.5548 -171.9781 -175.5229 60.8964 -57.5269 -55.6506 -179.2313 62.3455 72.5339 -48.0132 -165.22 -48.6137 -169.1608 73.6323 -167.3817 72.0712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.09269999999992 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.126344 0.000000 4.098433 3.546214 0.000000 3.616904 4.185597 4.061393 0.000000 4.834324 2.701616 5.285216 6.434090 0.000000 3.617675 4.218939 6.478353 5.837018 3.321988 0.000000 2.448004 2.444808 2.388302 2.389546 4.407099 4.590008 0.000000 2.454237 2.470448 4.148344 4.595781 2.389111 2.388571 2.636125 0.000000 2.856482 1.426261 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85948 0.93901 0.88680 0.96010 1.14790 1.34618 0.12037 0.34995 0.47233 1.13226 0.85950 0.93862 0.91681 1.20702 1.13037 1.13465 0.41264 0.33852 0.36449 1.13226 0.85954 0.94036 0.90198 1.18880 1.15653 1.13029 0.41152 0.34859 0.36833 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0.51794 0.25525 0.52038 0.28275 0.52077 0.23660 0.52679 0.28885 0.52211 0.24806 0.52056 0.25702 0.52405 0.22395 0.52407 0.28668 0.51631 0.23103 0.52874 0.26624 0.51474 0.20716 0.49930 0.15699 0.49765 0.14848 0.50072 0.15813 0.49441 0.15238 0.49908 0.15428 -6.0277 3.5531 -0.7336 7.0353 -93.9417 -87.1250 -90.5140 -17.4973 -10.4211 0.3191 -3.4148 3.4019 0.0129 -17.4973 -10.4211 0.3191 -113.9826 29.4091 3.5131 -1.4715 20.3235 -19.2840 -6.1074 2.5196 0.7285 -4.3503 -2152.3117 -838.8670 -651.7473 -142.5021 -74.1682 -112.2820 7.3905 -9.0082 4.4797 -499.0583 -436.5502 -275.1153 7.6964 16.4909 -9.4202 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 0 204.09269999999992 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224750 0.000000 5.002008 2.710432 0.000000 4.464832 3.771333 2.608408 0.000000 5.011758 2.720523 5.354869 6.279982 0.000000 2.795225 3.828637 5.386207 4.294274 4.354116 0.000000 2.524207 2.509027 2.496315 2.490789 4.577888 3.363285 0.000000 2.505560 2.464306 4.495512 4.752700 2.513018 2.556611 2.673906 0.000000 2.869041 1.468129 2.966291 3.699918 3.053693 3.294985 1.568488 1.557002 0.000000 1.477123 3.832970 3.841125 3.525849 5.323934 3.570516 1.553227 2.992590 2.514289 0.000000 1.485435 3.788570 5.226278 5.253499 3.843459 2.961539 2.987562 1.548398 2.482821 2.445546 0.000000 3.845541 3.021801 1.480271 2.593854 5.408873 4.892860 1.561495 3.947070 2.506394 2.523042 4.264493 0.000000 3.191444 2.965146 2.939521 1.499260 5.130900 2.873402 1.561347 3.367445 2.603195 2.584352 3.874957 2.557588 0.000000 3.857836 2.935058 5.294223 6.066734 1.457669 3.859644 3.969090 1.562945 2.511149 4.330922 2.531186 4.947135 4.779740 0.000000 3.104741 3.019925 5.182211 4.813990 2.910540 1.468936 3.397237 1.556741 2.644279 3.827157 2.553064 4.831926 3.371774 2.516022 0.000000 3.240496 2.109076 3.143586 4.423441 3.286922 4.279396 2.147020 2.137111 1.118695 2.741631 2.680166 2.552517 3.510714 2.588946 3.538063 0.000000 2.060588 4.677683 4.249155 3.384879 6.341827 3.977928 2.207740 3.974199 3.488883 1.102512 3.361155 2.920973 2.737448 5.385743 4.564580 3.784696 0.000000 2.110042 4.208527 4.051023 4.309328 5.542398 4.520745 2.201371 3.398131 2.840464 1.112854 2.683317 2.635377 3.533919 4.450907 4.541002 2.604151 1.802405 0.000000 2.124873 4.122985 5.337897 5.778219 4.108208 4.051037 3.337161 2.206717 2.769534 2.673144 1.112167 4.293269 4.536409 2.704325 3.519543 2.490933 3.644961 2.427467 0.000000 2.065432 4.643581 6.277252 6.103153 4.195963 3.057742 3.993193 2.207049 3.469567 3.356533 1.103380 5.340289 4.663312 2.886168 2.715436 3.717166 4.116053 3.631341 1.802494 0.000000 4.195646 4.054925 2.124979 2.481404 6.466965 5.406151 2.213759 4.816132 3.489249 2.753837 4.915697 1.105308 2.855973 5.937637 5.597254 3.562153 2.725976 2.879524 4.955177 5.949976 0.000000 4.071017 3.301885 2.073849 3.697518 5.360541 5.493109 2.204252 4.060891 2.662114 2.796376 4.254196 1.103866 3.519586 4.802969 5.222926 2.220759 3.370749 2.459471 4.000247 5.355558 1.803448 0.000000 3.697811 2.504247 3.217643 2.131726 4.519688 2.546039 2.205325 3.167266 2.591314 3.384771 4.051101 3.225878 1.101954 4.434739 2.838546 3.651134 3.722628 4.299862 4.812129 4.743255 3.740637 4.107870 0.000000 2.873113 3.876601 3.978485 2.126596 5.699169 2.506006 2.211028 3.659842 3.287456 2.583351 3.844981 3.368590 1.102059 5.188719 3.442917 4.185884 2.448951 3.671189 4.630422 4.454497 3.457661 4.274258 1.787364 0.000000 4.088843 3.235688 5.232266 6.371224 2.130970 4.712588 4.097054 2.193072 2.671408 4.350113 2.761898 4.804115 5.197784 1.115628 3.488481 2.258531 5.449265 4.189349 2.468876 3.273985 5.801073 4.415187 5.022251 5.680461 0.000000 4.179253 3.972910 6.355267 6.920523 2.056450 4.075875 4.823273 2.206155 3.484084 4.952930 2.754063 5.922689 5.544621 1.105972 2.772260 3.582167 5.963411 5.083642 2.973237 2.669256 6.861578 5.781326 5.184868 5.785975 1.798541 0.000000 4.007128 2.626483 4.949585 4.682456 2.679451 2.071209 3.654711 2.194789 2.824317 4.457464 3.502662 4.922598 3.405528 2.851655 1.101276 3.793103 5.174489 5.185453 4.368174 3.780986 5.743181 5.391021 2.572103 3.696689 3.843634 3.272353 0.000000 3.674418 3.919116 6.234534 5.911870 2.998531 2.115223 4.419877 2.167589 3.548087 4.649543 2.879574 5.854631 4.458664 2.586763 1.111082 4.279344 5.397553 5.273025 3.800455 2.629419 6.632796 6.147985 3.923692 4.422151 3.641492 2.381740 1.787626 0.000000 4.700205 1.011615 1.818685 3.371177 3.634113 4.524888 2.530047 3.323987 1.998981 3.997062 4.476074 2.513501 2.970228 3.848252 3.921653 2.412363 4.724522 4.305998 4.706658 5.423363 3.511947 2.854989 2.688537 4.020170 3.968622 4.918464 3.512399 4.881301 0.000000 5.183191 3.107840 1.005491 1.839905 5.827523 5.248404 2.691633 4.850313 3.431054 4.058943 5.592907 1.967017 2.575633 5.816249 5.267672 3.858196 4.269762 4.484258 5.867541 6.589128 2.253877 2.856204 2.856318 3.582366 5.910520 6.834167 4.969254 6.363091 2.293564 0.000000 5.067471 4.414168 3.455276 0.988011 6.825521 4.468529 3.349328 5.364946 4.470657 4.299141 5.905268 3.580734 2.044380 6.702747 5.159466 5.292995 4.048960 5.172092 6.540534 6.656595 3.412517 4.684175 2.405488 2.365001 7.120004 7.499323 4.944523 6.223150 4.072659 2.567592 0.000000 4.975134 1.857024 4.481864 5.543980 1.003269 4.299868 4.042585 2.550588 2.572713 5.031572 4.016236 4.718446 4.540795 1.990927 2.987572 2.893742 6.011135 5.289866 4.295485 4.575650 5.789636 4.744389 3.905330 5.254533 2.489220 2.866226 2.542659 3.404745 2.708707 4.942068 6.099604 0.000000 1.949375 4.171024 5.444661 4.338058 4.776727 0.997568 3.138949 2.571663 3.296644 2.921178 2.434268 4.690152 2.908337 3.993539 2.023149 4.140487 3.260204 3.859671 3.508068 2.524543 5.101247 5.222181 2.951981 2.352240 4.687367 4.180669 2.865031 2.580779 4.804576 5.366708 4.617708 4.758625 0.000000 0.8019751 0.5078689 0.4300410 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= 182 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7601 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -803.712288585942 -803.752674121904 -0.040385535961 -804.009700464066 -0.257026342163 -804.016044469811 -0.006344005744 -804.020124347958 -0.004079878147 -804.020185836667 -0.000061488709 -804.020195836079 -0.000009999412 -804.020036526976 0.000159309103 -804.020037292092 -0.000000765116 -804.020037245125 0.000000046966 -804.020037358616 -0.000000113490 -804.020037361125 -0.000000002509 -804.020037361424 -0.000000000299 -804.020037361422 0.000000000002 -804.020037361412 0.000000000010 -804.020037361 15 8.016824964485e+02 -4.328772533825e+03 1.502037685397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37147038e+00 1.39787946e+00 -2.88620160e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000408365 -0.032677438 0.004408217 0.017447556 0.004476254 0.031572595 0.013348072 0.019952987 -0.031347587 -0.032730375 -0.027408840 0.000930760 0.035200214 0.019373925 0.018855249 0.041095670 -0.012732351 -0.000825100 0.001012168 0.005727078 -0.000193060 -0.003031713 -0.002185960 -0.000229814 -0.003169731 -0.013003692 -0.025972635 -0.011167734 0.003135520 -0.005110786 0.002917259 0.010117498 -0.001399650 0.000860993 -0.015637557 0.008369097 0.019599609 0.008087094 -0.001271119 -0.010094350 -0.005260354 -0.010246559 -0.016734889 0.008933333 0.008660252 -0.005558375 0.001043201 -0.014087596 -0.002715414 -0.004533718 0.006100554 -0.000886735 0.011193678 -0.004910052 -0.000422856 0.009364578 -0.008104466 0.004647018 -0.004144932 0.002850744 0.001389842 0.003257401 0.016896643 -0.005932139 -0.011916345 0.006647327 0.008715424 0.008610081 0.004743164 0.008033541 -0.004365176 -0.002534773 -0.007234717 0.000327349 -0.013853906 0.002720920 -0.005770466 0.004447157 -0.016059759 -0.002301799 0.003236794 0.001887274 0.007210165 -0.001184255 -0.011171216 0.011781189 0.003783514 -0.008737343 0.012252142 -0.009064559 -0.014805334 0.003424267 0.004827268 -0.010370269 0.007542331 0.009840530 0.001539025 -0.013871444 -0.005833947 0.041095670 0.012560251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.079789775568 -804.079802145936 -0.000012370367 -804.079801818168 0.000000327768 -804.079802390679 -0.000000572511 -804.079802401716 -0.000000011037 -804.079802402618 -0.000000000902 -804.079802402716 -0.000000000098 -804.079802402737 -0.000000000021 -804.079802403 8 8.003753203704e+02 -4.326225956144e+03 1.501199974644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85937 0.94569 0.90644 0.94424 1.12515 1.33335 0.15963 0.36713 0.48374 1.13228 0.85954 0.93155 0.93622 1.14620 1.14181 1.16715 0.39076 0.39305 0.41584 1.13233 0.85952 0.94028 0.91625 1.28712 1.12620 1.02937 0.50341 0.40586 0.26981 1.13231 0.85958 0.93538 0.92009 1.07823 1.26756 1.09954 0.37093 0.51133 0.33837 1.13233 0.85951 0.94341 0.90709 1.14527 1.16760 1.13226 0.38106 0.40745 0.36910 1.13231 0.85953 0.94144 0.91015 1.23937 1.06896 1.13956 0.44490 0.32331 0.39911 1.17434 0.81387 0.72376 0.50264 0.87087 0.85809 0.85609 0.01505 -0.07808 -0.02267 1.17433 0.81388 0.72294 0.50481 0.86095 0.86067 0.86770 0.02631 0.00651 -0.01098 1.17448 0.81389 0.72896 0.62644 0.89405 0.80884 0.82580 0.04752 0.08368 0.09373 1.17442 0.81406 0.73889 0.67196 0.76612 0.88394 0.93169 0.10706 0.17911 0.18115 1.17442 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0.000011980 -0.000028199 -0.000024595 -0.000072999 204.09269999999992 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078481 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30655.inp" -scrdir="/scratch/" chk=000078481-Freq.chk nprocshared=8 mem=31GB #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 000078481 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000372 0.000097 0.048477 0.011275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.965427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.5708827716 186 432 186 60 60 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 33 33 33 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 0 204.09269999999992 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224750 0.000000 5.002007 2.710432 0.000000 4.464832 3.771333 2.608408 0.000000 5.011757 2.720523 5.354870 6.279982 0.000000 2.795225 3.828637 5.386207 4.294273 4.354117 0.000000 2.524207 2.509027 2.496315 2.490789 4.577888 3.363284 0.000000 2.505560 2.464306 4.495511 4.752700 2.513019 2.556611 2.673905 0.000000 2.869041 1.468129 2.966291 3.699918 3.053694 3.294986 1.568488 1.557002 0.000000 1.477123 3.832969 3.841124 3.525848 5.323934 3.570515 1.553227 2.992589 2.514288 0.000000 1.485434 3.788571 5.226278 5.253499 3.843460 2.961539 2.987562 1.548398 2.482821 2.445546 0.000000 3.845541 3.021801 1.480271 2.593854 5.408873 4.892859 1.561495 3.947069 2.506393 2.523042 4.264492 0.000000 3.191444 2.965145 2.939521 1.499260 5.130900 2.873402 1.561347 3.367444 2.603195 2.584352 3.874957 2.557589 0.000000 3.857836 2.935058 5.294224 6.066735 1.457669 3.859644 3.969091 1.562947 2.511149 4.330922 2.531187 4.947135 4.779740 0.000000 3.104741 3.019926 5.182211 4.813990 2.910540 1.468936 3.397237 1.556741 2.644279 3.827156 2.553064 4.831926 3.371773 2.516023 0.000000 3.240496 2.109076 3.143586 4.423441 3.286922 4.279396 2.147020 2.137111 1.118695 2.741631 2.680167 2.552517 3.510715 2.588946 3.538063 0.000000 2.060588 4.677683 4.249155 3.384878 6.341827 3.977927 2.207740 3.974198 3.488883 1.102512 3.361155 2.920973 2.737448 5.385742 4.564579 3.784696 0.000000 2.110041 4.208527 4.051023 4.309327 5.542398 4.520744 2.201371 3.398131 2.840464 1.112854 2.683317 2.635377 3.533919 4.450908 4.541002 2.604152 1.802404 0.000000 2.124872 4.122985 5.337897 5.778219 4.108208 4.051037 3.337162 2.206717 2.769534 2.673144 1.112167 4.293269 4.536409 2.704325 3.519543 2.490933 3.644961 2.427467 0.000000 2.065432 4.643581 6.277252 6.103152 4.195963 3.057741 3.993192 2.207049 3.469567 3.356532 1.103381 5.340289 4.663312 2.886168 2.715436 3.717166 4.116052 3.631340 1.802494 0.000000 4.195646 4.054925 2.124978 2.481404 6.466965 5.406150 2.213759 4.816131 3.489249 2.753836 4.915697 1.105309 2.855973 5.937638 5.597253 3.562153 2.725976 2.879524 4.955177 5.949976 0.000000 4.071016 3.301885 2.073850 3.697518 5.360541 5.493108 2.204252 4.060890 2.662113 2.796375 4.254195 1.103866 3.519587 4.802969 5.222925 2.220759 3.370748 2.459471 4.000247 5.355557 1.803447 0.000000 3.697811 2.504247 3.217643 2.131726 4.519688 2.546039 2.205325 3.167265 2.591314 3.384771 4.051101 3.225878 1.101954 4.434740 2.838546 3.651134 3.722628 4.299862 4.812129 4.743255 3.740637 4.107870 0.000000 2.873113 3.876601 3.978485 2.126596 5.699169 2.506005 2.211028 3.659841 3.287456 2.583350 3.844980 3.368590 1.102059 5.188719 3.442916 4.185884 2.448950 3.671188 4.630421 4.454496 3.457661 4.274258 1.787364 0.000000 4.088843 3.235688 5.232266 6.371224 2.130969 4.712588 4.097055 2.193072 2.671408 4.350113 2.761898 4.804114 5.197784 1.115628 3.488481 2.258531 5.449264 4.189350 2.468875 3.273985 5.801073 4.415187 5.022251 5.680461 0.000000 4.179253 3.972911 6.355268 6.920523 2.056450 4.075875 4.823273 2.206156 3.484085 4.952929 2.754063 5.922689 5.544621 1.105972 2.772261 3.582168 5.963411 5.083643 2.973236 2.669256 6.861578 5.781326 5.184869 5.785975 1.798541 0.000000 4.007128 2.626482 4.949585 4.682455 2.679451 2.071210 3.654711 2.194789 2.824317 4.457463 3.502662 4.922598 3.405527 2.851656 1.101276 3.793102 5.174489 5.185453 4.368174 3.780986 5.743181 5.391021 2.572102 3.696689 3.843634 3.272354 0.000000 3.674418 3.919116 6.234534 5.911870 2.998532 2.115223 4.419877 2.167589 3.548088 4.649542 2.879574 5.854631 4.458663 2.586764 1.111082 4.279343 5.397553 5.273024 3.800455 2.629418 6.632796 6.147985 3.923692 4.422151 3.641492 2.381740 1.787626 0.000000 4.700205 1.011615 1.818686 3.371177 3.634114 4.524887 2.530047 3.323986 1.998980 3.997061 4.476074 2.513501 2.970228 3.848252 3.921653 2.412363 4.724521 4.305998 4.706658 5.423362 3.511947 2.854990 2.688537 4.020169 3.968622 4.918464 3.512399 4.881301 0.000000 5.183191 3.107841 1.005491 1.839905 5.827524 5.248404 2.691633 4.850313 3.431054 4.058942 5.592907 1.967016 2.575633 5.816250 5.267672 3.858197 4.269761 4.484258 5.867541 6.589128 2.253876 2.856204 2.856318 3.582366 5.910520 6.834168 4.969254 6.363091 2.293564 0.000000 5.067471 4.414168 3.455276 0.988011 6.825522 4.468529 3.349328 5.364946 4.470658 4.299140 5.905268 3.580734 2.044381 6.702748 5.159466 5.292995 4.048960 5.172092 6.540535 6.656595 3.412517 4.684176 2.405488 2.365001 7.120004 7.499324 4.944524 6.223151 4.072659 2.567592 0.000000 4.975134 1.857025 4.481865 5.543980 1.003269 4.299869 4.042585 2.550589 2.572713 5.031572 4.016236 4.718446 4.540795 1.990927 2.987572 2.893742 6.011135 5.289866 4.295485 4.575650 5.789636 4.744389 3.905330 5.254533 2.489221 2.866226 2.542659 3.404745 2.708707 4.942068 6.099605 0.000000 1.949375 4.171024 5.444661 4.338058 4.776727 0.997568 3.138949 2.571662 3.296644 2.921178 2.434268 4.690152 2.908337 3.993540 2.023148 4.140487 3.260203 3.859670 3.508067 2.524542 5.101247 5.222180 2.951982 2.352240 4.687366 4.180669 2.865031 2.580779 4.804576 5.366708 4.617708 4.758624 0.000000 C9H18O6 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 0 204.09269999999992 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(8,9)(10,11,12,13)/rA:33OOOOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7s8;s1s7;s1s8;s3s7;s4s7;s5s8;s6s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8019752 0.5078689 0.4300410 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= 8001 NPrTT= 40272 LenC2= 7601 LenP2D= 25887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -803.836453054199 -803.872730550786 -0.036277496586 -804.066085675906 -0.193355125120 -804.075392451735 -0.009306775830 -804.079593923019 -0.004201471283 -804.079658100100 -0.000064177081 -804.079670402179 -0.000012302079 -804.079695879811 -0.000025477632 -804.079696402637 -0.000000522827 -804.079696452021 -0.000000049383 -804.079696577089 -0.000000125069 -804.079696583118 -0.000000006029 -804.079696583405 -0.000000000286 -804.079696583386 0.000000000019 -804.079696583423 -0.000000000038 -804.079696583 15 8.003758332903e+02 -4.326226473259e+03 1.501200060613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 4160749568 MDV= 4009392113 LenX= 4009392113 LenY= 4009357076 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.56D-15 1.00D-09 XBig12= 1.09D+02 1.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.56D-15 1.00D-09 XBig12= 2.11D+01 7.29D-01. 99 vectors produced by pass 2 Test12= 7.56D-15 1.00D-09 XBig12= 7.00D-02 2.84D-02. 99 vectors produced by pass 3 Test12= 7.56D-15 1.00D-09 XBig12= 1.72D-05 3.36D-04. 53 vectors produced by pass 4 Test12= 7.56D-15 1.00D-09 XBig12= 9.79D-10 4.01D-06. 3 vectors produced by pass 5 Test12= 7.56D-15 1.00D-09 XBig12= 1.02D-13 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.667 1.432 106.283 -1.596 1.703 106.148 194.533 2.100 183.179 -1.997 4.713 178.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539S 2017-06-13T11:26:27.000+02:00 -18.79572 -18.79259 -18.77342 -18.76662 -18.74351 -18.73402 -9.97036 -9.96981 -9.96640 -9.96201 -9.95755 -9.94479 -9.94151 -9.93669 -9.92976 -0.96514 -0.95856 -0.94238 -0.92827 -0.91223 -0.90497 -0.76075 -0.74538 -0.64980 -0.63566 -0.62020 -0.60603 -0.59302 -0.54088 -0.50806 -0.49931 -0.47774 -0.46094 -0.45453 -0.44593 -0.43468 -0.42960 -0.41776 -0.40891 -0.39120 -0.38613 -0.37030 -0.37002 -0.36556 -0.36141 -0.34628 -0.33761 -0.33559 -0.32560 -0.30638 -0.30253 -0.29081 -0.27861 -0.26056 -0.24534 -0.23640 -0.22697 -0.22553 -0.20816 -0.20056 0.00395 0.01126 0.03979 0.05154 0.05995 0.07494 0.08121 0.09454 0.10285 0.10693 0.10996 0.12610 0.12757 0.13540 0.13683 0.14265 0.14736 0.15030 0.15541 0.16150 0.16816 0.17238 0.17751 0.18757 0.19246 0.19780 0.20306 0.21571 0.22296 0.23125 0.23273 0.25448 0.26928 0.28260 0.28576 0.30260 0.31941 0.32482 0.34059 0.35054 0.35640 0.36008 0.36900 0.37491 0.38365 0.39729 0.40044 0.41299 0.42650 0.44368 0.45898 0.47102 0.48965 0.50394 0.51211 0.52825 0.55063 0.57124 0.59259 0.63962 0.64853 0.65866 0.67070 0.70337 0.72498 0.75428 0.79128 0.79913 0.82582 0.83065 0.84820 0.86609 0.87340 0.88549 0.90494 0.91010 0.93053 0.95041 0.95193 0.96816 0.97803 0.98599 0.99019 1.00400 1.02985 1.04402 1.06995 1.07370 1.08576 1.10180 1.12056 1.13257 1.14428 1.16133 1.16413 1.18912 1.20245 1.22214 1.25598 1.26557 1.31612 1.32483 1.39148 1.42663 1.47886 1.64760 1.67103 1.69057 1.74464 1.75156 1.81766 22.40007 22.49527 22.55783 22.58834 22.60024 22.61923 22.62475 22.68174 22.71235 41.46565 41.49318 41.50359 41.52203 41.53260 41.55657 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.257200 -0.514472 -0.470214 -0.513322 -0.445103 -0.458659 0.286416 0.172687 -0.097331 -0.448231 -0.437376 -0.420110 -0.448858 -0.372913 -0.350125 0.184030 0.255133 0.198628 0.208064 0.256648 0.236802 0.219649 0.281500 0.237909 0.174299 0.211598 0.240002 0.198544 0.375041 0.387963 0.371049 0.376980 0.360974 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 O O O O O O C C C C C C C C C -0.257200 -0.139431 -0.082251 -0.142272 -0.068123 -0.097685 0.286416 0.172687 0.086699 0.005529 0.027336 0.036341 0.070551 0.012983 0.088421 0.00000 -1.27384987e+00 -9.95355798e-01 -8.26452971e-01 1.29667425e+02 1.43206270e+00 1.06282558e+02 -1.59581920e+00 1.70287039e+00 1.06148118e+02 -17.3466 -8.3526 0.0005 0.0007 0.0008 5.9201 60.8382 87.4220 111.3564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.7343 87.4018 111.3302 132.8078 145.1829 174.6503 196.3759 224.7522 233.9188 259.1083 281.9400 302.2278 320.3493 326.7869 343.0262 346.1402 358.5095 380.2229 409.5275 434.0083 467.0822 486.7560 502.2007 588.7183 601.8350 638.6521 667.4832 690.8040 755.8396 788.3948 844.8840 864.8263 884.1350 915.4577 918.6149 929.8810 947.2844 955.6024 970.7819 972.3432 985.8647 1002.9808 1020.1190 1036.6322 1065.3957 1096.2131 1123.8499 1137.4278 1144.3534 1155.1500 1190.2630 1200.9077 1215.3538 1236.2416 1262.9695 1272.9716 1295.7396 1318.3077 1321.2014 1333.6143 1341.4858 1348.3223 1361.5162 1365.2377 1388.4098 1403.7587 1419.6137 1427.4860 1434.6383 1442.5205 1456.6423 1461.1094 1469.0226 1471.5232 1481.6752 2874.1156 2905.1481 2943.4581 2947.9207 2956.2393 3009.1279 3031.1110 3031.5700 3071.9323 3076.1408 3081.2722 3090.6295 3100.5024 3186.8089 3326.0778 3344.1394 3421.8838 3599.5529 5.1997 4.8671 3.0458 4.6917 6.4751 5.2438 3.5276 4.0300 3.6340 3.7254 2.9137 2.7165 2.5456 2.4318 2.3983 4.3347 4.9953 2.1831 2.6428 3.1621 2.8805 2.8169 1.2661 3.2252 3.6976 1.8013 1.7195 1.1371 3.3051 3.0470 5.0701 1.6846 1.6934 3.5270 2.0697 2.0617 1.8124 3.2941 2.0403 2.1664 5.5297 3.9217 5.7995 3.8481 2.8980 3.3160 2.2204 1.8542 2.3527 1.7110 1.1342 1.2838 1.1510 1.4238 1.1791 1.3775 1.2361 1.2863 1.1976 1.2406 1.2417 1.3448 1.3062 1.2679 1.1918 1.2170 1.2849 1.2500 1.2155 1.0752 1.0775 1.0841 1.0874 1.0910 1.1029 1.0818 1.0697 1.0676 1.0669 1.0711 1.0583 1.0688 1.0809 1.0966 1.1020 1.1026 1.0933 1.1089 1.0670 1.0640 1.0661 1.0666 1.0666 0.0113 0.0219 0.0222 0.0488 0.0804 0.0942 0.0801 0.1199 0.1172 0.1474 0.1365 0.1462 0.1539 0.1530 0.1663 0.3060 0.3783 0.1860 0.2611 0.3509 0.3703 0.3932 0.1881 0.6586 0.7891 0.4329 0.4514 0.3197 1.1125 1.1159 2.1323 0.7423 0.7799 1.7415 1.0290 1.0503 0.9582 1.7723 1.1329 1.2068 3.1665 2.3244 3.5558 2.4364 1.9381 2.3477 1.6523 1.4134 1.8152 1.3452 0.9468 1.0909 1.0017 1.2820 1.1082 1.3151 1.2228 1.3171 1.2317 1.3000 1.3165 1.4404 1.4266 1.3924 1.3536 1.4130 1.5256 1.5007 1.4740 1.3182 1.3470 1.3636 1.3826 1.3918 1.4266 5.2651 5.3191 5.4499 5.4629 5.5151 5.6458 5.7859 5.8527 6.0969 6.1439 6.1677 6.1527 6.2809 6.3846 6.9350 7.0247 7.3585 8.1422 0.4033 3.4753 1.7811 7.1107 18.8502 7.7384 22.1418 6.9568 4.2890 11.2442 9.0203 4.4508 6.6918 57.0464 33.3313 1.6532 4.1619 55.2422 5.0683 9.1393 4.0269 16.7092 190.2172 5.9773 6.6596 35.0140 102.1997 195.4568 20.4381 38.0414 30.5670 77.6946 86.7619 23.8474 15.8673 26.9506 24.5001 45.5686 18.7556 4.1641 72.4054 72.0370 20.6313 9.2983 42.8458 43.2426 25.4753 12.1251 38.0418 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