Gaussian 09 GINC-KIMIK2123 CBGUSER 000050922 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1823.inp" -scrdir="/scratch/" chk=000050922.chk nprocshared=8 mem=31GB #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 000050922 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 16 18 15 6 8 19 8 13 14 7 15 24 9 10 11 12 17 11 20 12 21 22 23 25 26 27 28 29 30 16 31 32 33 34 35 36 37 1.4126 1.4244 1.2273 1.4101 1.3989 1.0167 1.4155 1.4627 1.4631 1.3952 1.4012 1.0179 1.3949 1.3951 1.3948 1.3949 1.3548 1.3949 1.087 1.3948 1.0864 1.0872 1.081 1.0942 1.0949 1.0959 1.096 1.0948 1.0957 1.5132 1.0958 1.0957 1.0846 1.0864 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 6 6 8 8 8 13 7 7 15 3 3 9 5 5 11 3 3 4 6 6 11 6 6 12 7 7 9 7 7 10 4 4 4 25 25 26 4 4 4 28 28 29 2 2 5 1 1 1 15 15 31 8 8 33 1 1 1 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 8 19 19 13 14 14 15 24 24 9 10 10 11 12 12 4 17 17 11 20 20 12 21 21 9 22 22 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 5 16 16 15 31 32 31 32 32 33 34 34 35 36 37 36 37 37 111.864 129.4338 113.4792 115.0643 123.0555 122.1565 114.3296 128.1532 115.2744 116.5724 120.0113 120.005 119.9837 120.0005 120.0055 119.994 124.0306 116.069 119.8345 119.9992 120.6585 119.3422 120.0084 121.8318 118.1467 120.0143 120.7863 119.1993 120.0004 124.2574 115.7417 110.7173 111.8243 110.2591 109.0158 108.148 106.7286 111.5695 110.2325 111.0671 107.7713 106.9668 109.1075 127.285 120.4967 112.2174 108.8263 110.2387 110.2269 108.7976 108.8174 109.8959 122.521 121.326 116.1517 108.3208 110.4116 110.4205 108.7134 108.7099 110.2067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 16 16 16 8 8 19 19 6 6 19 19 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 15 15 24 24 7 7 24 24 3 3 10 10 3 3 9 9 5 5 12 12 5 5 11 11 3 3 4 4 6 6 20 20 6 6 21 21 2 2 2 5 5 5 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 18 18 18 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 16 16 15 31 32 35 36 37 9 10 9 10 4 17 4 17 3 17 3 17 25 26 27 25 26 27 28 29 30 28 29 30 11 12 11 12 2 16 2 16 11 20 11 20 12 21 12 21 9 22 9 22 10 23 10 23 33 34 33 34 7 22 7 22 7 23 7 23 1 31 32 1 31 32 -179.9974 60.7576 -60.7354 -179.9973 61.0671 -61.0606 163.4526 -16.5075 -33.7549 146.2849 -46.5562 136.4117 150.8743 -26.1578 -18.7097 158.2169 153.0772 -29.9962 98.4373 -23.3461 -141.9217 -73.9354 164.2811 45.7055 -159.0648 81.2335 -39.8197 13.3846 -106.3172 132.6297 -179.9996 -0.0799 -0.0412 179.8784 -0.3366 -179.9932 179.7055 0.0489 -179.9521 -0.0484 0.0081 179.9118 179.9658 -1.3746 0.0057 178.6652 179.9311 -0.0406 0.0114 -179.9602 -179.9173 0.3493 0.0024 -179.731 177.8793 -1.6839 0.7146 -178.8487 -0.0166 179.9554 -179.9216 0.0505 -0.0109 179.7444 -178.7193 1.0361 0.065 120.2059 -120.0732 179.7479 -60.1112 59.6097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8962 LenP2D= 28576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.44D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00186 0.00345 0.00481 0.00946 0.01167 0.01305 0.01369 0.01557 0.01662 0.01772 0.01957 0.02023 0.02064 0.02154 0.02154 0.02157 0.02161 0.02180 0.02215 0.02465 0.02636 0.02709 0.02811 0.03142 0.03854 0.06925 0.07171 0.07317 0.07455 0.07556 0.07683 0.10128 0.10628 0.11593 0.13875 0.14464 0.15225 0.15434 0.15707 0.15910 0.15962 0.15992 0.16001 0.16003 0.16012 0.16035 0.16081 0.16100 0.16114 0.16219 0.16445 0.16524 0.21942 0.22190 0.22905 0.23001 0.23202 0.23414 0.23711 0.24329 0.24967 0.26223 0.27798 0.28163 0.28781 0.32675 0.33718 0.33960 0.34107 0.34201 0.34239 0.34274 0.34310 0.34345 0.34362 0.34456 0.34583 0.35115 0.35151 0.35230 0.35285 0.35498 0.35633 0.36623 0.37712 0.38404 0.39774 0.41650 0.42209 0.42917 0.44296 0.44626 0.44834 0.45651 0.45881 0.46193 0.46480 0.46826 0.47367 0.48805 0.50171 0.54500 0.59020 0.87091 RFO step: Lambda=-6.69808482D-08. 1 2 3 0.00111348 0.00000101 0.00000000 0.00000068 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.76820 2.76298 2.40067 2.67719 2.69420 1.92799 2.66196 2.78517 2.76987 2.68956 2.60386 1.94461 2.69142 2.68744 2.68348 2.68312 2.60007 2.65549 2.07364 2.66127 2.06555 2.07393 2.06371 2.09028 2.07782 2.10204 2.08835 2.10478 2.08564 2.90441 2.09863 2.09821 2.06260 2.06472 2.08033 2.09662 2.09671 1.97762 2.23256 2.02168 1.99166 2.11340 2.06908 2.01049 2.24771 2.05600 1.97947 2.06654 2.15288 2.06374 2.05827 2.15039 2.07452 2.01760 2.09516 2.17041 2.10804 2.08947 2.08568 2.11299 2.08158 2.08862 2.10676 2.09255 2.08387 2.10029 2.07790 2.10497 1.92530 1.92100 1.94409 1.89049 1.89116 1.89051 1.90610 1.97056 1.91490 1.88402 1.89963 1.88726 2.21114 2.09167 1.98038 1.91693 1.93801 1.93811 1.89008 1.88994 1.88938 2.12890 2.10147 2.05255 1.85633 1.94042 1.94056 1.91049 1.91068 1.90465 3.13137 1.04131 -1.06187 3.13528 1.05681 -1.06913 -3.13881 -0.00403 -0.30673 2.82805 -0.87850 2.27048 2.56817 -0.56604 -0.67541 2.45844 2.93095 -0.21838 2.47567 0.39052 -1.70666 -1.11607 3.08196 0.98479 -2.81696 1.37014 -0.73618 0.76270 -1.33339 2.84347 -3.13746 0.00542 0.00213 -3.13818 -0.00109 3.14089 -3.14075 0.00122 3.12897 -0.01077 -0.00617 3.13727 -3.13681 0.00237 -0.00202 3.13717 3.13600 -0.00087 -0.00682 3.13950 3.13895 0.00561 -0.00134 -3.13468 2.92809 -0.23897 -0.20544 2.91069 0.01068 -3.13561 -3.13276 0.00413 0.00576 3.13897 -3.13342 -0.00021 3.12895 -1.03519 1.00987 -0.01299 2.10606 -2.13207 0.00007 -0.00006 0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 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 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 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 0.00003 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 0.00000 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 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00008 0.00007 0.00003 -0.00004 -0.00001 0.00007 -0.00001 0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00022 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-0.00079 2.76842 2.76284 2.40082 2.67725 2.69418 1.92797 2.66197 2.78513 2.76988 2.68950 2.60385 1.94469 2.69139 2.68745 2.68346 2.68313 2.60006 2.65551 2.07364 2.66125 2.06555 2.07391 2.06371 2.09029 2.07782 2.10203 2.08835 2.10476 2.08564 2.90436 2.09863 2.09815 2.06260 2.06472 2.08034 2.09663 2.09671 1.97766 2.23242 2.02172 1.99180 2.11342 2.06923 2.01060 2.24776 2.05611 1.97931 2.06657 2.15286 2.06374 2.05835 2.15032 2.07452 2.01751 2.09526 2.17040 2.10804 2.08947 2.08568 2.11298 2.08157 2.08862 2.10675 2.09251 2.08391 2.10029 2.07792 2.10495 1.92531 1.92099 1.94407 1.89054 1.89114 1.89050 1.90610 1.97055 1.91489 1.88404 1.89963 1.88725 2.21123 2.09149 1.98046 1.91683 1.93789 1.93809 1.89014 1.89012 1.88939 2.12892 2.10148 2.05253 1.85632 1.94044 1.94056 1.91049 1.91073 1.90461 3.12979 1.03979 -1.06330 3.13539 1.05692 -1.06897 -3.13959 -0.00480 -0.30732 2.82747 -0.87909 2.26983 2.56741 -0.56686 -0.67474 2.45917 2.93091 -0.21836 2.47499 0.38980 -1.70736 -1.11605 3.08193 0.98478 -2.81646 1.37062 -0.73569 0.76255 -1.33355 2.84333 -3.13720 0.00583 0.00116 -3.13900 -0.00174 3.14080 -3.14021 0.00233 3.12895 -0.01095 -0.00618 3.13710 -3.13668 0.00245 -0.00188 3.13724 3.13630 -0.00072 -0.00666 3.13951 3.13877 0.00532 -0.00138 -3.13482 2.92811 -0.23891 -0.20549 2.91068 0.01055 -3.13560 -3.13273 0.00431 0.00565 3.13897 -3.13347 -0.00015 3.12872 -1.03559 1.00961 -0.01375 2.10513 -2.13286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.003891 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 16 18 15 6 8 19 8 13 14 7 15 24 9 10 11 12 17 11 20 12 21 22 23 25 26 27 28 29 30 16 31 32 33 34 35 36 37 1.4649 1.4621 1.2704 1.4167 1.4257 1.0202 1.4086 1.4739 1.4658 1.4233 1.3779 1.029 1.4242 1.4221 1.42 1.4198 1.3759 1.4052 1.0973 1.4083 1.093 1.0975 1.0921 1.1061 1.0995 1.1123 1.1051 1.1138 1.1037 1.5369 1.1105 1.1103 1.0915 1.0926 1.1009 1.1095 1.1095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 6 6 8 8 8 13 7 7 15 3 3 9 5 5 11 3 3 4 6 6 11 6 6 12 7 7 9 7 7 10 4 4 4 25 25 26 4 4 4 28 28 29 2 2 5 1 1 1 15 15 31 8 8 33 1 1 1 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 18 8 19 19 13 14 14 15 24 24 9 10 10 11 12 12 4 17 17 11 20 20 12 21 21 9 22 22 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 5 16 16 15 31 32 31 32 32 33 34 34 35 36 37 36 37 37 113.309 127.9164 115.8335 114.1138 121.0887 118.5498 115.1925 128.7844 117.7999 113.4155 118.4043 123.3512 118.2434 117.9303 123.2085 118.8612 115.5998 120.0435 124.3552 120.7815 119.7178 119.5006 121.0652 119.2656 119.669 120.7083 119.8943 119.3969 120.3376 119.0548 120.6059 110.3115 110.0655 111.3879 108.3174 108.3553 108.318 109.2115 112.9049 109.7157 107.9466 108.8408 108.132 126.689 119.8437 113.4673 109.832 111.0399 111.0453 108.2937 108.2856 108.2534 121.9769 120.4056 117.6022 106.3598 111.178 111.1859 109.4633 109.4741 109.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 16 16 16 8 8 19 19 6 6 19 19 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 15 15 24 24 7 7 24 24 3 3 10 10 3 3 9 9 5 5 12 12 5 5 11 11 3 3 4 4 6 6 20 20 6 6 21 21 2 2 2 5 5 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 16 16 16 18 18 18 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 16 15 31 32 35 36 37 9 10 9 10 4 17 4 17 3 17 3 17 25 26 27 25 26 27 28 29 30 28 29 30 11 12 11 12 2 16 2 16 11 20 11 20 12 21 12 21 9 22 9 22 10 23 10 23 33 34 33 34 7 22 7 22 7 23 7 23 1 31 32 1 31 179.4144 59.6627 -60.8405 179.6385 60.5508 -61.2565 -179.8408 -0.2308 -17.5743 162.0356 -50.3343 130.0887 147.1451 -32.4319 -38.6981 140.8584 167.9312 -12.5123 141.8453 22.3749 -97.7843 -63.9464 176.5833 56.4241 -161.3997 78.5034 -42.1803 43.6995 -76.3974 162.9189 -179.7635 0.3103 0.1219 -179.8043 -0.0622 179.9595 -179.9518 0.0699 179.2766 -0.6173 -0.3535 179.7525 -179.7262 0.1361 -0.1157 179.7466 179.6796 -0.0496 -0.3909 179.8799 179.8486 0.3216 -0.0769 -179.6039 167.767 -13.6919 -11.7709 166.7701 0.6121 -179.6573 -179.4938 0.2368 0.3301 179.8497 -179.5317 -0.0121 179.2755 -59.3118 57.8612 -0.7445 120.6682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606931 0.000000 8.914958 6.564839 0.000000 9.599133 7.083070 2.485346 0.000000 3.630920 2.356525 5.595351 6.787819 0.000000 7.541076 5.266291 1.410140 3.214565 4.185211 0.000000 4.883977 3.009024 4.200156 5.501800 1.395196 2.790016 0.000000 9.649103 7.158598 1.398916 1.415499 6.573098 2.539978 5.202014 0.000000 7.285147 5.347356 2.429411 4.454114 3.690844 1.394929 2.416089 3.755935 0.000000 6.644513 4.186876 2.429486 3.285902 3.690805 1.395105 2.415962 3.016976 2.416041 0.000000 6.047043 4.387967 3.705044 5.459390 2.416199 2.416030 1.394784 4.940650 1.394874 2.789557 0.000000 5.257830 2.862145 3.705174 4.556879 2.416327 2.416271 1.394861 4.405256 2.789826 1.394847 2.415830 0.000000 9.076843 6.698391 3.021929 1.462731 6.326867 3.320039 5.145116 2.530202 4.306946 3.349782 5.125630 4.352713 0.000000 10.220584 7.652457 3.781778 1.463053 7.753722 4.466621 6.545149 2.519646 5.787011 4.225804 6.703034 5.413071 2.458342 0.000000 2.380097 1.227291 6.554332 7.411552 1.401225 5.169710 2.515044 7.356108 4.928097 4.354506 3.753159 2.960271 6.948000 8.178480 0.000000 1.412602 2.383494 7.945781 8.882088 2.420075 6.542051 3.778753 8.816657 6.109376 5.831636 4.802662 4.444141 8.342422 9.670628 1.513217 0.000000 10.702989 8.192630 2.336259 2.397319 7.652719 3.597110 6.281752 1.354777 4.734770 4.089398 5.973011 5.475643 3.727835 2.936055 8.425595 9.890231 0.000000 1.424427 4.029995 10.224970 10.978864 4.766471 8.833203 6.104368 11.013796 8.457263 8.008634 7.151598 6.615139 10.407669 11.627088 3.673881 2.350128 12.074253 0.000000 9.510121 7.256997 1.016672 3.314424 6.072817 2.040710 4.698905 2.048319 2.601977 3.243114 3.965742 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0.53556 0.92388 0.91776 0.81178 0.13416 0.16089 0.23296 1.17430 0.81397 0.74937 0.53544 0.93254 0.91672 0.79945 0.08368 0.15315 0.23829 1.17429 0.81409 0.74544 0.53480 0.92852 0.90611 0.81767 0.15194 0.13195 0.24897 1.17430 0.81401 0.75041 0.55072 0.93280 0.93200 0.78656 0.03910 0.16074 0.22037 1.17423 0.81438 0.73349 0.70314 0.91905 0.96577 0.81681 0.17521 0.25172 0.11608 1.17423 0.81439 0.73522 0.69973 0.93645 0.81625 0.94812 0.19862 0.11440 0.21854 1.17445 0.81408 0.78830 0.22188 0.90727 0.84085 0.76766 0.08612 0.08262 0.14527 1.17426 0.81411 0.74183 0.63417 0.87352 0.82781 0.95213 0.09571 0.11216 0.17744 1.17422 0.81440 0.73156 0.57777 0.89164 0.90884 0.88828 0.21736 0.34368 0.26082 1.17430 0.81432 0.75111 0.64407 0.73633 0.97014 0.95887 0.06112 0.21366 0.18305 0.49971 0.20539 0.51910 0.24110 0.51821 0.21590 0.52039 0.25510 0.51078 0.17920 0.50182 0.20211 0.51845 0.24387 0.51445 0.23514 0.51772 0.25510 0.51574 0.25351 0.51744 0.24997 0.51362 0.24212 0.51781 0.27354 0.51779 0.27290 0.51654 0.25880 0.51603 0.26537 0.51676 0.23870 0.51988 0.28079 0.51989 0.28111 1.6214 3.6845 -2.7874 4.8964 -90.5371 -99.4523 -110.3064 19.4270 -4.4395 1.0580 9.5615 0.6463 -10.2078 19.4270 -4.4395 1.0580 223.6397 29.3667 -3.9460 -38.2940 29.9894 -33.7523 6.9587 1.3795 -6.0160 -3.0121 -7950.5975 -1045.9067 -421.1686 169.1215 -62.4461 -17.1094 -16.2408 46.2788 5.4273 -1595.7471 -1583.7840 -252.5228 48.6980 -8.9853 -8.8934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641123 0.000000 8.168231 6.742580 0.000000 9.363822 7.120862 2.398427 0.000000 2.585215 2.367315 5.696357 6.800767 0.000000 6.771999 5.405688 1.416710 3.080439 4.281474 0.000000 3.964045 3.029792 4.275133 5.458242 1.423253 2.859296 0.000000 9.258897 7.368121 1.425709 1.408648 6.709205 2.553842 5.298134 0.000000 5.976348 5.426297 2.440316 4.420500 3.734087 1.424236 2.455442 3.804659 0.000000 6.361604 4.318063 2.498963 3.113489 3.776502 1.422132 2.453394 3.075320 2.442921 0.000000 4.572660 4.426586 3.735799 5.434259 2.436282 2.459995 1.420034 5.006756 1.405225 2.816739 0.000000 5.064835 2.963478 3.779159 4.438032 2.501028 2.464270 1.419845 4.481837 2.823215 1.408284 2.445176 0.000000 9.092659 7.036136 2.910900 1.473851 6.635119 3.317688 5.370535 2.510101 4.420920 3.385299 5.323585 4.498918 0.000000 10.491706 7.903127 3.738342 1.465752 7.925197 4.430294 6.641104 2.471089 5.817438 4.220020 6.773421 5.464260 2.481890 0.000000 2.456765 1.270378 6.688459 7.451541 1.377905 5.282870 2.526087 7.532869 4.971045 4.470725 3.759554 3.066114 7.295936 8.414581 0.000000 1.464866 2.432971 8.089532 8.959489 2.438757 6.673392 3.827475 9.010070 6.167556 5.969801 4.832791 4.575978 8.739552 9.944365 1.536949 0.000000 10.310743 8.430909 2.426920 2.462693 7.782143 3.645996 6.379743 1.375895 4.776443 4.202000 6.022834 5.583754 3.713065 2.901589 8.609393 10.078522 0.000000 1.462105 4.859771 9.587400 10.819176 4.047077 8.202003 5.417456 10.705215 7.337025 7.823294 5.933234 6.523778 10.513406 11.949466 3.788707 2.445108 11.746290 0.000000 8.527430 7.464197 1.020247 3.236791 6.172371 2.075488 4.784865 2.064481 2.581607 3.363918 3.975359 4.528020 3.697787 4.506409 7.278229 8.602962 2.611779 9.902085 0.000000 6.620787 6.460709 2.658365 4.883623 4.602860 2.186793 3.444947 4.082643 1.097324 3.441149 2.167355 3.920501 4.859957 6.307573 5.908576 6.993258 4.895255 7.898887 2.373917 0.000000 7.233215 4.747225 2.744982 2.508136 4.664517 2.176469 3.441132 2.771914 3.434444 1.093043 3.909765 2.168385 3.036992 3.347990 5.149633 6.682891 3.834804 8.691879 3.722358 4.346865 0.000000 4.201853 4.932833 4.605684 6.443937 2.651383 3.448940 2.185044 5.949501 2.166357 3.914186 1.097474 3.442787 6.260373 7.815341 4.026818 4.790611 6.910504 5.427385 4.667769 2.484290 5.007207 0.000000 5.092615 2.242136 4.671942 4.911195 2.739905 3.455038 2.171319 5.158317 3.915246 2.177591 3.432058 1.092068 4.987112 5.718833 2.774773 4.303014 6.227041 6.507353 5.493264 5.012511 2.505352 4.342187 0.000000 1.984464 3.214772 6.204018 7.535706 1.029042 4.821825 2.109669 7.340658 3.993249 4.562652 2.591307 3.404311 7.316348 8.737350 2.021015 2.443648 8.388674 3.383382 6.544132 4.677420 5.527686 2.357355 3.756737 0.000000 8.793965 6.482302 3.689886 2.127806 6.393187 3.740478 5.259419 3.344029 4.824444 3.401938 5.479704 4.277121 1.106127 2.790273 6.871216 8.303044 4.562637 10.198720 4.576326 5.435773 2.954210 6.442949 4.552606 7.150264 0.000000 8.399995 6.736970 2.449722 2.119718 6.003267 2.699531 4.728958 2.620345 3.564267 3.073411 4.488447 4.107747 1.099532 3.418518 6.811928 8.197576 3.922600 9.800119 3.134545 3.925729 3.099558 5.346843 4.778084 6.578810 1.788004 0.000000 10.071556 8.089802 3.652277 2.145995 7.661375 4.278361 6.408498 3.108415 5.292455 4.483943 6.263987 5.595422 1.112349 2.753097 8.338999 9.755813 4.083280 11.472527 4.262938 5.574917 4.124064 7.138398 6.079959 8.300185 1.798824 1.793066 0.000000 10.447311 7.644589 4.463165 2.106111 7.934935 4.902049 6.752794 3.366126 6.275047 4.426985 7.070377 5.496041 2.625053 1.105106 8.272767 9.786260 3.970706 11.887755 5.327176 6.879472 3.479019 8.130972 5.572318 8.802736 2.484968 3.667219 2.895133 0.000000 11.463251 8.974537 4.282756 2.158653 8.898395 5.194432 7.582153 2.948773 6.523087 5.185489 7.586538 6.473560 2.927700 1.113803 9.447428 10.970441 3.081382 12.919669 4.886966 6.870815 4.392152 8.587915 6.787191 9.669356 3.402782 3.869138 2.770498 1.794534 0.000000 10.610162 7.924843 3.954669 2.111399 8.038720 4.615341 6.770545 2.647990 6.029268 4.322353 6.957362 5.546877 3.403757 1.103674 8.483308 10.019821 2.711615 12.068345 4.686777 6.552155 3.380359 8.015350 5.743891 8.875470 3.678673 4.215478 3.806314 1.796418 1.795487 0.000000 2.132427 2.734769 8.668826 9.525704 3.161403 7.266148 4.478765 9.534553 6.824890 6.493873 5.521002 5.105842 9.443139 10.433055 2.160335 1.110546 10.518745 2.726781 9.184019 7.666575 7.137741 5.505749 4.723997 3.215286 9.004790 8.961699 10.494158 10.281036 11.491582 10.401509 0.000000 2.132326 2.725345 8.677497 9.346619 3.170495 7.273156 4.486761 9.543126 6.832945 6.499606 5.531700 5.110449 8.993931 10.288244 2.160067 1.110327 10.682749 2.735860 9.248332 7.674151 7.143558 5.518901 4.727701 3.229061 8.450748 8.488965 9.966319 10.023759 11.305155 10.438917 1.799606 0.000000 11.267135 9.182207 3.424978 2.767245 8.711917 4.626569 7.319467 2.162178 5.818533 5.027538 7.046614 6.413834 4.046222 2.653410 9.462077 10.958416 1.091481 12.713432 3.644965 5.953512 4.482422 7.960762 6.952584 9.366898 4.849089 4.490085 4.213615 3.749191 2.531201 2.380393 11.382581 11.520953 0.000000 10.305674 8.677806 2.671140 3.434102 7.855175 3.822026 6.477750 2.146760 4.740313 4.538722 5.991215 5.839987 4.622408 3.959675 8.755049 10.170207 1.092605 11.708805 2.527114 4.727643 4.350561 6.787502 6.554056 8.380860 5.480443 4.649404 5.042736 5.010305 4.156448 3.640414 10.558840 10.866199 1.868210 0.000000 2.063101 5.689213 9.718056 11.133832 4.473355 8.378944 5.731330 10.923558 7.364016 8.182750 5.990078 6.971326 10.802714 12.342323 4.519858 3.361350 11.940768 1.100865 9.926913 7.783776 9.125478 5.305250 7.110480 3.622440 10.580088 10.006931 11.726773 12.354219 13.269401 12.487863 3.711902 3.714688 12.946321 11.842779 0.000000 2.130913 5.091801 10.150403 11.218955 4.579374 8.758539 5.959915 11.227694 7.952555 8.306727 6.558906 6.981380 10.800791 12.320360 4.147845 2.734537 12.337902 1.109486 10.522380 8.546588 9.129610 6.107037 6.875704 4.020824 10.398989 10.113351 11.726066 12.171275 13.287183 12.502558 3.115141 2.555894 13.274676 12.381984 1.804662 0.000000 2.131047 5.095904 10.125830 11.354576 4.563264 8.736584 5.941064 11.204096 7.928242 8.288849 6.533645 6.966659 11.164879 12.428464 4.144916 2.740150 12.178681 1.109532 10.447230 8.520940 9.112667 6.077971 6.864972 3.998457 10.843473 10.499749 12.165004 12.372894 13.432430 12.457890 2.552021 3.138150 13.137749 12.094362 1.804821 1.807983 0.000000 1.1281084 0.1440527 0.1344543 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8972 LenP2D= 28554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -819.958638726159 -820.079228688448 -0.120589962289 -820.161574617448 -0.082345929000 -819.676098316067 0.485476301382 -820.312107439504 -0.636009123437 -820.346787769999 -0.034680330495 -820.351069319799 -0.004281549800 -820.351297956947 -0.000228637148 -820.351325402446 -0.000027445499 -820.351329676163 -0.000004273717 -820.351338106657 -0.000008430494 -820.351338200811 -0.000000094154 -820.351338353479 -0.000000152668 -820.351338454366 -0.000000100887 -820.351338460141 -0.000000005775 -820.351338460531 -0.000000000390 -820.351338460619 -0.000000000087 -820.351338460596 0.000000000022 -820.351338461 18 8.174186891064e+02 -4.443643270797e+03 1.540665269084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 4160749568 MDV= 3875661065 LenX= 3875661065 LenY= 3875613100 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37910223e-01 1.44960290e+00 -1.09664936e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007615030 -0.023245396 0.009351676 -0.021763047 -0.037093823 0.015550082 0.012211086 0.013602663 -0.020121744 0.023466901 0.006818572 -0.005482698 0.019805097 -0.000877308 -0.001682925 -0.026384642 -0.011427141 0.001137321 0.006952618 -0.010074884 0.002444046 -0.012518362 -0.018778235 0.002011478 0.004567575 0.013129778 -0.003856310 0.009491865 -0.008629111 0.001692240 -0.002803763 0.010940261 -0.001691062 -0.017697286 -0.016749526 0.006512685 -0.000538971 0.005599032 0.001168614 -0.002580716 0.008537779 0.004880428 0.007105480 0.029427974 -0.010911718 0.000146668 0.005999960 -0.002519838 -0.021494152 0.000333398 0.019092682 0.008908048 -0.002463465 0.000118165 -0.006786448 0.001371093 -0.001864232 -0.004139356 0.004202636 -0.002233810 -0.005865107 -0.001988567 0.001436702 0.004286123 0.005228704 -0.002239106 0.011315768 -0.001289180 -0.000150612 0.004288536 0.003082040 -0.001477256 0.010812885 -0.003463171 -0.002932125 0.001833530 0.005581632 0.000919923 -0.004803969 -0.003871173 -0.003831224 0.004060912 -0.000859205 -0.005259674 -0.010359613 -0.003573663 0.001611599 -0.000989280 0.000690475 0.008020039 0.002273207 0.007676809 -0.012078494 0.003560765 0.013565113 0.003585820 -0.006327339 -0.001194377 -0.003438092 0.003770516 0.001077029 0.006746519 0.000463751 -0.005233766 0.001931056 0.007348536 0.009713714 0.004092247 0.005997214 0.004233327 -0.010532404 0.037093823 0.009955351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.393301112458 -820.393376928204 -0.000075815746 -820.393465352273 -0.000088424069 -820.393465313069 0.000000039203 -820.393465611787 -0.000000298718 -820.393465709544 -0.000000097757 -820.393465728235 -0.000000018690 -820.393465729511 -0.000000001276 -820.393465729744 -0.000000000234 -820.393465729784 -0.000000000040 -820.393465729783 0.000000000001 -820.393465730 11 8.163662896459e+02 -4.429485727605e+03 1.534318395320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340124. IVT= 164248 IEndB= 164248 NGot= 4160749568 MDV= 3875661065 LenX= 3875661065 LenY= 3875613100 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785744 -18.729456 -14.030248 -14.015540 -14.011905 -9.998006 -9.962640 -9.958838 -9.953544 -9.941755 -9.939090 -9.918516 -9.915874 -9.904364 -9.901399 -9.891286 -9.890945 -9.862936 -0.958205 -0.936687 -0.881053 -0.853541 -0.829534 -0.759375 -0.697781 -0.676952 -0.671191 -0.651296 -0.637409 -0.606030 -0.591035 -0.567818 -0.557852 -0.512086 -0.501470 -0.483903 -0.474170 -0.453105 -0.448893 -0.438348 -0.425121 -0.419791 -0.406269 -0.392685 -0.389192 -0.386409 -0.376168 -0.370956 -0.364386 -0.355235 -0.353023 -0.348140 -0.344864 -0.339071 -0.336475 -0.332101 -0.317740 -0.298054 -0.291523 -0.288161 -0.256797 -0.227531 -0.219518 -0.216129 -0.199039 -0.164413 -0.153697 -0.038835 -0.031115 0.000095 0.026002 0.029018 0.071281 0.078926 0.087299 0.095778 0.101521 0.101655 0.104091 0.110355 0.120430 0.134369 0.138619 0.139519 0.143627 0.148082 0.154922 0.162841 0.163526 0.170839 0.174267 0.181883 0.185753 0.190207 0.194867 0.203312 0.207284 0.211936 0.219109 0.227853 0.231926 0.238309 0.245411 0.246695 0.252681 0.265217 0.266633 0.279101 0.293770 0.299462 0.304442 0.309680 0.316244 0.322808 0.323226 0.328605 0.331371 0.341873 0.347284 0.353602 0.356465 0.365008 0.371824 0.373516 0.380303 0.395083 0.397941 0.411550 0.419822 0.429493 0.435939 0.439955 0.456546 0.463201 0.466127 0.481710 0.490983 0.516739 0.525814 0.530574 0.537528 0.547806 0.555839 0.582620 0.600643 0.626559 0.631981 0.637111 0.652423 0.661963 0.682706 0.700419 0.729607 0.739214 0.752115 0.770433 0.791281 0.812361 0.820617 0.853582 0.857554 0.864351 0.879755 0.885306 0.901476 0.915612 0.928672 0.935673 0.946569 0.960300 0.970413 0.991555 0.995879 1.006252 1.021554 1.037853 1.046601 1.067269 1.072239 1.088228 1.103383 1.119020 1.135942 1.148531 1.169956 1.199559 1.213465 1.242136 1.256203 1.267142 1.288591 1.299012 1.343353 1.407137 1.429570 1.459594 1.518762 1.568632 1.682530 1.730866 22.308618 22.418512 22.424102 22.504736 22.545385 22.568027 22.584738 22.586684 22.590154 22.640356 22.684774 22.731613 22.791482 31.509418 31.533756 31.571960 41.500151 41.563471 29.118605 29.117662 22.044164 22.045461 22.047758 15.957334 15.959849 15.957483 15.958985 15.956897 15.956774 15.957812 15.957721 15.954809 15.954914 15.954501 15.954062 15.956192 2.415019 2.541504 1.816897 2.124462 1.893263 1.604822 1.660051 1.635919 1.593590 1.515255 1.680919 1.693377 1.493634 1.587655 1.501280 1.553245 1.614977 1.279162 1.417286 1.649658 1.411750 1.080034 1.544476 1.291354 1.060873 1.446973 1.113442 1.285814 1.396786 1.446711 1.292502 1.115773 1.205232 1.251086 1.587960 1.328739 1.217146 1.863670 1.252929 1.495285 1.980740 1.465641 1.485488 1.997765 1.134377 1.811226 2.398149 1.659099 1.479168 1.813254 1.362856 1.737290 1.840161 1.820302 1.362242 1.403535 1.216764 1.300833 1.305448 1.498336 1.586882 1.236857 1.721635 1.169141 1.216348 1.296238 1.358813 1.390622 1.412538 1.417299 1.095510 1.166513 1.270161 1.574680 1.518094 1.685958 1.549933 1.712469 1.354365 1.199612 1.166385 1.069391 1.495022 1.791704 1.439792 1.309532 1.417671 1.886288 1.551387 1.330852 1.647995 1.958389 1.421205 1.417295 1.446645 1.565306 1.719225 1.407776 2.084039 1.697733 2.044672 1.904391 1.827101 1.751926 1.777009 1.910063 1.991925 1.837198 1.833563 1.659984 2.077213 2.271008 1.790542 1.796297 2.141754 1.815821 1.960249 1.727325 2.503222 1.697685 2.908674 2.010597 2.566678 2.615946 2.384246 2.125710 1.964080 2.176896 3.150203 2.473946 2.173150 2.083132 2.735542 2.448954 2.665157 2.206349 2.534934 2.721272 2.491284 2.839769 2.646119 2.738351 2.720112 2.815891 2.804984 2.963859 2.895342 2.830777 2.965689 2.953986 2.906841 2.940484 2.793136 2.874177 2.518445 2.792485 2.504343 2.900063 2.640958 2.767331 2.658939 2.629108 2.557904 2.642533 2.672313 2.895206 2.696752 2.636642 2.597987 2.706378 2.820371 2.734761 2.640444 2.967590 3.086285 2.942483 3.723148 3.631802 3.578305 4.157633 5.059743 5.032486 57.408013 57.401901 57.401269 57.390968 57.391593 57.404041 57.397885 57.400635 57.396036 57.391459 57.396421 57.398314 57.383530 80.072857 80.071984 80.069965 105.846762 105.844969 8.163662896459D+02 PT8474S 2017-05-16T09:58:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.217751 -0.191470 -0.481432 -0.150802 -0.457749 0.482687 0.508285 0.485859 -0.451034 -0.396898 -0.453774 -0.361009 -0.669890 -0.655958 0.171491 -0.403154 -0.808574 -0.506964 0.294900 0.239804 0.265881 0.224507 0.310023 0.296071 0.237682 0.250411 0.227182 0.230755 0.232581 0.244264 0.208645 0.209305 0.224663 0.218598 0.244535 0.199332 0.198998 0.00000 -9.99801 -9.96264 -9.95884 -9.95354 -9.94175 -9.93909 -9.91852 -9.91587 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13234 0.85948 0.93883 0.90071 1.03458 1.17632 1.21249 0.29777 0.37304 0.39862 1.13251 0.85920 0.97172 0.86433 1.28261 1.04867 1.04725 0.41789 0.31184 0.33011 1.15906 0.83119 0.81055 0.76958 0.94528 1.03688 1.14855 0.11786 0.25802 0.42731 1.15915 0.83117 0.81364 0.71431 1.13478 0.93316 1.01340 0.32537 0.07067 0.17509 1.15913 0.83111 0.82416 0.74564 0.97832 1.06596 1.08287 0.13784 0.29014 0.32951 1.17440 0.81408 0.76395 0.33115 0.82169 0.88522 0.86190 -0.07345 0.00262 -0.00887 1.17434 0.81414 0.76029 0.30938 0.80719 0.89473 0.88325 -0.12296 -0.04044 0.02349 1.17445 0.81430 0.77171 0.20633 0.86386 0.82163 0.84759 0.01700 -0.13424 0.12642 1.17432 0.81412 0.74430 0.54772 0.91250 0.86763 0.85096 0.11953 0.20118 0.20652 1.17433 0.81404 0.74820 0.54158 0.93006 0.86373 0.83739 0.04608 0.17035 0.19234 1.17435 0.81409 0.74649 0.55518 0.92468 0.85728 0.84294 0.16236 0.17700 0.19488 1.17436 0.81404 0.75009 0.56863 0.91520 0.86388 0.84374 0.02553 0.19947 0.20513 1.17426 0.81436 0.73219 0.70441 0.93236 0.92178 0.82884 0.20143 0.19994 0.13156 1.17426 0.81438 0.73307 0.70566 0.88415 0.90342 0.89727 0.16717 0.18459 0.17838 1.17451 0.81414 0.78969 0.25553 0.89537 0.80465 0.79254 0.08952 0.12123 0.13261 1.17440 0.81410 0.74733 0.64167 0.91134 0.83063 0.85608 0.12866 0.11483 0.13411 1.17426 0.81439 0.73159 0.58535 0.89040 0.91107 0.86564 0.19427 0.27132 0.33997 1.17438 0.81434 0.74929 0.66064 0.71120 0.95648 0.95911 0.06241 0.19767 0.19943 0.49780 0.20913 0.51574 0.26241 0.51244 0.22135 0.51570 0.26111 0.50619 0.19233 0.48019 0.16090 0.51207 0.26026 0.51017 0.22420 0.51121 0.27227 0.51259 0.26621 0.50990 0.27625 0.50940 0.23926 0.50895 0.26170 0.50902 0.26119 0.51288 0.26181 0.51104 0.26414 0.51331 0.25087 0.51210 0.27561 0.51204 0.27525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.324177 -0.266127 -0.504268 -0.170741 -0.444685 0.427307 0.496590 0.490946 -0.438788 -0.318111 -0.449236 -0.360065 -0.641140 -0.642363 0.130215 -0.353148 -0.778253 -0.484956 0.293065 0.221849 0.266208 0.223190 0.301477 0.358908 0.227669 0.265628 0.216512 0.221203 0.213848 0.251337 0.229357 0.229789 0.225306 0.224826 0.235823 0.212293 0.212712 0.00000 7.11677387e-01 5.29187345e-01 -1.11284898e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8089 1.3451 -2.8286 3.6169 -73.1821 -103.8354 -111.1533 12.9394 -4.2057 -1.5342 22.8748 -7.7784 -15.0964 12.9394 -4.2057 -1.5342 239.4693 24.6979 4.4407 -27.8691 4.4976 -11.2737 -4.7347 16.2278 -14.0344 13.6608 -7309.7305 -935.7556 -560.4738 -8.4887 -147.1169 -303.8599 115.0883 -19.8402 127.5867 -1565.5778 -1593.0162 -241.8132 36.3006 -36.6968 -67.4374 0 -820.3934657 4.549E-9 2.847E-5 17.0068681,-5.7830788,-11.2237893,9.620157,-3.1268713,-1.140673 C01 [X(C13H19N3O2)] 0.7116774 0.5291873 -1.112849 @ 0.000049121 0.000063353 -0.000061346 -0.000008738 -0.000069937 0.000077874 -0.000027131 0.000006627 0.000001989 -0.000017964 -0.000008589 -0.000014738 -0.000051878 0.000027522 0.000072594 0.000016401 0.000006862 -0.000001339 0.000020554 0.000013178 -0.000033341 0.000014079 0.000019284 -0.000011038 -0.000014085 0.000000351 0.000018943 0.000012174 -0.000012444 0.000009374 0.000004484 -0.000011079 -0.000003687 -0.000000950 0.000005745 0.000008792 0.000001227 0.000020743 -0.000000033 -0.000003751 -0.000008249 -0.000001406 0.000027645 0.000069751 -0.000144067 -0.000018291 -0.000104360 0.000102703 0.000007585 -0.000009532 0.000011417 -0.000051560 0.000004739 0.000016647 0.000003840 -0.000006126 -0.000001810 0.000001226 0.000002030 0.000003711 0.000002985 0.000001038 -0.000003183 0.000001593 -0.000000197 0.000010077 -0.000003854 -0.000009159 -0.000005928 0.000021334 -0.000008730 -0.000033951 -0.000002511 -0.000000864 -0.000002651 0.000000427 0.000007546 -0.000002263 0.000000823 0.000005263 -0.000003854 0.000000769 -0.000002809 -0.000002931 0.000004536 -0.000001488 -0.000002190 -0.000002401 -0.000001008 -0.000004797 0.000014246 0.000001233 -0.000007774 0.000002552 0.000011019 -0.000005454 -0.000000662 0.000000659 0.000001886 -0.000001515 -0.000001324 0.000006005 -0.000001126 0.000001882 0.000002288 0.000000307 -0.000006297 -0.000000298 -0.000001488 -0.000006633 0.000003782 230.1579999999999 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000050922 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5102.inp" -scrdir="/scratch/" chk=000050922-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 000050922 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000172 0.000052 0.062148 0.024472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.733921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.4075641388 218 508 218 67 67 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641123 0.000000 8.168230 6.742580 0.000000 9.363822 7.120862 2.398428 0.000000 2.585215 2.367315 5.696357 6.800767 0.000000 6.771998 5.405688 1.416710 3.080440 4.281474 0.000000 3.964045 3.029793 4.275133 5.458243 1.423253 2.859296 0.000000 9.258896 7.368122 1.425709 1.408648 6.709205 2.553842 5.298133 0.000000 5.976348 5.426297 2.440315 4.420500 3.734087 1.424235 2.455442 3.804658 0.000000 6.361603 4.318064 2.498964 3.113489 3.776502 1.422132 2.453394 3.075320 2.442922 0.000000 4.572659 4.426586 3.735799 5.434260 2.436282 2.459994 1.420034 5.006756 1.405226 2.816740 0.000000 5.064834 2.963478 3.779159 4.438032 2.501028 2.464270 1.419845 4.481837 2.823215 1.408284 2.445176 0.000000 9.092659 7.036136 2.910900 1.473850 6.635119 3.317689 5.370535 2.510101 4.420920 3.385299 5.323585 4.498918 0.000000 10.491706 7.903128 3.738342 1.465752 7.925197 4.430295 6.641104 2.471089 5.817438 4.220019 6.773421 5.464260 2.481889 0.000000 2.456765 1.270378 6.688459 7.451542 1.377905 5.282870 2.526087 7.532869 4.971045 4.470725 3.759555 3.066114 7.295936 8.414580 0.000000 1.464866 2.432970 8.089531 8.959489 2.438757 6.673391 3.827474 9.010069 6.167556 5.969800 4.832791 4.575977 8.739552 9.944365 1.536949 0.000000 10.310742 8.430909 2.426920 2.462693 7.782143 3.645996 6.379743 1.375895 4.776443 4.202000 6.022833 5.583754 3.713065 2.901589 8.609392 10.078521 0.000000 1.462105 4.859772 9.587399 10.819176 4.047077 8.202002 5.417456 10.705215 7.337026 7.823294 5.933234 6.523778 10.513406 11.949466 3.788707 2.445108 11.746289 0.000000 8.527429 7.464197 1.020246 3.236792 6.172370 2.075488 4.784865 2.064481 2.581606 3.363918 3.975359 4.528019 3.697787 4.506410 7.278228 8.602961 2.611780 9.902084 0.000000 6.620787 6.460710 2.658365 4.883624 4.602860 2.186793 3.444947 4.082643 1.097324 3.441150 2.167355 3.920501 4.859957 6.307573 5.908576 6.993258 4.895254 7.898887 2.373917 0.000000 7.233214 4.747225 2.744983 2.508136 4.664517 2.176469 3.441132 2.771914 3.434445 1.093043 3.909765 2.168385 3.036992 3.347989 5.149632 6.682891 3.834804 8.691879 3.722358 4.346865 0.000000 4.201852 4.932833 4.605683 6.443937 2.651383 3.448939 2.185043 5.949500 2.166357 3.914185 1.097474 3.442786 6.260372 7.815341 4.026818 4.790611 6.910503 5.427385 4.667768 2.484290 5.007206 0.000000 5.092615 2.242137 4.671942 4.911196 2.739905 3.455038 2.171319 5.158317 3.915246 2.177590 3.432058 1.092068 4.987112 5.718833 2.774773 4.303014 6.227040 6.507353 5.493264 5.012511 2.505352 4.342186 0.000000 1.984464 3.214773 6.204018 7.535706 1.029042 4.821825 2.109669 7.340658 3.993250 4.562653 2.591307 3.404311 7.316349 8.737351 2.021016 2.443648 8.388674 3.383381 6.544132 4.677421 5.527686 2.357355 3.756737 0.000000 8.793965 6.482303 3.689886 2.127806 6.393187 3.740479 5.259419 3.344028 4.824444 3.401938 5.479704 4.277122 1.106127 2.790273 6.871216 8.303044 4.562637 10.198720 4.576326 5.435773 2.954210 6.442948 4.552607 7.150265 0.000000 8.399995 6.736970 2.449722 2.119719 6.003267 2.699531 4.728958 2.620345 3.564266 3.073412 4.488447 4.107747 1.099533 3.418518 6.811929 8.197576 3.922599 9.800119 3.134544 3.925729 3.099558 5.346842 4.778085 6.578811 1.788004 0.000000 10.071556 8.089802 3.652277 2.145995 7.661374 4.278361 6.408497 3.108415 5.292455 4.483943 6.263987 5.595421 1.112349 2.753097 8.338999 9.755812 4.083280 11.472526 4.262938 5.574917 4.124063 7.138397 6.079959 8.300185 1.798823 1.793066 0.000000 10.447310 7.644589 4.463166 2.106111 7.934935 4.902050 6.752793 3.366127 6.275047 4.426985 7.070377 5.496041 2.625053 1.105106 8.272767 9.786259 3.970707 11.887755 5.327176 6.879472 3.479019 8.130971 5.572318 8.802737 2.484968 3.667219 2.895133 0.000000 11.463250 8.974537 4.282756 2.158652 8.898394 5.194432 7.582152 2.948773 6.523086 5.185489 7.586537 6.473560 2.927699 1.113803 9.447427 10.970440 3.081382 12.919668 4.886966 6.870815 4.392151 8.587914 6.787191 9.669356 3.402781 3.869138 2.770498 1.794534 0.000000 10.610162 7.924844 3.954670 2.111399 8.038721 4.615341 6.770546 2.647991 6.029268 4.322354 6.957363 5.546878 3.403756 1.103674 8.483308 10.019821 2.711615 12.068345 4.686777 6.552156 3.380359 8.015350 5.743891 8.875471 3.678673 4.215479 3.806314 1.796419 1.795486 0.000000 2.132426 2.734769 8.668826 9.525704 3.161403 7.266148 4.478765 9.534553 6.824891 6.493873 5.521002 5.105842 9.443139 10.433055 2.160335 1.110546 10.518745 2.726781 9.184019 7.666575 7.137741 5.505749 4.723998 3.215286 9.004791 8.961699 10.494158 10.281036 11.491582 10.401509 0.000000 2.132326 2.725345 8.677497 9.346619 3.170494 7.273155 4.486760 9.543125 6.832945 6.499606 5.531700 5.110448 8.993930 10.288244 2.160066 1.110327 10.682748 2.735859 9.248331 7.674151 7.143557 5.518900 4.727701 3.229061 8.450748 8.488965 9.966319 10.023759 11.305154 10.438917 1.799605 0.000000 11.267135 9.182208 3.424979 2.767246 8.711918 4.626570 7.319467 2.162179 5.818533 5.027539 7.046615 6.413835 4.046222 2.653410 9.462078 10.958416 1.091481 12.713433 3.644966 5.953512 4.482422 7.960762 6.952585 9.366899 4.849089 4.490085 4.213615 3.749192 2.531201 2.380393 11.382581 11.520953 0.000000 10.305674 8.677806 2.671140 3.434102 7.855175 3.822026 6.477750 2.146759 4.740313 4.538722 5.991215 5.839986 4.622407 3.959675 8.755049 10.170206 1.092604 11.708805 2.527114 4.727642 4.350561 6.787501 6.554055 8.380860 5.480442 4.649403 5.042736 5.010305 4.156447 3.640413 10.558840 10.866198 1.868210 0.000000 2.063102 5.689213 9.718056 11.133833 4.473355 8.378944 5.731330 10.923558 7.364016 8.182751 5.990078 6.971326 10.802714 12.342323 4.519859 3.361351 11.940768 1.100866 9.926912 7.783776 9.125479 5.305251 7.110481 3.622440 10.580089 10.006931 11.726773 12.354219 13.269401 12.487864 3.711902 3.714688 12.946322 11.842779 0.000000 2.130914 5.091801 10.150403 11.218956 4.579374 8.758538 5.959915 11.227693 7.952555 8.306728 6.558906 6.981379 10.800791 12.320360 4.147845 2.734538 12.337902 1.109485 10.522380 8.546588 9.129610 6.107038 6.875704 4.020824 10.398989 10.113351 11.726066 12.171274 13.287183 12.502559 3.115140 2.555894 13.274677 12.381984 1.804663 0.000000 2.131047 5.095904 10.125830 11.354577 4.563264 8.736583 5.941064 11.204096 7.928243 8.288849 6.533645 6.966658 11.164879 12.428464 4.144916 2.740150 12.178681 1.109533 10.447229 8.520940 9.112667 6.077971 6.864972 3.998456 10.843473 10.499749 12.165003 12.372893 13.432429 12.457890 2.552020 3.138150 13.137749 12.094362 1.804821 1.807982 0.000000 C13H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1579999999999 AuxInfo=1/0/N:17,13,14,18,9,10,11,12,16,8,6,7,15,3,5,4,2,1/E:(2,3)(5,6)(7,8)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:37OO1NNNC3C3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s3s4;s6;s6;s7s9;s7s10;s4;s4;s2s5;s1s15;s8;s1;s3;s9;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1281083 0.1440527 0.1344543 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= 10731 NPrTT= 54391 LenC2= 8972 LenP2D= 28554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.038720324000 -819.975813996832 0.062906327168 -820.241676615297 -0.265862618465 -820.297543387914 -0.055866772618 -820.383665936367 -0.086122548453 -820.391529547114 -0.007863610746 -820.393108449866 -0.001578902752 -820.393308940588 -0.000200490723 -820.393326329203 -0.000017388614 -820.393439491255 -0.000113162052 -820.393439384287 0.000000106968 -820.393439841417 -0.000000457131 -820.393439914868 -0.000000073450 -820.393439932135 -0.000000017267 -820.393439933381 -0.000000001246 -820.393439933506 -0.000000000126 -820.393439933504 0.000000000002 -820.393439934 17 8.163664792091e+02 -4.429486114964e+03 1.534318631683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340488. IVT= 164612 IEndB= 164612 NGot= 4160749568 MDV= 3875660701 LenX= 3875660701 LenY= 3875612736 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186829. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.83D+02 1.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.15D+02 2.69D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.76D-01 5.34D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.72D-04 1.15D-03. 67 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.61D-08 1.49D-05. 7 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.39D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 9.64D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 521 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.067 14.614 168.439 15.171 -0.167 112.712 450.379 48.996 352.753 35.620 -11.848 188.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660S 2017-05-16T10:02:11.000+02:00 -18.78575 -18.72946 -14.03024 -14.01553 -14.01189 -9.99801 -9.96262 -9.95884 -9.95355 -9.94175 -9.93909 -9.91851 -9.91586 -9.90437 -9.90140 -9.89129 -9.89095 -9.86292 -0.95821 -0.93669 -0.88105 -0.85354 -0.82953 -0.75938 -0.69778 -0.67695 -0.67119 -0.65129 -0.63741 -0.60603 -0.59103 -0.56782 -0.55785 -0.51208 -0.50147 -0.48390 -0.47417 -0.45311 -0.44889 -0.43835 -0.42512 -0.41978 -0.40626 -0.39268 -0.38919 -0.38641 -0.37617 -0.37095 -0.36438 -0.35523 -0.35302 -0.34814 -0.34486 -0.33907 -0.33647 -0.33210 -0.31774 -0.29805 -0.29152 -0.28816 -0.25679 -0.22753 -0.21952 -0.21613 -0.19904 -0.16441 -0.15369 -0.03884 -0.03111 0.00010 0.02600 0.02901 0.07129 0.07892 0.08732 0.09578 0.10152 0.10165 0.10409 0.11036 0.12043 0.13437 0.13862 0.13952 0.14363 0.14809 0.15493 0.16286 0.16353 0.17086 0.17426 0.18189 0.18576 0.19020 0.19488 0.20331 0.20730 0.21193 0.21912 0.22783 0.23194 0.23832 0.24540 0.24671 0.25269 0.26523 0.26665 0.27912 0.29378 0.29946 0.30442 0.30969 0.31627 0.32283 0.32323 0.32863 0.33137 0.34189 0.34731 0.35362 0.35647 0.36503 0.37179 0.37352 0.38030 0.39513 0.39793 0.41159 0.41983 0.42954 0.43594 0.43998 0.45660 0.46326 0.46612 0.48177 0.49100 0.51680 0.52582 0.53058 0.53753 0.54782 0.55583 0.58265 0.60062 0.62657 0.63199 0.63711 0.65241 0.66194 0.68269 0.70045 0.72960 0.73922 0.75213 0.77043 0.79132 0.81237 0.82064 0.85357 0.85754 0.86435 0.87975 0.88530 0.90149 0.91561 0.92866 0.93568 0.94656 0.96030 0.97042 0.99156 0.99588 1.00628 1.02155 1.03782 1.04661 1.06729 1.07223 1.08823 1.10337 1.11903 1.13597 1.14858 1.16994 1.19956 1.21346 1.24214 1.25620 1.26716 1.28861 1.29901 1.34338 1.40719 1.42955 1.45961 1.51877 1.56868 1.68252 1.73085 22.30862 22.41852 22.42411 22.50473 22.54539 22.56803 22.58475 22.58669 22.59015 22.64036 22.68478 22.73162 22.79148 31.50942 31.53377 31.57197 41.50015 41.56347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.324168 -0.266111 -0.504400 -0.170781 -0.444625 0.427610 0.496658 0.491038 -0.438840 -0.318256 -0.449101 -0.360278 -0.641050 -0.642396 0.130137 -0.353145 -0.778185 -0.484958 0.293051 0.221871 0.266213 0.223184 0.301484 0.358892 0.227662 0.265571 0.216474 0.221215 0.213857 0.251341 0.229346 0.229786 0.225269 0.224803 0.235820 0.212294 0.212716 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 O O N N N C C C C C C C C C C C C C -0.324168 -0.266111 -0.211349 -0.170781 -0.085732 0.427610 0.496658 0.491038 -0.216970 -0.052043 -0.225917 -0.058794 0.068657 0.044018 0.130137 0.105988 -0.328113 0.175872 0.00000 7.52409186e-01 -9.35236026e-01 7.64416205e-01 2.93066942e+02 1.46141351e+01 1.68438533e+02 1.51712482e+01 -1.66621785e-01 1.12711931e+02 -15.3544 -5.0085 -0.0009 -0.0008 -0.0002 1.4086 20.6870 40.0432 50.2069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6780 40.0241 50.2040 59.1627 65.4155 82.7602 88.6700 104.4448 110.4417 134.6287 179.6305 198.2550 207.1308 226.9844 248.0137 258.8379 292.1420 316.9999 355.9577 373.5853 388.3192 408.8180 417.1929 455.9291 491.1195 509.9731 522.8501 582.4355 599.7020 612.9534 641.0204 657.3437 684.4164 720.9525 739.1356 769.1196 785.1145 813.5184 827.4258 844.1254 857.6962 912.5054 928.0567 944.9372 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