Gaussian 09 GINC-KIMIK2035 CBGUSER 000187790 EM64L-G09RevD.01 11-Oct-2017 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 254.13809999999984 0 1 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13524.inp" -scrdir="/scratch/" chk=000187790.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 000187790 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 12 28 14 30 18 10 15 16 15 19 29 16 17 18 19 19 31 32 11 20 12 21 22 13 23 14 24 25 26 17 27 18 1.4345 1.4554 1.4181 0.9813 1.4275 0.981 1.2 1.487 1.3998 1.4411 1.4003 1.4442 1.0135 1.3352 1.3961 1.4535 1.3069 1.4222 1.0249 1.0151 1.537 1.1176 1.5449 1.107 1.1053 1.5484 1.1172 1.5378 1.1103 1.1035 1.11 1.4176 1.0812 1.4746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 14 10 10 15 15 15 19 16 18 19 19 31 1 1 1 5 5 11 10 10 10 12 12 21 2 2 2 11 11 13 1 1 1 12 12 14 3 3 3 13 13 25 5 5 6 5 5 7 7 7 15 4 4 8 6 6 8 1 2 3 5 5 5 6 6 6 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 13 28 30 15 16 16 19 29 29 17 19 31 32 32 5 11 20 11 20 20 12 21 22 21 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 6 17 17 7 27 27 15 18 18 8 17 17 8 9 9 110.6401 112.0042 110.8758 128.5005 126.2347 105.2538 114.0044 121.4826 122.2337 106.7313 124.7539 112.8607 115.639 110.6549 106.3936 107.7927 104.5261 113.1505 109.0642 115.1805 105.8748 112.9842 112.1668 109.5476 110.3165 105.9877 111.7311 111.4749 102.7142 104.5577 113.8161 112.7912 106.0825 108.9003 103.4688 112.3375 112.8167 112.56 109.1843 111.0966 103.3627 111.7702 112.1326 109.0009 129.8914 106.9285 123.1138 111.4352 120.9166 127.6394 109.6474 128.8944 121.4582 119.3328 128.6802 111.9842 124.453 113.4305 122.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 29 29 15 15 29 29 17 17 16 16 19 19 18 18 31 31 32 32 1 1 1 5 5 5 20 20 20 10 10 10 21 21 21 22 22 22 2 2 2 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 5 5 6 6 7 7 15 15 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 13 13 13 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 11 20 12 14 24 11 13 23 13 25 26 1 11 20 1 11 20 6 17 6 17 7 27 7 27 5 17 5 17 8 9 8 9 5 27 15 18 4 17 6 9 6 8 6 8 12 21 22 12 21 22 12 21 22 2 13 23 2 13 23 2 13 23 1 14 24 1 14 24 1 14 24 3 25 26 3 25 26 3 25 26 7 18 7 18 4 8 4 8 -106.7735 14.8819 137.8897 -22.884 98.2334 -141.8337 -60.264 56.3241 177.3548 -75.171 48.5491 165.3139 172.2795 54.1016 -75.4927 -9.109 -127.2869 103.1188 2.39 179.4428 -176.4492 0.6036 -179.4471 -0.4446 -0.5734 178.4292 -179.1262 4.2404 -15.9185 167.4481 -5.0796 172.6159 -168.1458 9.5497 0.2907 -178.6287 0.1058 -179.8456 177.5347 -3.0217 4.7978 -172.7067 -177.5806 0.1768 53.5924 -128.6501 -0.6876 -120.5867 119.6865 116.6732 -3.2259 -122.9527 -116.9169 123.184 3.4572 108.2752 -12.4341 -135.9454 -129.6004 109.6903 -13.821 -13.2973 -134.0066 102.4821 -99.6875 141.4357 12.911 21.192 -97.6848 133.7905 145.3618 26.485 -102.0397 -170.7441 65.9351 -56.8104 -53.5346 -176.8554 60.3992 75.1246 -48.1962 -170.9417 -0.4626 179.4931 176.8379 -3.2064 1.4974 -177.8813 -178.449 2.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8770 LenP2D= 28813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.53D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00303 0.00317 0.00423 0.00624 0.00805 0.00862 0.01071 0.01147 0.01335 0.01493 0.01558 0.01647 0.01744 0.02024 0.02555 0.03018 0.03124 0.03487 0.03997 0.04764 0.04906 0.05066 0.05228 0.05374 0.05838 0.05904 0.05968 0.06298 0.06903 0.06983 0.07819 0.08429 0.08742 0.11626 0.11853 0.13738 0.14078 0.15528 0.15703 0.15984 0.16084 0.16153 0.16290 0.17013 0.18439 0.21174 0.21852 0.23041 0.23433 0.23990 0.24193 0.24937 0.25149 0.25458 0.25892 0.26656 0.27690 0.28395 0.28956 0.31810 0.32007 0.32594 0.32652 0.32988 0.33119 0.33318 0.33405 0.34610 0.34746 0.35882 0.36402 0.36777 0.37196 0.38294 0.39670 0.41736 0.42726 0.42846 0.43572 0.43949 0.44965 0.45357 0.45696 0.46636 0.51173 0.51293 0.55751 0.62063 0.95505 RFO step: Lambda=-8.56281323D-09. 1 2 3 0.00118110 0.00000155 0.00000000 0.00000176 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.77634 2.83596 2.77114 1.87644 2.77394 1.87084 2.37756 2.80812 2.63139 2.68863 2.62956 2.68091 1.92795 2.52665 2.66284 2.72315 2.49339 2.61685 1.92220 1.92023 2.94834 2.08959 2.94009 2.08585 2.08361 2.90874 2.07774 2.91875 2.08621 2.09329 2.08292 2.65729 2.05065 2.79207 1.88596 1.90025 1.91703 2.23532 2.20370 1.83688 2.01170 2.14085 2.13035 1.84333 2.15076 2.02252 2.16720 2.09219 1.90310 1.86124 1.84910 1.97014 1.89610 1.97880 1.82009 1.93179 1.97267 1.91873 1.90824 1.91029 1.95473 1.95209 1.83282 1.79314 1.97435 1.96103 1.79540 1.94938 1.84024 1.99523 1.94232 1.93118 1.92047 1.96042 1.83414 1.91351 1.94727 1.88711 2.26197 1.87487 2.14631 1.95934 2.11230 2.21154 1.90998 2.27066 2.10251 2.11313 2.18945 1.98061 2.17438 2.01778 2.09103 -1.84781 0.28448 2.39756 -0.61024 1.53752 -2.64715 -1.18669 0.81556 2.94712 -1.33640 0.80057 2.84821 2.95631 0.89116 -1.31921 -0.33417 -2.39933 1.67349 -0.09288 3.03987 -3.11018 0.02257 -3.04695 0.09722 -0.02669 3.11748 -3.13735 0.01430 0.02929 -3.10225 -0.00382 3.14044 3.11289 -0.02603 0.01903 -3.12531 -0.00404 3.12969 -3.13300 0.00852 -0.00780 3.13102 3.13784 -0.00122 -0.05832 3.08580 0.15077 -1.91180 2.22155 2.24021 0.17764 -1.97219 -1.87738 2.34323 0.19340 1.58743 -0.51020 -2.62855 -2.62425 1.56130 -0.55705 -0.52678 -2.62442 1.54042 -1.41882 2.74755 0.54400 0.68063 -1.43618 2.64345 2.80804 0.69123 -1.51232 3.13450 0.97007 -1.11994 -1.11918 2.99957 0.90956 1.09016 -1.07428 3.11890 -0.01230 3.13627 3.12118 -0.01344 0.01024 -3.13128 -3.13996 0.00171 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 -0.00004 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00004 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-0.00019 -0.00022 -0.00020 -0.00023 -0.00026 -0.00023 -0.00016 -0.00019 -0.00017 0.00008 0.00012 0.00006 0.00007 0.00011 0.00005 0.00005 0.00009 0.00003 0.00006 -0.00005 0.00006 0.00001 -0.00009 0.00001 0.00003 -0.00008 0.00002 -0.00020 -0.00014 -0.00016 -0.00017 -0.00010 -0.00012 -0.00020 -0.00014 -0.00016 -0.00004 -0.00012 0.00027 0.00019 -0.00042 -0.00048 -0.00032 -0.00038 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00006 -0.00004 -0.00003 -0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00001 -0.00012 -0.00002 0.00001 -0.00002 -0.00006 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00001 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-0.00392 -0.00362 0.00004 0.00013 0.00001 0.00003 0.00077 0.00094 -0.00036 -0.00067 -0.00033 -0.00005 -0.00554 -0.00526 -0.00017 -0.00019 -0.00016 -0.00018 -0.00020 -0.00017 -0.00006 -0.00009 -0.00006 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00003 -0.00008 0.00001 -0.00007 0.00017 0.00002 0.00013 0.00008 -0.00006 0.00005 0.00011 -0.00003 0.00008 -0.00009 -0.00006 -0.00009 -0.00004 -0.00001 -0.00004 -0.00009 -0.00006 -0.00009 -0.00005 -0.00007 0.00035 0.00033 -0.00075 -0.00093 -0.00073 -0.00091 2.77638 2.83589 2.77111 1.87643 2.77393 1.87082 2.37757 2.80816 2.63141 2.68862 2.62960 2.68089 1.92796 2.52665 2.66281 2.72314 2.49343 2.61687 1.92221 1.92025 2.94833 2.08958 2.94009 2.08584 2.08360 2.90878 2.07773 2.91878 2.08620 2.09330 2.08292 2.65729 2.05065 2.79210 1.88595 1.90026 1.91707 2.23540 2.20365 1.83684 2.01170 2.14086 2.13026 1.84331 2.15071 2.02250 2.16705 2.09211 1.90310 1.86121 1.84899 1.97016 1.89613 1.97889 1.82010 1.93178 1.97271 1.91876 1.90822 1.91025 1.95468 1.95204 1.83286 1.79313 1.97435 1.96109 1.79536 1.94952 1.84023 1.99524 1.94233 1.93109 1.92037 1.96045 1.83416 1.91352 1.94733 1.88710 2.26200 1.87488 2.14628 1.95937 2.11230 2.21151 1.91000 2.27064 2.10252 2.11313 2.18942 1.98063 2.17441 2.01772 2.09105 -1.84758 0.28471 2.39782 -0.61044 1.53738 -2.64733 -1.18710 0.81507 2.94672 -1.33734 0.79959 2.84725 2.95587 0.89074 -1.31977 -0.33466 -2.39979 1.67289 -0.09329 3.03990 -3.11055 0.02264 -3.04699 0.09710 -0.02676 3.11733 -3.13656 0.01459 0.03373 -3.09831 -0.00412 3.14044 3.10898 -0.02966 0.01907 -3.12518 -0.00403 3.12972 -3.13224 0.00946 -0.00817 3.13035 3.13751 -0.00128 -0.06386 3.08054 0.15061 -1.91199 2.22139 2.24004 0.17744 -1.97236 -1.87744 2.34315 0.19335 1.58740 -0.51015 -2.62857 -2.62429 1.56135 -0.55707 -0.52686 -2.62440 1.54036 -1.41865 2.74758 0.54413 0.68071 -1.43625 2.64349 2.80815 0.69120 -1.51225 3.13441 0.97001 -1.12003 -1.11922 2.99956 0.90952 1.09006 -1.07434 3.11881 -0.01235 3.13621 3.12153 -0.01310 0.00949 -3.13221 -3.14068 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.009292 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.367353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 10 13 12 28 14 30 18 10 15 16 15 19 29 16 17 18 19 19 31 32 11 20 12 21 22 13 23 14 24 25 26 17 27 18 1.4692 1.5007 1.4664 0.993 1.4679 0.99 1.2582 1.486 1.3925 1.4228 1.3915 1.4187 1.0202 1.337 1.4091 1.441 1.3194 1.3848 1.0172 1.0161 1.5602 1.1058 1.5558 1.1038 1.1026 1.5392 1.0995 1.5445 1.104 1.1077 1.1022 1.4062 1.0852 1.4775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 14 10 10 15 15 15 19 16 18 19 19 31 1 1 1 5 5 11 10 10 10 12 12 21 2 2 2 11 11 13 1 1 1 12 12 14 3 3 3 13 13 25 5 5 6 5 5 7 7 7 15 4 4 8 6 6 8 1 2 3 5 5 5 6 6 6 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 13 28 30 15 16 16 19 29 29 17 19 31 32 32 5 11 20 11 20 20 12 21 22 21 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 6 17 17 7 27 27 15 18 18 8 17 17 8 9 9 108.0577 108.8764 109.838 128.0744 126.2629 105.2453 115.2617 122.6619 122.0603 105.6152 123.2297 115.8817 124.1714 119.8736 109.0396 106.6411 105.9456 112.881 108.6385 113.3771 104.2837 110.6834 113.0254 109.9353 109.334 109.4514 111.9975 111.8466 105.0129 102.7392 113.122 112.3585 102.869 111.6912 105.438 114.3183 111.2867 110.6485 110.0351 112.3238 105.0885 109.6361 111.5705 108.1234 129.6014 107.4223 122.9743 112.2618 121.0261 126.7118 109.434 130.0994 120.4651 121.0734 125.4463 113.4803 124.5827 115.6101 119.8071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 10 28 28 28 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 29 29 15 15 29 29 17 17 16 16 19 19 18 18 31 31 32 32 1 1 1 5 5 5 20 20 20 10 10 10 21 21 21 22 22 22 2 2 2 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 5 5 6 6 7 7 15 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 10 10 10 13 13 13 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 11 20 12 14 24 11 13 23 13 25 26 1 11 20 1 11 20 6 17 6 17 7 27 7 27 5 17 5 17 8 9 8 9 5 27 15 18 4 17 6 9 6 8 6 8 12 21 22 12 21 22 12 21 22 2 13 23 2 13 23 2 13 23 1 14 24 1 14 24 1 14 24 3 25 26 3 25 26 3 25 26 7 18 7 18 4 8 4 -105.8718 16.2993 137.3702 -34.9642 88.0934 -151.6707 -67.9924 46.7279 168.8577 -76.5699 45.8696 163.1907 169.384 51.0595 -75.5851 -19.1467 -137.4712 95.8841 -5.3217 174.1719 -178.2004 1.2932 -174.5773 5.5702 -1.5291 178.6184 -179.7568 0.8191 1.6784 -177.7457 -0.2188 179.9341 178.3555 -1.4916 1.0906 -179.0671 -0.2313 179.3181 -179.5078 0.4883 -0.4471 179.3941 179.7849 -0.0701 -3.3416 176.8034 8.6387 -109.5381 127.2857 128.3548 10.178 -112.9982 -107.5658 134.2574 11.0812 90.9532 -29.2322 -150.6047 -150.3586 89.456 -31.9165 -30.1825 -150.3679 88.2596 -81.2926 157.4232 31.1688 38.997 -82.2872 151.4584 160.889 39.6047 -86.6497 179.5937 55.5806 -64.1679 -64.1245 171.8625 52.114 62.4614 -61.5516 178.6999 -0.7046 179.6953 178.8303 -0.7698 0.5868 -179.4091 -179.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228456 0.000000 3.677004 3.824421 0.000000 6.903755 9.078206 8.029846 0.000000 2.339477 4.673401 4.681548 4.677326 0.000000 4.569983 5.790609 6.436568 4.150138 2.536554 0.000000 4.076698 6.747199 5.594552 3.104903 2.294765 3.635480 0.000000 6.464281 8.047336 7.883375 2.293756 4.142946 2.434993 3.782486 0.000000 6.923605 7.626241 8.405353 4.677409 4.916611 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 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 1.13234 0.85938 0.94397 0.89821 1.03282 1.24231 1.16208 0.21478 0.41170 0.35368 1.13228 0.85950 0.94344 0.89663 1.21682 1.18070 1.07148 0.43810 0.40251 0.27531 1.13230 0.85953 0.94414 0.89468 1.01131 1.34850 1.10139 0.21727 0.53716 0.37736 1.13244 0.85920 0.97622 0.83121 1.20608 1.17271 1.03106 0.32647 0.26925 0.34849 1.15927 0.83088 0.83064 0.72247 0.97529 0.97947 1.11167 0.11965 0.12707 0.38089 1.15911 0.83119 0.82172 0.73668 0.97511 0.98243 1.16714 0.15435 0.17719 0.42789 1.15983 0.83023 0.89287 0.76916 0.91497 1.12424 0.86401 -0.03750 0.27257 0.23583 1.15969 0.83041 0.88118 0.71059 1.11233 0.91444 0.92754 0.31019 -0.11781 0.31563 1.15925 0.83112 0.83538 0.76621 1.05812 0.94832 1.09715 0.33603 0.16914 0.39974 1.17448 0.81407 0.75237 0.55178 0.74112 0.82561 0.95870 0.02495 0.07460 0.15607 1.17425 0.81416 0.72584 0.64968 0.89780 0.91946 0.87622 0.14759 0.21301 0.11152 1.17442 0.81407 0.74641 0.54244 0.79754 0.79350 0.96856 0.04488 -0.00066 0.24353 1.17449 0.81390 0.75318 0.55715 0.85211 0.91221 0.78411 0.15588 0.04627 0.09109 1.17437 0.81422 0.74651 0.60718 0.90123 0.91958 0.78561 0.19113 0.13615 0.09003 1.17426 0.81415 0.76045 0.21167 0.84259 0.88326 0.86426 -0.03929 -0.01063 0.17733 1.17443 0.81416 0.77832 0.44966 0.93817 0.76711 0.85554 0.11708 0.10271 0.21660 1.17425 0.81403 0.75273 0.43803 0.91107 0.83513 0.87930 0.00176 0.12119 0.21836 1.17445 0.81399 0.79133 0.23590 0.89695 0.85429 0.77855 0.19743 0.06365 0.17035 1.17447 0.81439 0.78191 0.22810 0.81179 0.89539 0.80341 0.18712 0.01528 0.18207 0.51232 0.21935 0.50864 0.24056 0.50759 0.23049 0.50557 0.19907 0.51341 0.22767 0.51636 0.26749 0.51211 0.24237 0.50987 0.20064 0.49229 0.16978 0.49452 0.17966 0.49144 0.16118 0.48793 0.17615 0.50151 0.20335 -7.0796 8.5876 2.2783 11.3603 -118.4115 -110.4931 -116.6040 32.9029 -5.4730 4.2652 -3.2420 4.6764 -1.4344 32.9029 -5.4730 4.2652 -90.2372 64.4065 16.5729 10.3570 49.0843 30.0083 28.5014 4.9697 18.5217 -18.4376 -5098.0578 -1489.5540 -565.0569 768.1308 -58.5946 326.7845 120.2134 -13.0983 71.7988 -1081.8533 -988.0719 -355.2848 65.0111 -68.5570 -7.5959 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 0 254.13809999999984 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040156 0.000000 3.803075 4.187865 0.000000 6.998079 9.177292 8.317807 0.000000 2.406463 4.627715 4.820448 4.688991 0.000000 4.583010 5.676966 6.313693 4.171639 2.519029 0.000000 4.167768 6.809313 5.974341 3.115252 2.292001 3.627618 0.000000 6.519244 8.029946 7.913583 2.351818 4.142889 2.424564 3.809879 0.000000 6.913269 7.530288 8.247939 4.691293 4.880255 2.372463 5.534551 2.339875 0.000000 1.469178 3.225430 4.443304 6.135444 1.485993 3.199043 3.715491 5.302013 5.495549 0.000000 2.430134 2.506020 3.990016 6.770068 2.538755 3.240786 4.755087 5.544140 5.226755 1.560193 0.000000 2.377059 1.466422 3.061097 8.014717 3.615109 4.760881 5.693795 6.983838 6.721660 2.460202 1.555827 0.000000 1.500726 2.489889 2.468571 7.730882 3.310196 5.171597 5.034138 7.152844 7.378694 2.403652 2.417856 1.539240 0.000000 2.520161 3.843859 1.467908 7.225618 3.481784 5.304493 4.654928 6.917663 7.439275 3.203613 3.170616 2.590930 1.544538 0.000000 3.754712 5.554828 5.696844 3.678476 1.392470 1.391503 2.298149 2.766778 3.619879 2.588288 3.161887 4.515311 4.503029 4.503294 0.000000 2.848315 5.612841 5.073426 4.360491 1.422763 3.607958 1.337043 4.565614 5.842257 2.594901 3.797639 4.571323 3.809339 3.654820 2.237214 0.000000 4.596256 6.787724 6.320109 2.433531 2.255848 2.458360 1.409114 2.440529 4.148556 3.707219 4.452483 5.670540 5.385095 5.100001 1.406178 2.188051 0.000000 6.040606 8.034214 7.499560 1.258153 3.658847 2.914612 2.617375 1.441027 3.690416 5.045544 5.596137 6.908709 6.762862 6.393250 2.503419 3.639791 1.477498 0.000000 5.943309 7.050385 7.420547 3.559994 3.724361 1.418677 4.154845 1.319447 1.384776 4.593255 4.607156 6.107770 6.511873 6.475987 2.373568 4.539546 2.764246 2.429274 0.000000 2.067318 3.476422 5.458054 6.474897 2.116880 3.439297 4.185735 5.554789 5.601811 1.105762 2.241868 3.147206 3.226105 4.232171 3.001223 3.138115 4.117975 5.380045 4.793750 0.000000 3.104951 3.396380 3.819068 6.199195 2.558833 2.819308 4.497677 4.933963 4.676654 2.206594 1.103783 2.193169 2.908834 3.118902 2.832611 3.767754 4.038780 5.041951 4.046120 3.043987 0.000000 3.249701 2.566532 4.942166 7.244062 3.254332 3.319037 5.499959 5.731677 4.988481 2.235098 1.102601 2.184539 3.340800 4.238870 3.623581 4.617832 5.011033 6.014463 4.625154 2.438099 1.801284 0.000000 3.352280 2.048066 2.681956 8.445005 4.359287 5.221875 6.310860 7.351978 6.978516 3.406081 2.230014 1.099491 2.205834 2.745190 5.096909 5.291248 6.215200 7.353901 6.465932 4.168938 2.430250 2.752434 0.000000 2.086381 2.587181 2.754879 8.715673 4.272067 6.226286 5.890032 8.222066 8.441059 3.280669 3.363955 2.195864 1.103974 2.192471 5.533928 4.618380 6.372500 7.783770 7.584802 3.904489 3.959492 4.144890 2.744314 0.000000 2.737957 4.653370 2.148738 7.182126 3.714389 5.829307 4.427252 7.223808 8.038990 3.658571 4.017573 3.529748 2.182324 1.107724 4.816646 3.457614 5.161281 6.490796 6.951017 4.612630 4.011844 5.100267 3.811054 2.539065 0.000000 2.832279 4.239244 2.052322 6.313757 2.937597 4.462172 4.018772 5.935987 6.506142 3.010945 2.880823 2.815579 2.202795 1.102234 3.706409 3.218333 4.269034 5.464092 5.533300 4.113110 2.488516 3.960151 2.911090 3.115518 1.789294 0.000000 2.558742 5.554594 4.873662 5.282453 2.189379 4.601864 2.167929 5.647348 6.887435 2.875415 4.170419 4.610891 3.545376 3.431249 3.268289 1.085156 3.248496 4.671460 5.606304 3.389881 4.308810 5.056203 5.375414 4.143893 2.973046 3.315323 0.000000 2.676164 0.992971 4.687968 9.109033 4.458927 5.726671 6.610218 8.067075 7.689541 2.986525 2.750806 2.019547 2.579820 4.093915 5.491808 5.360561 6.685546 7.988588 7.132464 2.995132 3.786326 2.803874 2.874665 2.558854 4.726054 4.539995 5.215456 0.000000 4.459965 5.023068 6.218317 5.190653 2.837939 1.020228 4.420507 3.338388 2.587598 3.017382 2.725938 4.268725 4.949133 5.303945 2.123549 4.142109 3.388857 3.934190 2.142447 3.157886 2.459497 2.521177 4.717571 5.965529 5.967887 4.562976 5.023823 5.121310 0.000000 4.138714 4.459010 0.990006 9.098995 5.498727 7.179744 6.597508 8.803517 9.180633 5.026006 4.698379 3.572402 2.790726 2.030077 6.493341 5.630513 7.082579 8.317758 8.327193 5.971353 4.680213 5.624729 3.258937 2.680176 2.353162 2.875541 5.255837 4.889108 7.069852 0.000000 7.860197 8.540490 9.092712 4.728417 5.738935 3.283144 6.108566 2.495262 1.017184 6.457861 6.222253 7.706561 8.330722 8.305548 4.412955 6.581056 4.699672 3.935769 2.044992 6.563435 5.623661 6.001724 7.927346 9.403925 8.868893 7.331398 7.650474 8.705736 3.597125 10.039696 0.000000 6.862008 7.071447 8.168143 5.622983 5.080688 2.606603 6.105887 3.280084 1.016140 5.424480 4.941718 6.394991 7.240429 7.442499 3.983932 6.213272 4.778429 4.548700 2.128574 5.479501 4.471396 4.520486 6.609589 8.269033 8.147575 6.573817 7.204775 7.280727 2.407141 9.091187 1.759788 0.000000 0.6712193 0.2177951 0.1893063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8779 LenP2D= 28808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -961.887432351627 -960.992468882575 0.894963469052 -961.844276620773 -0.851807738198 -962.236157118458 -0.391880497685 -962.260087054285 -0.023929935827 -962.281456073756 -0.021369019471 -962.285087105563 -0.003631031806 -962.285534769804 -0.000447664241 -962.285579588373 -0.000044818569 -962.285586548783 -0.000006960410 -962.285660659281 -0.000074110498 -962.285660625716 0.000000033565 -962.285661207534 -0.000000581818 -962.285661336861 -0.000000129327 -962.285661380883 -0.000000044022 -962.285661382972 -0.000000002089 -962.285661383109 -0.000000000138 -962.285661383138 -0.000000000029 -962.285661383158 -0.000000000019 -962.285661383 19 9.586089332041e+02 -5.216067216904e+03 1.812167365093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78532106e+00 3.37860936e+00 8.96362693e-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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003811260 0.001923813 0.020659753 -0.023384571 0.023759710 -0.003032729 -0.011290382 -0.001797028 -0.024730499 0.045044205 -0.071235933 -0.004410115 0.012996370 -0.006215687 -0.002837526 0.008905208 -0.016339947 -0.002828326 -0.004858561 -0.007057920 0.002410730 0.002564712 0.007276058 -0.004870405 0.003554432 -0.011589846 0.007410272 0.012543941 -0.002125705 0.013370239 0.011519696 0.006623034 -0.009524447 -0.000559658 -0.009724375 -0.010413941 0.000209576 -0.009159053 -0.004714116 0.008275112 -0.001955278 0.000579677 0.001379652 -0.002007272 0.004112346 0.005871344 0.013120689 -0.002612925 -0.002172885 0.006747396 -0.000320242 -0.044244391 0.066531279 0.005031038 -0.009922733 0.010983134 -0.000017578 0.003443221 -0.000233493 -0.008426599 0.000551332 -0.003714093 0.003573576 -0.003268781 -0.000956124 0.000519549 0.004665187 -0.003676243 0.011541531 -0.001089443 0.000153442 -0.009954832 0.002567992 -0.001203311 0.005534041 -0.002236215 0.001690246 0.007248347 -0.001214392 -0.001424934 0.000836502 0.000430144 0.000946693 0.008396078 -0.000605221 0.007275127 -0.003176590 -0.007315087 -0.001031627 -0.000086055 -0.001875022 -0.005460813 -0.002839114 -0.006673521 0.009878062 0.003572357 0.071235933 0.014123607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.305789082744 -962.305799100831 -0.000010018086 -962.305798979037 0.000000121794 -962.305799174258 -0.000000195221 -962.305799193253 -0.000000018994 -962.305799201777 -0.000000008525 -962.305799201799 -0.000000000021 -962.305799201809 -0.000000000010 -962.305799202 8 9.581343780939e+02 -5.203516474944e+03 1.806084909152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.818388 -18.792122 -18.792013 -18.713501 -14.086348 -14.084652 -14.040792 -14.001829 -13.983540 -10.041532 -10.038611 -10.004238 -9.992970 -9.989851 -9.986580 -9.976590 -9.966461 -9.952769 -9.933683 -1.005745 -0.971857 -0.958305 -0.957776 -0.937934 -0.917451 -0.860340 -0.834598 -0.811238 -0.752560 -0.733064 -0.704661 -0.652872 -0.614320 -0.611224 -0.599981 -0.587791 -0.572057 -0.536656 -0.528571 -0.516121 -0.499400 -0.482486 -0.476543 -0.469762 -0.458278 -0.448786 -0.441120 -0.425386 -0.424030 -0.414523 -0.400971 -0.398129 -0.384699 -0.368853 -0.358626 -0.337080 -0.333358 -0.331224 -0.316559 -0.303623 -0.296567 -0.282128 -0.260502 -0.253149 -0.243960 -0.225168 -0.218674 -0.217724 -0.198503 -0.179633 -0.050693 -0.038538 -0.016711 -0.010540 -0.006406 0.011992 0.022493 0.038949 0.049978 0.058458 0.060012 0.078595 0.081577 0.089414 0.096895 0.099376 0.107742 0.115468 0.118891 0.127635 0.137276 0.139969 0.162386 0.167255 0.172014 0.184733 0.185191 0.199528 0.202754 0.206096 0.219514 0.224536 0.230865 0.233160 0.243592 0.251014 0.267333 0.281418 0.288314 0.296215 0.302049 0.305093 0.308775 0.321272 0.332443 0.338271 0.340551 0.343207 0.355227 0.366803 0.369762 0.375668 0.380848 0.394531 0.401857 0.404837 0.417048 0.418783 0.429419 0.439754 0.447787 0.469778 0.471933 0.479956 0.486843 0.514532 0.523509 0.539529 0.549834 0.565468 0.574907 0.583109 0.621441 0.627301 0.638344 0.652859 0.669019 0.673113 0.706441 0.710939 0.730720 0.746813 0.763676 0.770089 0.776819 0.795687 0.807745 0.815724 0.822936 0.828606 0.844289 0.858024 0.876331 0.886694 0.899839 0.902545 0.912308 0.918347 0.948209 0.954997 0.982568 0.993270 0.994544 1.015727 1.035111 1.055469 1.068166 1.082490 1.097878 1.108769 1.121838 1.151309 1.158810 1.187194 1.224218 1.241253 1.258146 1.295691 1.394856 1.410371 1.420348 1.476033 1.529891 1.631818 1.671300 1.746183 1.758334 22.322473 22.392340 22.410848 22.486901 22.489757 22.534314 22.562421 22.579800 22.616306 22.689917 31.418613 31.460156 31.491072 31.532757 31.555003 41.452312 41.481536 41.508723 41.593507 29.117379 29.118950 29.118052 29.117149 22.044181 22.044891 22.046320 22.046813 22.045389 15.960774 15.959650 15.954198 15.959113 15.957575 15.957308 15.958872 15.955180 15.955304 15.952459 2.212791 1.931443 2.554068 2.514408 1.962587 2.527691 2.016426 2.052672 2.090331 1.735633 1.756171 1.846162 1.761731 1.675232 1.796982 1.613625 1.640550 1.614846 1.456941 1.551080 1.270058 1.717171 1.665728 1.473033 1.588061 1.495613 1.654249 1.625420 1.337054 1.449558 1.425880 1.548638 1.510987 1.346485 1.346679 1.444591 1.914617 1.755598 2.436712 2.159140 2.124611 1.548773 2.295575 2.152323 1.936299 2.295578 1.962310 2.007205 1.810813 1.786053 2.401450 2.054257 1.922094 1.905219 1.948169 1.441422 1.563451 1.857823 1.435297 1.581979 1.496561 1.674609 1.559091 2.193100 1.556738 2.123058 1.742068 1.832248 1.619945 1.805500 1.852213 1.990961 1.771731 1.971507 1.582851 1.672730 1.644221 1.886709 1.814222 2.149087 1.885242 1.735060 1.701658 1.657776 1.706990 1.789815 1.354100 1.522488 1.638025 1.932420 1.627853 2.028989 1.685834 1.434473 2.068466 2.063492 1.607021 2.047012 2.195778 1.706328 2.023113 2.547719 1.765097 2.162214 1.694267 1.999914 1.953566 2.276352 2.435936 1.984755 2.077740 2.580411 2.058115 2.656237 1.992468 2.114008 2.182670 1.935928 3.240255 3.033667 2.086374 2.505631 2.661500 2.517961 2.128133 2.352780 2.214616 2.181012 2.246987 2.407337 2.396050 2.480459 2.563454 2.736140 2.633429 2.577099 2.607269 2.736335 2.934980 3.017175 2.601271 2.714323 2.638531 2.878710 2.850302 2.674146 2.854832 2.878920 3.008675 2.690895 2.955378 2.874075 2.866126 2.726395 2.773956 2.812951 2.815341 2.892509 2.866529 2.661345 2.786015 2.798908 2.934470 2.838225 2.779305 2.786079 3.044548 2.980072 3.494790 3.434337 3.709983 3.853694 3.986810 4.283337 4.797940 4.786513 5.191891 5.170930 57.404574 57.412423 57.404738 57.407120 57.398564 57.400851 57.397856 57.391731 57.372199 57.395159 80.072425 80.074328 80.070881 80.071879 80.068494 105.851000 105.849111 105.843121 105.842806 9.581343780939D+02 PT5502.300S 2017-10-11T18:07:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.251261 -0.416756 -0.423643 -0.153141 -0.237308 -0.432801 -0.026196 -0.044186 -0.600479 -0.073747 -0.529523 -0.124684 -0.140393 -0.366017 0.321955 -0.213798 -0.145855 0.023125 0.106054 0.268336 0.250798 0.261915 0.295351 0.258922 0.216150 0.245515 0.289483 0.337923 0.325821 0.347378 0.335923 0.295137 0.00000 -14.08465 -14.04079 -14.00183 -13.98354 -10.04153 -10.03861 -10.00424 -9.99297 -9.98985 -9.98658 -9.97659 -9.96646 -9.95277 -9.93368 -1.00575 -0.97186 -0.95830 -0.95778 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0.83018 0.89588 0.77881 0.91583 1.10197 0.87113 -0.03463 0.26999 0.23568 1.15966 0.83045 0.87809 0.71374 1.10395 0.90411 0.95013 0.29626 -0.08344 0.30190 1.15904 0.83140 0.81766 0.73031 1.00933 0.97372 1.17688 0.24813 0.18706 0.49398 1.17449 0.81408 0.74850 0.56798 0.73222 0.82308 0.95860 0.02833 0.09835 0.14797 1.17427 0.81417 0.72551 0.64917 0.88526 0.92337 0.87104 0.12024 0.23106 0.13630 1.17446 0.81403 0.74524 0.55380 0.81700 0.80017 0.92625 0.05424 0.01593 0.21851 1.17452 0.81390 0.75248 0.56359 0.87251 0.90330 0.75670 0.19180 0.04385 0.08430 1.17440 0.81422 0.74348 0.62315 0.87499 0.92555 0.78944 0.16084 0.16204 0.09110 1.17422 0.81415 0.76077 0.18508 0.84892 0.88667 0.87084 -0.04259 -0.00878 0.15959 1.17441 0.81418 0.77766 0.44236 0.93560 0.78001 0.85441 0.11925 0.11293 0.20924 1.17426 0.81402 0.75268 0.44265 0.91309 0.83651 0.87226 -0.01194 0.13705 0.20911 1.17451 0.81404 0.78852 0.26900 0.88491 0.84203 0.77059 0.19390 0.06191 0.18395 1.17443 0.81441 0.78275 0.16510 0.82230 0.89193 0.81514 0.20111 0.01255 0.15479 0.51667 0.21100 0.50971 0.23626 0.50874 0.23460 0.51264 0.20158 0.51450 0.21285 0.51230 0.26391 0.51593 0.24213 0.50860 0.20378 0.48612 0.16194 0.49302 0.18645 0.48750 0.16406 0.48257 0.15927 0.49403 0.19970 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.258299 -0.426870 -0.430373 -0.208259 -0.223087 -0.439854 -0.024722 -0.054849 -0.627512 -0.093608 -0.530391 -0.119633 -0.156969 -0.359219 0.351130 -0.220042 -0.139698 0.016637 0.165489 0.272324 0.254025 0.256664 0.285772 0.272652 0.223792 0.241936 0.287622 0.351939 0.320524 0.348444 0.358159 0.306278 0.00000 -3.07053826e+00 3.42119425e+00 -1.07751407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8045 8.6958 -0.2739 11.6877 -128.8426 -111.3291 -113.8539 38.2594 -9.5243 0.4360 -10.8341 6.6794 4.1547 38.2594 -9.5243 0.4360 -118.6012 56.7491 4.8521 13.4591 30.5293 -10.3609 28.9006 19.2557 -20.8712 -21.8778 -5307.1097 -1465.2499 -676.9913 880.0951 -94.2964 453.1367 85.8242 -91.0557 88.9040 -1174.0104 -968.0111 -322.9417 39.8101 -114.5769 29.8793 0 -962.3057992 9.837E-9 1.128E-5 -8.0548518,4.9659604,3.0888914,28.4449432,-7.0811021,0.3241874 C01 [X(C10H13N5O4)] -3.0705383 3.4211942 -0.1077514 @ 0.000005918 0.000014885 -0.000004837 0.000005709 -0.000001282 0.000019817 -0.000018750 0.000027916 -0.000001260 -0.000022303 0.000011375 -0.000012525 -0.000007540 -0.000012986 -0.000004674 -0.000000979 0.000006892 -0.000008507 0.000013906 -0.000005052 -0.000017764 0.000001223 -0.000004167 0.000006999 0.000010509 -0.000004647 0.000007333 -0.000007110 -0.000007990 0.000008969 -0.000019762 0.000011531 0.000009601 0.000011970 0.000016819 -0.000010995 -0.000001058 -0.000017450 -0.000004135 0.000004593 0.000006565 -0.000002842 0.000010022 -0.000021787 0.000009535 -0.000005436 0.000003997 -0.000016942 -0.000033878 -0.000011824 0.000014173 0.000035637 -0.000024003 -0.000013013 0.000002639 -0.000009866 -0.000000604 -0.000000427 -0.000013043 0.000005694 0.000003921 0.000002855 0.000003587 0.000004804 -0.000001286 0.000005499 0.000004652 0.000013528 0.000008207 0.000001648 0.000003630 -0.000002436 -0.000005956 0.000004269 -0.000011730 -0.000001430 0.000000868 -0.000005909 -0.000001168 -0.000008498 -0.000010111 -0.000000470 -0.000002249 0.000004590 0.000003271 0.000008215 0.000013763 0.000007081 0.000004938 -0.000015255 0.000005691 0.000003407 0.000008684 -0.000006927 0.000004440 0.000017088 254.13809999999984 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000187790 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30050.inp" -scrdir="/scratch/" chk=000187790-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187790 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000390 0.000082 0.144233 0.030558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.9913619598 216 508 216 70 70 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 32 32 32 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 0 254.13809999999984 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040156 0.000000 3.803075 4.187865 0.000000 6.998079 9.177292 8.317807 0.000000 2.406463 4.627715 4.820448 4.688992 0.000000 4.583010 5.676967 6.313693 4.171639 2.519029 0.000000 4.167768 6.809313 5.974341 3.115251 2.292002 3.627618 0.000000 6.519245 8.029947 7.913583 2.351818 4.142890 2.424564 3.809879 0.000000 6.913269 7.530288 8.247939 4.691293 4.880255 2.372463 5.534551 2.339875 0.000000 1.469177 3.225430 4.443304 6.135444 1.485993 3.199044 3.715491 5.302013 5.495550 0.000000 2.430134 2.506021 3.990016 6.770068 2.538755 3.240785 4.755087 5.544140 5.226755 1.560194 0.000000 2.377059 1.466422 3.061096 8.014717 3.615109 4.760881 5.693795 6.983838 6.721660 2.460202 1.555827 0.000000 1.500726 2.489890 2.468571 7.730881 3.310195 5.171597 5.034138 7.152845 7.378694 2.403652 2.417856 1.539240 0.000000 2.520161 3.843860 1.467908 7.225617 3.481784 5.304493 4.654928 6.917664 7.439275 3.203613 3.170616 2.590931 1.544538 0.000000 3.754712 5.554829 5.696843 3.678475 1.392471 1.391503 2.298148 2.766779 3.619880 2.588288 3.161888 4.515311 4.503029 4.503294 0.000000 2.848315 5.612842 5.073426 4.360491 1.422763 3.607958 1.337043 4.565615 5.842257 2.594901 3.797639 4.571323 3.809338 3.654820 2.237213 0.000000 4.596257 6.787725 6.320109 2.433530 2.255848 2.458361 1.409113 2.440529 4.148556 3.707219 4.452483 5.670541 5.385095 5.100001 1.406178 2.188051 0.000000 6.040605 8.034214 7.499559 1.258153 3.658847 2.914613 2.617374 1.441028 3.690416 5.045544 5.596136 6.908708 6.762861 6.393249 2.503418 3.639791 1.477497 0.000000 5.943309 7.050386 7.420547 3.559993 3.724361 1.418677 4.154844 1.319446 1.384777 4.593256 4.607156 6.107770 6.511873 6.475987 2.373568 4.539546 2.764245 2.429274 0.000000 2.067318 3.476423 5.458054 6.474896 2.116878 3.439297 4.185734 5.554788 5.601811 1.105762 2.241868 3.147206 3.226104 4.232171 3.001223 3.138115 4.117974 5.380044 4.793749 0.000000 3.104951 3.396381 3.819068 6.199195 2.558833 2.819308 4.497677 4.933964 4.676654 2.206594 1.103782 2.193169 2.908834 3.118902 2.832611 3.767755 4.038780 5.041951 4.046120 3.043987 0.000000 3.249701 2.566532 4.942166 7.244063 3.254332 3.319037 5.499959 5.731678 4.988482 2.235098 1.102601 2.184539 3.340800 4.238870 3.623581 4.617832 5.011033 6.014463 4.625154 2.438099 1.801284 0.000000 3.352280 2.048066 2.681955 8.445006 4.359287 5.221875 6.310860 7.351978 6.978516 3.406081 2.230014 1.099491 2.205835 2.745190 5.096910 5.291248 6.215201 7.353901 6.465933 4.168939 2.430250 2.752435 0.000000 2.086381 2.587182 2.754879 8.715672 4.272066 6.226286 5.890032 8.222066 8.441059 3.280669 3.363955 2.195864 1.103974 2.192471 5.533928 4.618379 6.372500 7.783769 7.584801 3.904489 3.959492 4.144890 2.744314 0.000000 2.737957 4.653370 2.148738 7.182126 3.714389 5.829308 4.427252 7.223809 8.038991 3.658570 4.017573 3.529748 2.182324 1.107724 4.816647 3.457614 5.161282 6.490795 6.951018 4.612630 4.011844 5.100267 3.811054 2.539064 0.000000 2.832279 4.239245 2.052322 6.313757 2.937597 4.462172 4.018772 5.935987 6.506142 3.010945 2.880823 2.815579 2.202795 1.102233 3.706410 3.218332 4.269035 5.464092 5.533300 4.113110 2.488517 3.960151 2.911090 3.115518 1.789294 0.000000 2.558742 5.554595 4.873662 5.282452 2.189378 4.601864 2.167929 5.647349 6.887435 2.875415 4.170419 4.610891 3.545376 3.431249 3.268288 1.085155 3.248496 4.671459 5.606304 3.389881 4.308810 5.056203 5.375414 4.143892 2.973046 3.315323 0.000000 2.676165 0.992971 4.687968 9.109033 4.458927 5.726671 6.610218 8.067075 7.689542 2.986525 2.750806 2.019547 2.579820 4.093916 5.491808 5.360562 6.685546 7.988587 7.132464 2.995133 3.786326 2.803874 2.874665 2.558854 4.726054 4.539995 5.215456 0.000000 4.459965 5.023069 6.218316 5.190653 2.837939 1.020228 4.420507 3.338388 2.587598 3.017382 2.725938 4.268725 4.949132 5.303945 2.123549 4.142109 3.388856 3.934190 2.142447 3.157886 2.459497 2.521177 4.717571 5.965528 5.967887 4.562976 5.023822 5.121310 0.000000 4.138715 4.459011 0.990006 9.098995 5.498727 7.179744 6.597509 8.803518 9.180634 5.026006 4.698379 3.572402 2.790726 2.030078 6.493341 5.630513 7.082580 8.317758 8.327193 5.971353 4.680214 5.624729 3.258936 2.680177 2.353162 2.875541 5.255838 4.889108 7.069852 0.000000 7.860197 8.540490 9.092712 4.728416 5.738935 3.283144 6.108565 2.495261 1.017184 6.457861 6.222253 7.706561 8.330722 8.305548 4.412956 6.581056 4.699672 3.935769 2.044992 6.563434 5.623661 6.001724 7.927347 9.403925 8.868893 7.331399 7.650473 8.705737 3.597125 10.039696 0.000000 6.862009 7.071448 8.168143 5.622984 5.080689 2.606603 6.105887 3.280084 1.016140 5.424481 4.941718 6.394992 7.240430 7.442499 3.983933 6.213273 4.778429 4.548701 2.128575 5.479502 4.471396 4.520487 6.609589 8.269033 8.147576 6.573818 7.204776 7.280727 2.407141 9.091188 1.759788 0.000000 C10H13N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:3.3,7.3,8.3,9.3,10.3,12.2,14.2,18.1/rA:32OOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6712193 0.2177951 0.1893063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8779 LenP2D= 28808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -961.906812608450 -960.748625133623 1.158187474826 -961.800471892002 -1.051846758378 -962.260777890998 -0.460305998996 -962.282099750800 -0.021321859801 -962.302537822758 -0.020438071958 -962.305122712847 -0.002584890089 -962.305669582837 -0.000546869990 -962.305709213613 -0.000039630776 -962.305713064142 -0.000003850530 -962.305790116816 -0.000077052674 -962.305788882384 0.000001234433 -962.305790662951 -0.000001780567 -962.305790661477 0.000000001474 -962.305790713559 -0.000000052082 -962.305790721851 -0.000000008292 -962.305790722248 -0.000000000397 -962.305790722256 -0.000000000008 -962.305790722260 -0.000000000005 -962.305790722 19 9.581344888410e+02 -5.203516713799e+03 1.806085072276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 3.20D+02 1.20D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.42D+02 2.76D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 6.11D-01 6.81D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 5.98D-04 1.88D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.01D-07 3.01D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.23D-11 2.36D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 1.82D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.609 2.287 166.869 -14.133 6.400 98.953 335.414 44.017 347.272 -40.421 14.292 169.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2232.400S 2017-10-11T18:16:33.000+02:00 -18.81840 -18.79213 -18.79202 -18.71349 -14.08634 -14.08465 -14.04078 -14.00183 -13.98353 -10.04154 -10.03860 -10.00423 -9.99297 -9.98985 -9.98658 -9.97659 -9.96646 -9.95276 -9.93368 -1.00575 -0.97186 -0.95831 -0.95778 -0.93793 -0.91745 -0.86033 -0.83460 -0.81123 -0.75256 -0.73306 -0.70466 -0.65287 -0.61432 -0.61122 -0.59998 -0.58779 -0.57206 -0.53665 -0.52857 -0.51613 -0.49939 -0.48249 -0.47654 -0.46976 -0.45828 -0.44878 -0.44112 -0.42538 -0.42403 -0.41452 -0.40097 -0.39813 -0.38470 -0.36885 -0.35863 -0.33708 -0.33336 -0.33122 -0.31656 -0.30362 -0.29656 -0.28213 -0.26051 -0.25315 -0.24396 -0.22516 -0.21867 -0.21772 -0.19850 -0.17963 -0.05069 -0.03854 -0.01671 -0.01053 -0.00640 0.01199 0.02250 0.03896 0.04998 0.05847 0.06002 0.07859 0.08158 0.08941 0.09691 0.09938 0.10775 0.11547 0.11889 0.12764 0.13728 0.13997 0.16240 0.16725 0.17201 0.18475 0.18521 0.19954 0.20277 0.20611 0.21951 0.22458 0.23091 0.23315 0.24377 0.25107 0.26732 0.28148 0.28836 0.29624 0.30212 0.30511 0.30880 0.32126 0.33244 0.33826 0.34053 0.34327 0.35525 0.36683 0.36977 0.37568 0.38086 0.39451 0.40188 0.40487 0.41705 0.41878 0.42941 0.43976 0.44778 0.46979 0.47193 0.47997 0.48688 0.51455 0.52350 0.53953 0.54983 0.56549 0.57490 0.58312 0.62144 0.62728 0.63833 0.65283 0.66903 0.67313 0.70647 0.71097 0.73074 0.74681 0.76368 0.77010 0.77680 0.79570 0.80773 0.81572 0.82295 0.82863 0.84427 0.85801 0.87633 0.88669 0.89982 0.90256 0.91230 0.91837 0.94820 0.95501 0.98260 0.99328 0.99455 1.01576 1.03513 1.05546 1.06814 1.08248 1.09786 1.10878 1.12190 1.15130 1.15882 1.18719 1.22422 1.24127 1.25814 1.29577 1.39491 1.41040 1.42048 1.47603 1.52992 1.63182 1.67130 1.74617 1.75834 22.32248 22.39234 22.41085 22.48689 22.48976 22.53431 22.56242 22.57980 22.61631 22.68992 31.41862 31.46016 31.49107 31.53277 31.55500 41.45231 41.48153 41.50872 41.59352 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.258358 -0.426860 -0.430398 -0.208242 -0.223048 -0.440176 -0.024672 -0.054979 -0.627597 -0.093768 -0.530224 -0.119553 -0.157066 -0.359048 0.351376 -0.219886 -0.139852 0.016722 0.165819 0.272394 0.253958 0.256625 0.285736 0.272651 0.223738 0.241888 0.287475 0.351932 0.320541 0.348447 0.358154 0.306272 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 O O O O N N N N N C C C C C C C C C C -0.258358 -0.074928 -0.081951 -0.208242 -0.223048 -0.119635 -0.024672 -0.054979 0.036829 0.178626 -0.019642 0.166183 0.115585 0.106578 0.351376 0.067588 -0.139852 0.016722 0.165819 0.00000 3.30107228e+00 3.14912051e+00 -5.75601226e-01 1.95608614e+02 2.28650094e+00 1.66868715e+02 -1.41329955e+01 6.39992677e+00 9.89527933e+01 -7.0865 -5.0031 0.0007 0.0008 0.0009 3.8959 12.1843 34.4344 48.5341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0426 34.3400 48.4725 70.0043 86.6694 107.0600 114.8459 130.9250 179.6904 191.7489 205.2975 232.3607 262.7382 290.3181 303.5286 317.3910 331.8939 372.3703 381.7317 410.4308 437.8048 446.5965 471.7069 495.4367 527.0449 530.2509 610.0112 636.3555 643.1562 647.1192 681.1570 687.0382 715.0232 747.5137 762.8320 789.9635 811.8291 816.8843 868.9681 887.0492 912.7410 934.3434 960.9288 968.6129 980.5393 991.2061 1026.8157 1044.9244 1057.2157 1073.1990 1139.5928 1141.1618 1154.6803 1164.3392 1184.1277 1226.5730 1251.1930 1255.2431 1262.8844 1287.6609 1297.3600 1310.4710 1323.6275 1325.2237 1346.9384 1348.7310 1372.1535 1381.1795 1383.4809 1422.1515 1460.3197 1474.8563 1522.8141 1526.6117 1598.3108 1619.1182 1650.0656 2999.5657 3014.8015 3025.1994 3055.3522 3090.5362 3096.8158 3111.4590 3265.2538 3533.6363 3544.0310 3553.8014 3573.9991 3705.1378 3.0963 7.1617 2.5574 6.2062 3.8090 3.3504 4.5522 3.4668 4.0185 4.5513 4.2787 2.3687 6.3265 1.2625 5.5351 7.9248 5.1234 4.7185 1.1355 5.5884 1.7255 1.8957 5.5859 2.9148 1.1797 7.1835 4.2787 6.3167 5.4722 10.5866 3.9511 7.3879 7.1364 3.9320 3.2319 1.9180 5.0775 3.3590 3.4875 3.2552 2.8846 5.2945 3.0441 2.3613 3.9302 3.9129 4.0262 2.1737 2.4717 1.6508 2.2884 1.7048 2.0268 1.7154 2.2963 1.5924 1.8959 1.5755 1.3543 1.6376 1.9491 1.4323 1.6171 1.7248 1.6663 1.2877 1.2273 5.3296 1.2452 4.5624 1.0916 1.0884 4.3238 5.5889 1.5779 5.6167 4.2287 1.0645 1.0860 1.0612 1.0884 1.1013 1.1041 1.0888 1.0984 1.0659 1.0735 1.0499 1.0667 1.1052 0.0001 0.0050 0.0035 0.0179 0.0169 0.0226 0.0354 0.0350 0.0764 0.0986 0.1062 0.0754 0.2573 0.0627 0.3005 0.4704 0.3325 0.3855 0.0975 0.5547 0.1949 0.2228 0.7323 0.4215 0.1931 1.1900 0.9381 1.5071 1.3337 2.6120 1.0801 2.0546 2.1497 1.2945 1.1081 0.7052 1.9716 1.3206 1.5516 1.5091 1.4159 2.7232 1.6561 1.3053 2.2264 2.2651 2.5011 1.3984 1.6277 1.1202 1.7510 1.3080 1.5922 1.3702 1.8971 1.4116 1.7487 1.4626 1.2726 1.5998 1.9329 1.4493 1.6692 1.7847 1.7811 1.3801 1.3614 5.9902 1.4043 5.4367 1.3716 1.3949 5.9076 7.6742 2.3750 8.6754 6.7836 5.6430 5.8156 5.7221 5.9863 6.1975 6.2384 6.2104 6.9002 7.8417 7.9444 7.8121 8.0282 8.9391 6.7241 8.5389 0.8922 3.5250 7.2445 5.0196 7.4315 9.0277 11.0819 12.6991 7.9581 25.3781 7.9652 137.8827 14.1178 3.0339 0.4601 0.3354 109.4259 9.1448 124.9590 165.4115 8.9837 10.6652 103.2064 2.5575 4.5328 12.5726 2.9414 6.9535 9.7577 14.5893 5.2115 10.6224 27.5574 5.6497 3.7025 19.6143 8.7697 50.8178 12.2402 17.3838 60.9251 83.7365 148.9200 40.3591 58.7010 54.2879 22.5096 36.5189 21.2133 21.1538 64.5624 43.4071 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