Gaussian 09 GINC-KIMIK2076 CBGUSER 000027917 EM64L-G09RevD.01 29-Apr-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7615.inp" -scrdir="/scratch/" chk=000027917.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 16 16 14 16 9 10 24 12 30 31 5 6 17 18 7 10 8 19 20 9 11 12 21 22 13 23 14 25 26 27 15 28 15 29 32 33 34 1.363 1.4259 1.3768 1.3691 1.0106 1.4582 1.0191 1.0191 1.4767 1.5406 1.0978 1.0971 1.4229 1.3758 1.5302 1.0975 1.0976 1.3965 1.409 1.5277 1.0972 1.0974 1.3994 1.0812 1.3996 1.0831 1.0953 1.0955 1.398 1.0848 1.3934 1.0876 1.095 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 12 12 30 5 5 5 6 6 17 4 4 7 4 4 4 8 8 19 5 5 9 6 6 6 12 12 21 2 2 7 2 2 5 7 7 14 3 3 3 8 8 26 9 9 15 1 1 11 13 13 14 1 1 1 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 24 24 30 31 31 6 17 18 17 18 18 7 10 10 8 19 20 19 20 20 9 11 11 12 21 22 21 22 22 7 13 13 5 23 23 14 25 25 8 26 27 26 27 27 15 28 28 11 15 15 14 29 29 32 33 34 33 34 34 117.0021 110.1694 124.8687 124.9619 109.3589 109.693 106.2824 113.0737 109.5239 109.8345 108.9665 109.3305 105.8535 126.5342 125.7464 107.7193 112.1389 109.5409 109.3845 109.5915 109.3986 106.6324 107.0663 134.167 118.7667 111.1941 109.4311 109.3023 109.915 109.7979 107.1083 107.1164 130.2147 122.6689 107.9286 120.4572 131.6142 119.2 116.9459 123.8541 110.3142 109.0564 109.2954 110.1119 110.2638 107.7477 117.542 121.4694 120.9886 119.5175 119.6947 120.7878 121.0347 119.0454 119.9199 107.1375 111.6209 111.6153 106.873 106.8645 112.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 10 10 24 24 9 9 24 24 30 30 30 31 31 31 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 7 7 4 4 4 19 19 19 20 20 20 5 5 11 11 5 5 9 9 6 6 6 21 21 21 22 22 22 2 2 7 7 7 7 25 25 9 9 28 28 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 15 32 33 34 7 13 7 13 5 23 5 23 8 26 27 8 26 27 7 10 7 10 7 10 8 19 20 8 19 20 8 19 20 9 11 9 11 2 23 2 23 12 21 22 12 21 22 12 21 22 2 13 2 13 14 25 14 25 3 26 27 3 26 27 3 26 27 15 28 15 28 1 15 1 15 14 29 14 29 13 29 13 29 -0.03 179.999 -179.9943 63.33 -63.3318 0.0143 -179.9912 179.9796 -0.0259 -0.0281 179.9447 -179.9934 -0.0206 176.8955 -62.0541 55.5029 60.703 -178.2465 -60.6896 89.942 -89.9965 -148.3303 31.7312 -32.4798 147.5817 -178.2758 59.8184 -56.7237 59.6837 -62.2221 -178.7642 -55.5732 -177.479 65.9789 -179.9692 0.026 -0.0216 179.9736 179.9784 0.0098 0.0303 -179.9384 178.5692 -59.8171 57.1887 -59.5538 62.0599 179.0656 57.0252 178.6389 -64.3553 0.0046 -179.9904 -179.9915 0.0135 179.9934 -0.1041 -0.0118 179.8907 -179.64 59.9411 -58.8246 59.029 -61.3899 179.8444 -58.5496 -178.9685 62.2658 179.9955 -0.0038 -0.0108 179.9899 -179.9626 0.008 0.1421 -179.8873 0.0065 179.9932 -179.9942 -0.0075 179.9652 -0.0213 -0.0054 -179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7831 LenP2D= 25601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00193 0.00246 0.00386 0.00604 0.01336 0.01569 0.01908 0.01953 0.02018 0.02038 0.02059 0.02097 0.02109 0.02130 0.02138 0.02151 0.02160 0.02192 0.02580 0.03476 0.03511 0.03622 0.04040 0.04448 0.04779 0.04842 0.05479 0.05619 0.08308 0.08426 0.09223 0.09661 0.10171 0.10671 0.12189 0.12288 0.12770 0.13037 0.15091 0.15972 0.15996 0.15997 0.16000 0.16003 0.16019 0.16046 0.16143 0.16448 0.21302 0.21838 0.21985 0.22168 0.22386 0.22503 0.23701 0.24050 0.24603 0.24919 0.24969 0.28466 0.29500 0.29730 0.30235 0.33880 0.33948 0.33958 0.33966 0.33989 0.34003 0.34091 0.34146 0.34203 0.34250 0.34448 0.35094 0.35163 0.35400 0.35677 0.35894 0.36288 0.38864 0.39968 0.40355 0.41938 0.43994 0.44476 0.44546 0.45389 0.45869 0.45991 0.46312 0.47196 0.50202 0.51986 0.53636 RFO step: Lambda=-3.15735471D-08. 1 2 3 0.00204330 0.00000387 0.00000000 0.00000355 0.00000023 0.00000023 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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.66951 2.75949 2.64801 2.65121 1.92164 2.79412 1.93669 1.93825 2.85274 2.93808 2.09332 2.09792 2.74807 2.63972 2.91796 2.09471 2.09519 2.71598 2.69076 2.91382 2.09282 2.10114 2.67149 2.05775 2.66307 2.06732 2.09266 2.11482 2.65318 2.07041 2.70150 2.06747 2.07927 2.09496 2.09507 2.04247 1.90168 2.19055 2.19085 1.99753 1.98211 1.94934 1.98426 1.91709 1.91654 1.89526 1.89290 1.85299 2.21262 2.21413 1.85625 1.96468 1.89855 1.90827 1.91658 1.91938 1.85291 1.87799 2.31907 2.08607 1.97261 1.92639 1.90774 1.88967 1.90570 1.85812 1.87102 2.28327 2.12888 1.91783 2.11295 2.25240 2.06286 2.09658 2.12373 1.93347 1.88317 1.98829 1.89987 1.89559 1.86044 2.05713 2.12652 2.09954 2.17271 1.98830 2.12218 2.10924 2.11612 2.05782 1.83891 1.94514 1.94502 1.91341 1.91347 1.90678 0.00539 -3.13684 3.14137 1.06736 -1.06779 -0.00199 3.13334 -3.12891 0.00643 0.00336 -3.13637 3.13028 -0.00945 -2.96542 -0.88738 1.17451 1.05085 3.12889 -1.09240 1.29173 -1.82665 -2.86392 0.30089 -0.83236 2.33246 -3.11882 1.03616 -0.98016 1.02477 -1.10344 -3.11976 -0.98165 -3.10986 1.15701 -3.12022 0.03271 0.00201 -3.12824 3.11893 -0.02472 -0.00328 3.13626 -3.13047 -1.01145 1.02655 -1.01251 1.10651 -3.13867 1.02032 3.13933 -1.10584 -0.00002 -3.13603 3.13202 -0.00399 3.13086 -0.00478 0.00169 -3.13395 3.13885 1.07092 -0.94819 0.99923 -1.06871 -3.08781 -1.01702 -3.08496 1.17912 -3.13267 0.00754 0.00188 -3.14110 -3.13972 0.00256 -0.00418 3.13810 0.00243 3.14141 -3.13780 0.00118 3.13746 -0.00161 -0.00475 3.13937 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 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 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00024 -0.00003 -0.00003 0.00000 0.00005 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00007 -0.00001 0.00000 -0.00007 0.00004 -0.00001 0.00001 0.00001 0.00002 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-0.00066 -0.00064 0.00015 0.00011 0.00022 0.00018 -0.00005 -0.00022 -0.00012 -0.00029 -0.00159 -0.00168 -0.00161 -0.00162 -0.00171 -0.00164 -0.00163 -0.00173 -0.00166 -0.00024 -0.00010 -0.00020 -0.00007 0.00009 0.00008 0.00004 0.00003 -0.00103 -0.00112 -0.00112 -0.00096 -0.00105 -0.00105 -0.00101 -0.00111 -0.00110 0.00023 0.00015 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 2.66972 2.75974 2.64801 2.65118 1.92164 2.79410 1.93668 1.93826 2.85271 2.93809 2.09334 2.09793 2.74806 2.63975 2.91795 2.09468 2.09519 2.71594 2.69085 2.91380 2.09281 2.10116 2.67152 2.05775 2.66301 2.06731 2.09267 2.11481 2.65317 2.07040 2.70149 2.06747 2.07930 2.09490 2.09501 2.04232 1.90167 2.19055 2.19088 1.99761 1.98214 1.94935 1.98424 1.91707 1.91659 1.89526 1.89290 1.85298 2.21261 2.21416 1.85624 1.96472 1.89853 1.90828 1.91654 1.91939 1.85291 1.87799 2.31910 2.08604 1.97259 1.92637 1.90775 1.88962 1.90572 1.85818 1.87104 2.28319 2.12894 1.91783 2.11293 2.25242 2.06281 2.09650 2.12386 1.93341 1.88329 1.98830 1.89984 1.89551 1.86049 2.05708 2.12645 2.09965 2.17270 1.98824 2.12225 2.10923 2.11614 2.05781 1.83887 1.94505 1.94490 1.91341 1.91350 1.90700 0.00480 -3.13743 -3.14133 1.06792 -1.06735 -0.00183 3.13336 -3.12940 0.00579 0.00334 -3.13624 3.13091 -0.00867 -2.96764 -0.88961 1.17243 1.04852 3.12656 -1.09458 1.29044 -1.82801 -2.86523 0.29950 -0.83366 2.33107 -3.11956 1.03545 -0.98086 1.02406 -1.10412 -3.12042 -0.98234 -3.11051 1.15636 -3.12007 0.03282 0.00223 -3.12806 3.11887 -0.02494 -0.00340 3.13597 -3.13206 -1.01313 1.02494 -1.01412 1.10480 -3.14030 1.01868 3.13761 -1.10750 -0.00026 -3.13614 3.13181 -0.00406 3.13095 -0.00470 0.00173 -3.13392 3.13782 1.06979 -0.94931 0.99827 -1.06976 -3.08886 -1.01804 -3.08607 1.17802 -3.13244 0.00769 0.00194 -3.14112 -3.13973 0.00255 -0.00417 3.13810 0.00240 3.14138 -3.13775 0.00122 3.13746 -0.00160 -0.00475 3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.008444 0.002043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183319e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 16 16 14 16 9 10 24 12 30 31 5 6 17 18 7 10 8 19 20 9 11 12 21 22 13 23 14 25 26 27 15 28 15 29 32 33 34 1.4126 1.4603 1.4013 1.403 1.0169 1.4786 1.0249 1.0257 1.5096 1.5548 1.1077 1.1102 1.4542 1.3969 1.5441 1.1085 1.1087 1.4372 1.4239 1.5419 1.1075 1.1119 1.4137 1.0889 1.4092 1.094 1.1074 1.1191 1.404 1.0956 1.4296 1.0941 1.1003 1.1086 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 10 12 12 30 5 5 5 6 6 17 4 4 7 4 4 4 8 8 19 5 5 9 6 6 6 12 12 21 2 2 7 2 2 5 7 7 14 3 3 3 8 8 26 9 9 15 1 1 11 13 13 14 1 1 1 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 24 24 30 31 31 6 17 18 17 18 18 7 10 10 8 19 20 19 20 20 9 11 11 12 21 22 21 22 22 7 13 13 5 23 23 14 25 25 8 26 27 26 27 27 15 28 28 11 15 15 14 29 29 32 33 34 33 34 34 117.0251 108.9581 125.5095 125.5266 114.4498 113.5668 111.6891 113.6896 109.841 109.8098 108.5905 108.4554 106.1687 126.774 126.8603 106.3554 112.568 108.7791 109.3356 109.8117 109.9723 106.1642 107.6011 132.8729 119.5231 113.0222 110.374 109.3054 108.27 109.1885 106.4622 107.2013 130.8217 121.976 109.8837 121.063 129.0532 118.193 120.1254 121.6807 110.7795 107.8978 113.9209 108.8543 108.6093 106.5954 117.8647 121.8404 120.2949 124.4869 113.9212 121.5919 120.8507 121.245 117.9042 105.3619 111.4482 111.4413 109.6301 109.6337 109.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 10 10 24 24 9 9 24 24 30 30 30 31 31 31 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 7 7 4 4 4 19 19 19 20 20 20 5 5 11 11 5 5 9 9 6 6 6 21 21 21 22 22 22 2 2 7 7 7 7 25 25 9 9 28 28 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 15 32 33 34 7 13 7 13 5 23 5 23 8 26 27 8 26 27 7 10 7 10 7 10 8 19 20 8 19 20 8 19 20 9 11 9 11 2 23 2 23 12 21 22 12 21 22 12 21 22 2 13 2 13 14 25 14 25 3 26 27 3 26 27 3 26 27 15 28 15 28 1 15 1 15 14 29 14 29 13 29 13 0.3089 -179.7279 -180.0127 61.1549 -61.1796 -0.114 179.5274 -179.2731 0.3683 0.1928 -179.7006 179.3516 -0.5417 -169.9058 -50.843 67.2946 60.2095 179.2723 -62.5901 74.0104 -104.6591 -164.0906 17.2399 -47.6905 133.64 -178.6953 59.3676 -56.1591 58.7147 -63.2223 -178.749 -56.2446 -178.1817 66.2916 -178.7754 1.8744 0.1152 -179.235 178.7014 -1.4163 -0.188 179.6943 -179.3627 -57.9521 58.8173 -58.0123 63.3984 -179.8323 58.4599 179.8706 -63.3601 -0.0014 -179.6815 179.4513 -0.2288 179.3851 -0.2739 0.097 -179.562 179.8431 61.3589 -54.3271 57.2518 -61.2324 -176.9185 -58.2712 -176.7554 67.5585 -179.4887 0.4318 0.1075 -179.972 -179.8929 0.1466 -0.2395 179.8 0.1393 179.9896 -179.7825 0.0678 179.7632 -0.092 -0.2724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482597 0.000000 8.945492 8.266638 0.000000 5.607847 3.651156 4.998437 0.000000 4.983135 2.219710 6.281993 1.476664 0.000000 6.116314 4.475556 3.807957 1.540591 2.517364 0.000000 3.667005 2.230989 7.123876 2.589794 1.422947 3.447209 0.000000 7.087572 5.930514 2.450864 2.547898 3.869414 1.530214 4.797096 0.000000 4.126866 1.376780 8.296761 3.702952 2.267421 4.525182 1.396455 5.972703 0.000000 5.909420 1.369128 7.120817 2.539130 1.375824 3.402081 2.260388 4.771080 2.251647 0.000000 2.386724 3.557571 7.252836 3.288445 2.608448 3.963896 1.409012 5.101606 2.414377 3.655120 0.000000 7.876911 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0.17199 0.51799 0.27023 0.51874 0.27162 0.51853 0.27079 0.51860 0.27351 0.51598 0.26319 0.51937 0.29677 0.51876 0.21099 0.49926 0.20100 0.52101 0.22360 0.52152 0.26017 0.52449 0.28778 0.52007 0.24906 0.51527 0.23726 0.51268 0.22840 0.51138 0.24176 0.51718 0.23530 0.51707 0.26142 0.51712 0.26321 -0.4551 -0.4313 -0.7871 1.0063 -107.3929 -73.6651 -98.3050 -14.3232 3.9754 3.7563 -14.2719 19.4559 -5.1840 -14.3232 3.9754 3.7563 122.0481 -34.1976 0.3381 6.7548 2.8664 -53.6710 2.0392 -0.1639 -0.1697 17.3094 -5657.5614 -1407.9665 -284.4870 -346.5288 235.4278 -72.5036 43.9079 6.8247 -5.0391 -978.1886 -850.5949 -343.7542 -23.5140 -4.8563 -0.2267 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 0 200.1518999999999 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588756 0.000000 8.854043 8.495518 0.000000 5.772986 3.756581 5.063783 0.000000 5.115045 2.291866 6.389659 1.509604 0.000000 6.003114 4.643936 3.871787 1.554764 2.565584 0.000000 3.762717 2.284815 7.153400 2.649927 1.454217 3.391079 0.000000 7.049195 6.100592 2.486247 2.577655 3.933107 1.544118 4.797977 0.000000 4.204582 1.401268 8.414138 3.801269 2.333327 4.573030 1.437237 6.053714 0.000000 6.020775 1.402959 7.355716 2.600020 1.396882 3.593841 2.282558 4.943956 2.282369 0.000000 2.497182 3.628107 7.142985 3.331058 2.638149 3.774800 1.423890 4.991486 2.471842 3.689773 0.000000 7.697131 7.162993 1.478587 3.959595 5.138928 2.573739 5.847260 1.541926 7.057083 6.099323 5.900119 0.000000 3.693835 2.559689 9.500581 5.089901 3.684797 5.748717 2.493214 7.220854 1.413691 3.671370 2.887811 8.125397 0.000000 1.412645 4.176979 8.380975 4.719185 3.847924 5.110464 2.430930 6.336011 2.797921 4.644990 1.409238 7.126204 2.464431 0.000000 2.382639 3.770022 9.470759 5.444647 4.256953 5.954473 2.831096 7.325179 2.413524 4.642382 2.477984 8.140042 1.404002 1.429574 0.000000 1.460258 6.420012 8.091994 5.708237 5.429376 5.769328 4.299555 6.539164 5.118084 6.564385 2.877472 7.093005 4.910242 2.450007 3.721944 0.000000 6.825706 4.089245 5.169448 1.107740 2.154333 2.177729 3.517597 2.798786 4.460128 2.743712 4.363747 4.232561 5.827156 5.727532 6.343160 6.778860 0.000000 5.475656 4.380241 5.153243 1.110174 2.155765 2.177751 2.899602 2.778034 4.191088 3.371986 3.204287 4.224756 5.348413 4.586341 5.491406 5.230824 1.773268 0.000000 6.579739 4.501234 4.175186 2.180734 2.806239 1.108470 3.723435 2.184774 4.649052 3.461455 4.342410 2.810376 5.853198 5.587995 6.235573 6.508142 2.517935 3.088842 0.000000 5.138721 4.739628 4.181866 2.188166 2.790612 1.108726 3.117786 2.187029 4.359395 3.959263 3.147871 2.816483 5.341242 4.379968 5.331740 4.856761 3.093366 2.546654 1.772642 0.000000 7.937354 6.327762 2.696288 2.817763 4.236877 2.191233 5.337717 1.107471 6.501464 5.038659 5.738877 2.162105 7.770620 7.125113 8.024796 7.491019 2.583788 3.104227 2.551573 3.107410 0.000000 6.775562 6.485302 2.720519 2.809688 4.211885 2.180774 4.918309 1.111877 6.282039 5.379689 4.881285 2.177337 7.376744 6.206922 7.328411 6.097303 3.137201 2.549650 3.099931 2.540157 1.777824 0.000000 7.103447 2.174986 7.469790 3.010479 2.248046 3.963114 3.351751 5.144365 3.309882 1.088916 4.739381 6.298144 4.656329 5.732521 5.702958 7.602078 2.741709 3.868424 3.664901 4.556860 5.011405 5.685230 0.000000 6.329053 1.016889 9.373220 4.687825 3.268072 5.558116 3.268735 7.004555 2.157064 2.158786 4.557786 8.037663 2.926089 4.936106 4.284893 7.274185 4.894771 5.342741 5.303005 5.691120 7.162667 7.440854 2.557890 0.000000 2.793418 4.472716 6.365142 3.133499 2.964777 3.387836 2.188119 4.352827 3.466235 4.242313 1.093981 5.229697 3.981778 2.191365 3.476258 2.580133 4.208979 2.765865 4.168339 2.686307 5.183794 4.071967 5.203931 5.452944 0.000000 8.204532 7.101766 2.102123 4.255407 5.287222 2.821091 6.082345 2.169666 7.145064 6.043357 6.320001 1.107388 8.244492 7.523531 8.396727 7.752074 4.412821 4.767277 2.604307 3.175418 2.488439 3.087021 6.126452 7.893165 5.804254 0.000000 7.022117 7.184521 2.186438 4.225945 5.222355 2.766088 5.659531 2.175146 6.881642 6.284219 5.493025 1.119112 7.803305 6.593725 7.661837 6.361460 4.750444 4.417769 3.081610 2.545966 3.082844 2.550534 6.651248 8.087367 4.786398 1.785115 0.000000 4.555948 2.910604 10.469760 5.997381 4.529679 6.680000 3.492849 8.180770 2.198431 4.228038 3.983371 9.072981 1.095612 3.458045 2.173367 5.866503 6.639419 6.323711 6.675541 6.325350 8.676212 8.394053 5.085388 2.892173 5.077340 9.114784 8.773608 0.000000 2.535234 4.714780 10.412374 6.526661 5.350590 6.989096 3.924120 8.337687 3.421039 5.687213 3.446517 9.088272 2.182130 2.169002 1.094059 3.992939 7.434443 6.533188 7.264432 6.303572 9.074518 8.309240 6.730434 5.096959 4.352701 9.353337 8.538418 2.524194 0.000000 9.524710 9.258238 1.024851 5.967305 7.228094 4.671884 7.952355 3.405656 9.175685 8.152330 7.917336 2.119179 10.226042 9.100838 10.177743 8.746494 6.083035 6.119007 4.829866 4.896921 3.608061 3.710784 8.249774 10.111978 7.154207 2.402236 2.594879 11.177513 11.089289 0.000000 8.705794 8.807965 1.025679 5.227896 6.604898 4.191985 7.283437 2.747374 8.622216 7.684338 7.126823 2.109722 9.665849 8.345184 9.527861 7.814755 5.393094 5.096000 4.720693 4.410082 3.041861 2.547757 7.871726 9.731349 6.244481 2.990654 2.555760 10.679793 10.445648 1.696850 0.000000 2.048004 7.432562 8.869798 6.792822 6.526566 6.799254 5.367482 7.490271 6.095294 7.642141 3.952561 7.942573 5.728286 3.333016 4.430267 1.100304 7.860916 6.281966 7.536616 5.854004 8.468629 7.000274 8.688126 8.249521 3.673215 8.629635 7.142033 6.603609 4.458478 9.470996 8.537086 0.000000 2.131962 6.394578 7.876127 5.346841 5.209176 5.598768 4.224166 6.251229 5.175784 6.402856 2.862432 6.974446 5.145862 2.771820 4.093467 1.108608 6.354851 4.690491 6.460198 4.823870 7.128273 5.673267 7.398404 7.286618 2.372181 7.721848 6.365692 6.142173 4.494823 8.615033 7.510282 1.805342 0.000000 2.131921 6.400984 7.220886 5.337200 5.210847 5.120029 4.223108 5.827364 5.178905 6.409283 2.858742 6.207997 5.150155 2.771919 4.096231 1.108664 6.431625 4.959980 5.823119 4.119623 6.844500 5.456106 7.407521 7.297360 2.366635 6.847884 5.398059 6.148195 4.498274 7.811714 6.993211 1.805429 1.807928 0.000000 0.6690757 0.2639238 0.1972103 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 8778 NPrTT= 44346 LenC2= 7799 LenP2D= 25418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.641247320828 -689.729383692804 -0.088136371976 -689.920708220066 -0.191324527262 -689.933450312946 -0.012742092880 -689.958691281802 -0.025240968856 -689.959819976806 -0.001128695004 -689.959865716837 -0.000045740031 -689.959880870881 -0.000015154044 -689.959796567602 0.000084303279 -689.959796656815 -0.000000089214 -689.959796785731 -0.000000128916 -689.959796879809 -0.000000094078 -689.959796890436 -0.000000010627 -689.959796890761 -0.000000000325 -689.959796890812 -0.000000000051 -689.959796890803 0.000000000008 -689.959796891 16 6.876420816315e+02 -3.706547594104e+03 1.279085791739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79040885e-01 -1.69669884e-01 -3.09679730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 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 0.030863392 0.021985298 -0.007087508 0.021355181 -0.026555730 -0.010855324 -0.015273401 0.003031011 0.002633413 -0.009555368 0.001395070 0.001261181 -0.017302882 0.005399640 0.009539021 -0.000248014 0.003256353 0.005486198 -0.001784371 0.017923027 0.001923076 0.002552360 -0.004082202 -0.008537899 0.021649660 -0.011080543 -0.008668616 -0.008798282 -0.009232730 0.001691098 -0.013101559 -0.008796971 0.003010710 0.003448703 -0.001966432 0.005364826 0.001829258 0.001355455 -0.000341643 -0.033180234 -0.005594199 0.010059556 0.023787881 -0.012003015 -0.009074010 0.001439313 0.019167437 0.001961223 -0.004926690 -0.003564903 0.003605150 -0.000194576 0.006794159 0.003892853 -0.000152463 -0.005774144 -0.003490446 0.004325407 0.003759916 -0.004622414 -0.005424827 -0.002897903 0.002993783 0.000738740 0.006996006 0.005041909 -0.005184218 -0.002009311 0.001930363 0.003294483 -0.004852218 -0.001596748 -0.001775218 0.007113943 0.001530475 -0.000820083 -0.006337552 -0.003126227 0.014439143 0.003338473 -0.009445959 0.005888013 -0.003628726 -0.002326714 0.003727751 0.004189857 -0.000665344 -0.012216320 -0.000431264 -0.006185759 0.000951800 0.006228844 0.011116212 0.005751852 0.003288532 -0.001386435 -0.006843170 -0.003660138 0.006060283 -0.009261262 -0.002755041 -0.001690284 0.033180234 0.009408014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.978160918624 -689.978183554372 -0.000022635748 -689.978183381801 0.000000172571 -689.978183735459 -0.000000353658 -689.978183751522 -0.000000016062 -689.978183758999 -0.000000007477 -689.978183759258 -0.000000000259 -689.978183759296 -0.000000000038 -689.978183759315 -0.000000000019 -689.978183759 9 6.864706411862e+02 -3.674655332671e+03 1.263939434175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 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 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 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85936 0.94471 0.90373 1.15979 0.97011 1.29834 0.35666 0.18049 0.46653 1.15911 0.83118 0.82501 0.72159 0.99594 0.98427 1.14329 0.15356 0.15279 0.43524 1.15932 0.83120 0.83271 0.76706 0.95906 1.11939 0.99454 0.23661 0.42265 0.24828 1.17425 0.81417 0.71928 0.68315 0.87293 0.91698 0.88553 0.11523 0.22404 0.15022 1.17430 0.81398 0.74407 0.38674 0.89309 0.88626 0.83326 -0.17193 -0.14479 0.18652 1.17432 0.81421 0.72466 0.62180 0.86728 0.90568 0.87565 0.08573 0.17817 0.12951 1.17430 0.81378 0.74613 0.50692 0.89134 0.91623 0.81700 -0.11314 -0.08026 0.18740 1.17431 0.81422 0.72626 0.60188 0.87597 0.90415 0.87443 0.07650 0.17574 0.11735 1.17429 0.81397 0.75591 0.31784 0.93827 0.80967 0.85492 -0.06552 0.00602 0.18326 1.17435 0.81415 0.75085 0.52658 0.80335 0.96301 0.83112 0.14846 0.17988 0.25764 1.17425 0.81399 0.73773 0.57315 0.90353 0.91865 0.82881 0.18861 0.14209 0.29189 1.17436 0.81429 0.73088 0.61740 0.81460 0.90619 0.89224 0.07837 0.21304 0.15502 1.17433 0.81415 0.74557 0.52860 0.90382 0.92382 0.80304 0.09230 0.09022 0.24834 1.17446 0.81398 0.77116 0.32767 0.93333 0.75911 0.83636 -0.05582 -0.04729 0.18106 1.17434 0.81413 0.74764 0.55447 0.91323 0.90637 0.80479 0.15617 0.03354 0.24381 1.17435 0.81432 0.74766 0.68380 0.85348 0.83929 0.94263 0.14570 0.15597 0.18008 0.51367 0.27960 0.51221 0.28453 0.51342 0.28063 0.51458 0.28090 0.51196 0.27091 0.51352 0.30877 0.51538 0.21753 0.49475 0.20421 0.51541 0.23924 0.51642 0.27569 0.51460 0.30734 0.51509 0.25796 0.51183 0.24203 0.50372 0.22448 0.50326 0.23940 0.51350 0.24554 0.51196 0.27097 0.51204 0.27219 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 O 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 -0.272041 -0.401981 -0.570810 -0.555775 0.398513 -0.377009 0.140313 -0.340810 0.211357 -0.449398 -0.572704 -0.396410 -0.324203 0.305982 -0.348489 -0.537278 0.206731 0.203254 0.205949 0.204522 0.217132 0.177710 0.267097 0.301036 0.245347 0.207883 0.178063 0.226956 0.246134 0.271791 0.257337 0.240952 0.217078 0.215769 0.00000 -3.31549660e-01 -1.74741188e-01 -1.36607461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8427 -0.4441 -0.3472 1.0139 -101.3280 -73.6729 -99.2325 -14.8085 1.8335 3.6680 -9.9168 17.7382 -7.8214 -14.8085 1.8335 3.6680 77.7757 -32.1353 0.0207 14.0177 6.9412 -40.9185 -0.5480 2.0265 2.7008 12.3818 -5190.1359 -1526.1509 -283.2147 -344.3725 175.7149 -19.0718 70.0683 20.6777 37.4144 -983.7528 -842.4066 -377.8945 10.0500 -11.6834 15.2342 0 -689.9781838 6.336E-9 1.685E-5 -7.372931,13.1879201,-5.8149891,-11.0097808,1.363129,2.7270326 C01 [X(C13H18N2O1)] -0.3315497 -0.1747412 -0.1366075 @ 0.000016726 -0.000013365 -0.000000858 0.000009258 -0.000016806 0.000013399 0.000044587 0.000032097 -0.000060673 0.000017214 0.000010691 -0.000009833 -0.000024805 0.000004188 -0.000002508 0.000010489 -0.000003575 -0.000001995 -0.000010618 -0.000021397 0.000007712 -0.000008445 0.000012303 0.000008021 -0.000009335 0.000014992 -0.000003624 0.000004904 -0.000006497 0.000002807 0.000029413 0.000045624 -0.000002596 -0.000068078 0.000004921 0.000031255 0.000027272 -0.000008982 -0.000011327 0.000005225 -0.000013785 -0.000008038 -0.000028536 0.000026083 0.000011096 -0.000054850 0.000001003 0.000011172 -0.000006044 -0.000001989 0.000004933 -0.000000427 -0.000000563 0.000003687 -0.000000876 -0.000003349 0.000005983 -0.000002537 0.000002430 -0.000005012 0.000000402 -0.000002887 -0.000003643 0.000003527 0.000000941 0.000000930 0.000006730 -0.000003524 0.000006985 0.000001040 -0.000000747 -0.000008201 -0.000014095 -0.000011161 0.000002720 0.000009998 -0.000013746 0.000001483 0.000010568 -0.000001019 -0.000006461 -0.000003750 -0.000003103 0.000001214 0.000006997 -0.000010650 -0.000004123 0.000003847 -0.000005229 0.000022748 -0.000010216 -0.000032973 0.000010715 0.000002296 0.000013609 -0.000003005 0.000016922 0.000005367 -0.000007846 0.000015194 0.000001098 -0.000007118 200.1518999999999 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000027917 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6317.inp" -scrdir="/scratch/" chk=000027917-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 000027917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000080 0.000027 0.030269 0.010778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.506523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.2670792267 196 456 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588755 0.000000 8.854042 8.495517 0.000000 5.772985 3.756581 5.063782 0.000000 5.115045 2.291867 6.389659 1.509604 0.000000 6.003114 4.643937 3.871786 1.554764 2.565584 0.000000 3.762716 2.284814 7.153400 2.649927 1.454217 3.391080 0.000000 7.049195 6.100592 2.486247 2.577655 3.933107 1.544118 4.797977 0.000000 4.204582 1.401267 8.414137 3.801269 2.333327 4.573031 1.437237 6.053714 0.000000 6.020774 1.402959 7.355715 2.600020 1.396881 3.593841 2.282558 4.943955 2.282368 0.000000 2.497182 3.628106 7.142985 3.331059 2.638149 3.774801 1.423889 4.991486 2.471842 3.689773 0.000000 7.697131 7.162993 1.478587 3.959595 5.138928 2.573738 5.847260 1.541926 7.057083 6.099322 5.900119 0.000000 3.693835 2.559689 9.500581 5.089902 3.684797 5.748717 2.493214 7.220855 1.413691 3.671370 2.887811 8.125397 0.000000 1.412644 4.176979 8.380974 4.719185 3.847924 5.110465 2.430930 6.336011 2.797922 4.644990 1.409238 7.126203 2.464432 0.000000 2.382639 3.770021 9.470759 5.444647 4.256953 5.954473 2.831096 7.325179 2.413525 4.642382 2.477983 8.140042 1.404003 1.429575 0.000000 1.460259 6.420012 8.091994 5.708237 5.429377 5.769328 4.299555 6.539165 5.118085 6.564384 2.877472 7.093004 4.910243 2.450007 3.721945 0.000000 6.825706 4.089245 5.169448 1.107740 2.154333 2.177730 3.517597 2.798786 4.460128 2.743712 4.363747 4.232561 5.827156 5.727532 6.343160 6.778860 0.000000 5.475656 4.380241 5.153242 1.110173 2.155765 2.177751 2.899603 2.778033 4.191089 3.371986 3.204287 4.224756 5.348414 4.586342 5.491407 5.230824 1.773267 0.000000 6.579739 4.501235 4.175186 2.180734 2.806239 1.108471 3.723436 2.184774 4.649052 3.461456 4.342411 2.810375 5.853199 5.587995 6.235574 6.508143 2.517936 3.088842 0.000000 5.138721 4.739627 4.181866 2.188166 2.790612 1.108726 3.117787 2.187030 4.359395 3.959263 3.147871 2.816482 5.341243 4.379968 5.331741 4.856761 3.093366 2.546654 1.772642 0.000000 7.937354 6.327763 2.696287 2.817764 4.236877 2.191233 5.337717 1.107470 6.501464 5.038660 5.738878 2.162105 7.770621 7.125113 8.024797 7.491019 2.583789 3.104228 2.551574 3.107410 0.000000 6.775562 6.485302 2.720518 2.809688 4.211885 2.180775 4.918309 1.111877 6.282039 5.379689 4.881286 2.177337 7.376745 6.206922 7.328411 6.097303 3.137201 2.549650 3.099931 2.540157 1.777824 0.000000 7.103446 2.174986 7.469790 3.010480 2.248047 3.963115 3.351751 5.144365 3.309881 1.088916 4.739381 6.298144 4.656329 5.732521 5.702958 7.602078 2.741710 3.868424 3.664902 4.556860 5.011406 5.685231 0.000000 6.329053 1.016889 9.373219 4.687825 3.268072 5.558117 3.268735 7.004555 2.157063 2.158786 4.557786 8.037663 2.926089 4.936107 4.284893 7.274185 4.894771 5.342741 5.303005 5.691120 7.162667 7.440854 2.557890 0.000000 2.793418 4.472716 6.365142 3.133500 2.964778 3.387837 2.188119 4.352827 3.466235 4.242313 1.093982 5.229697 3.981779 2.191365 3.476258 2.580132 4.208979 2.765865 4.168340 2.686308 5.183794 4.071967 5.203932 5.452944 0.000000 8.204532 7.101766 2.102122 4.255407 5.287222 2.821091 6.082346 2.169666 7.145064 6.043358 6.320001 1.107387 8.244493 7.523531 8.396728 7.752074 4.412821 4.767277 2.604307 3.175418 2.488438 3.087021 6.126453 7.893165 5.804255 0.000000 7.022117 7.184521 2.186438 4.225945 5.222355 2.766088 5.659531 2.175146 6.881642 6.284219 5.493025 1.119112 7.803306 6.593725 7.661837 6.361460 4.750444 4.417769 3.081610 2.545966 3.082843 2.550534 6.651249 8.087367 4.786399 1.785114 0.000000 4.555948 2.910604 10.469760 5.997381 4.529679 6.680001 3.492849 8.180770 2.198432 4.228038 3.983370 9.072981 1.095612 3.458045 2.173366 5.866503 6.639420 6.323711 6.675542 6.325350 8.676212 8.394053 5.085388 2.892173 5.077340 9.114785 8.773608 0.000000 2.535234 4.714780 10.412374 6.526661 5.350590 6.989097 3.924120 8.337687 3.421040 5.687212 3.446517 9.088272 2.182131 2.169003 1.094059 3.992940 7.434443 6.533188 7.264433 6.303572 9.074518 8.309241 6.730434 5.096959 4.352701 9.353337 8.538419 2.524194 0.000000 9.524710 9.258239 1.024852 5.967305 7.228094 4.671884 7.952356 3.405657 9.175686 8.152330 7.917337 2.119179 10.226043 9.100838 10.177743 8.746494 6.083036 6.119008 4.829866 4.896921 3.608061 3.710784 8.249775 10.111978 7.154207 2.402236 2.594879 11.177513 11.089289 0.000000 8.705793 8.807965 1.025680 5.227895 6.604897 4.191985 7.283437 2.747374 8.622216 7.684337 7.126823 2.109723 9.665850 8.345183 9.527861 7.814754 5.393094 5.095999 4.720693 4.410082 3.041861 2.547756 7.871726 9.731349 6.244481 2.990653 2.555760 10.679793 10.445648 1.696851 0.000000 2.048004 7.432561 8.869797 6.792821 6.526566 6.799254 5.367481 7.490271 6.095294 7.642140 3.952560 7.942573 5.728287 3.333015 4.430266 1.100304 7.860916 6.281966 7.536616 5.854004 8.468629 7.000274 8.688126 8.249520 3.673214 8.629635 7.142033 6.603608 4.458477 9.470996 8.537085 0.000000 2.131962 6.394578 7.876126 5.346840 5.209175 5.598768 4.224165 6.251229 5.175784 6.402855 2.862431 6.974445 5.145863 2.771819 4.093467 1.108607 6.354850 4.690490 6.460198 4.823870 7.128273 5.673266 7.398404 7.286618 2.372180 7.721847 6.365692 6.142172 4.494823 8.615032 7.510281 1.805342 0.000000 2.131922 6.400984 7.220885 5.337200 5.210847 5.120029 4.223108 5.827364 5.178905 6.409282 2.858742 6.207996 5.150156 2.771919 4.096232 1.108664 6.431625 4.959980 5.823119 4.119623 6.844499 5.456106 7.407521 7.297360 2.366635 6.847884 5.398059 6.148195 4.498274 7.811714 6.993210 1.805429 1.807928 0.000000 C13H18N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,6,8,4,15,13,12,11,10,5,14,7,9,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:34ONNCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s2s5;s7;s3s8;s9;s1s11;s13s14;s1;s4;s4;s6;s6;s8;s8;s10;s2;s11;s12;s12;s13;s15;s3;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6690758 0.2639238 0.1972103 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= 8778 NPrTT= 44346 LenC2= 7799 LenP2D= 25418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.687616911008 -689.765532191825 -0.077915280816 -689.939424643225 -0.173892451400 -689.952737851099 -0.013313207874 -689.976843655272 -0.024105804173 -689.978042708133 -0.001199052861 -689.978096988845 -0.000054280711 -689.978111424529 -0.000014435685 -689.978190104352 -0.000078679823 -689.978189849138 0.000000255214 -689.978190403433 -0.000000554295 -689.978190479400 -0.000000075967 -689.978190484949 -0.000000005549 -689.978190485217 -0.000000000268 -689.978190485259 -0.000000000042 -689.978190485262 -0.000000000003 -689.978190485 16 6.864705995358e+02 -3.674655273024e+03 1.263939403776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.91D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.10D+02 1.58D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 7.66D-01 7.19D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.94D-04 1.02D-03. 56 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 2.12D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.47D-12 7.18D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 6.32D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.296 8.447 189.576 -16.445 3.746 98.946 316.643 33.409 373.159 -47.090 11.558 164.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377S 2017-04-30T00:11:31.000+02:00 -18.77826 -14.03499 -13.96477 -9.94845 -9.94148 -9.92699 -9.92271 -9.91225 -9.90248 -9.89641 -9.89333 -9.89243 -9.89183 -9.89115 -9.88464 -9.88224 -0.95278 -0.88797 -0.78953 -0.75666 -0.72595 -0.69322 -0.66992 -0.65493 -0.62887 -0.62126 -0.56210 -0.54930 -0.52873 -0.51479 -0.49621 -0.47998 -0.45171 -0.43525 -0.43217 -0.41168 -0.40392 -0.40170 -0.39419 -0.38649 -0.37297 -0.36838 -0.35861 -0.35423 -0.34323 -0.34134 -0.32584 -0.31111 -0.30862 -0.29568 -0.28651 -0.28534 -0.27455 -0.26721 -0.24681 -0.23356 -0.17541 -0.16752 -0.16580 -0.03679 0.00524 0.03157 0.05101 0.05828 0.06953 0.08642 0.09587 0.09990 0.11340 0.11695 0.12661 0.13011 0.13530 0.14226 0.14902 0.15231 0.16227 0.16417 0.17410 0.17780 0.17944 0.18480 0.19040 0.19659 0.19966 0.20925 0.21435 0.22059 0.23559 0.23818 0.24251 0.24299 0.24798 0.26102 0.27329 0.28793 0.29773 0.30000 0.30235 0.30839 0.31184 0.31672 0.33674 0.34053 0.34530 0.35493 0.36467 0.36921 0.37172 0.37802 0.39175 0.39410 0.40435 0.41527 0.41976 0.42642 0.43113 0.43439 0.44352 0.45186 0.45368 0.47069 0.48037 0.50302 0.51135 0.51747 0.53357 0.54580 0.55969 0.57632 0.58575 0.59668 0.60802 0.61935 0.63883 0.65925 0.68663 0.69514 0.70509 0.74896 0.77640 0.78898 0.79806 0.82210 0.83446 0.85440 0.88087 0.89335 0.93340 0.94201 0.95028 0.96175 0.96818 0.98177 0.98902 0.99229 1.02803 1.03531 1.04618 1.05951 1.06710 1.08076 1.09418 1.12795 1.13891 1.14388 1.15191 1.16926 1.20869 1.21087 1.23542 1.27033 1.29263 1.30067 1.34341 1.40156 1.45812 1.46617 1.49635 1.80972 22.32408 22.51636 22.52209 22.53614 22.57740 22.60179 22.61993 22.66326 22.68306 22.68723 22.72598 22.75672 22.81602 31.47363 31.50509 41.57475 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 O 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 -0.272024 -0.402076 -0.570809 -0.555685 0.398407 -0.377066 0.140252 -0.340831 0.211591 -0.449340 -0.572624 -0.396408 -0.324265 0.305977 -0.348545 -0.537278 0.206704 0.203222 0.205953 0.204527 0.217142 0.177712 0.267085 0.301041 0.245328 0.207883 0.178069 0.226974 0.246144 0.271790 0.257336 0.240959 0.217080 0.215774 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 O N N C C C C C C C C C C C C C -0.272024 -0.101036 -0.041682 -0.145759 0.398407 0.033413 0.140252 0.054023 0.211591 -0.182255 -0.327296 -0.010456 -0.097292 0.305977 -0.102401 0.136536 0.00000 -3.23391709e-01 -1.84943724e-01 -1.42647355e-01 1.90296472e+02 8.44742980e+00 1.89575585e+02 -1.64454703e+01 3.74621090e+00 9.89461284e+01 -8.6440 -6.1247 -2.0084 -0.0008 -0.0004 -0.0004 21.1869 43.5783 49.0499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6368 43.5023 48.9850 83.0826 89.8597 130.4115 143.2529 150.5254 167.8133 194.2212 239.3277 245.8669 260.6103 296.2425 345.5325 383.6730 393.2679 426.5194 462.4451 477.2468 489.4211 507.1543 573.3321 596.2188 608.0285 647.2453 690.2617 734.3847 747.1157 760.5919 786.0961 793.5133 803.5931 814.4872 842.8514 895.7092 908.1693 933.2190 961.3721 996.6481 1011.6476 1032.8528 1060.8293 1076.3189 1091.6023 1101.3566 1113.3939 1120.4117 1133.2699 1155.9065 1190.5003 1204.7662 1236.8303 1239.4295 1250.9593 1268.6531 1279.9961 1290.5931 1298.5390 1318.6171 1323.7056 1346.1492 1388.5876 1395.5274 1421.6792 1437.0676 1462.4915 1463.2660 1463.7312 1464.2390 1477.8449 1478.9930 1480.2102 1492.5522 1560.2641 1594.5626 1633.1631 1637.7527 2861.8554 2948.1775 2953.1368 2958.1805 2974.9050 3004.6225 3009.0755 3025.8459 3030.9360 3049.4569 3117.4608 3135.0131 3154.0449 3169.8691 3217.5696 3448.7970 3576.2804 3617.3366 3.7214 2.2321 2.8373 3.1795 2.8579 1.9310 3.5027 4.0467 2.8853 3.3980 1.2098 1.2028 2.9339 4.3428 3.6311 4.7922 4.5071 2.8173 2.9814 2.3675 1.7721 3.7585 4.0610 2.6318 1.3212 3.6425 4.3362 1.2131 2.9715 3.1583 1.3128 1.6319 1.5401 3.8208 1.7359 1.5071 3.3701 1.3294 2.2685 4.4004 2.8848 2.5640 2.5985 2.2331 1.8860 1.5859 1.2629 1.7000 1.2464 1.3780 2.6583 1.5192 1.4502 1.8693 1.5640 1.4416 1.0860 1.1672 2.1939 1.7318 1.5693 1.5530 1.4621 5.1588 1.8521 1.5490 1.9601 1.0583 1.2481 1.1607 1.6253 1.9137 1.0989 1.0918 6.2925 6.4400 7.0830 1.0947 1.0715 1.0334 1.0644 1.0614 1.0604 1.0920 1.0896 1.0995 1.1033 1.1031 1.0986 1.0892 1.0909 1.0955 1.0982 1.0447 1.0974 1.0809 0.0009 0.0025 0.0040 0.0129 0.0136 0.0193 0.0424 0.0540 0.0479 0.0755 0.0408 0.0428 0.1174 0.2246 0.2554 0.4156 0.4107 0.3020 0.3757 0.3177 0.2501 0.5696 0.7865 0.5512 0.2878 0.8990 1.2173 0.3855 0.9773 1.0765 0.4780 0.6054 0.5860 1.4934 0.7266 0.7124 1.6376 0.6821 1.2353 2.5753 1.7395 1.6116 1.7229 1.5242 1.3241 1.1334 0.9224 1.2574 0.9432 1.0847 2.2198 1.2991 1.3071 1.6919 1.4420 1.3670 1.0484 1.1454 2.1796 1.7741 1.6200 1.6581 1.6610 5.9194 2.2056 1.8847 2.4702 1.3351 1.5755 1.4662 2.0915 2.4664 1.4185 1.4330 9.0254 9.6476 11.1308 1.7300 5.1706 5.2923 5.4689 5.4722 5.5293 5.8086 5.8126 5.9313 5.9719 6.0439 6.2904 6.3073 6.3941 6.4856 6.6984 7.3214 8.2692 8.3331 0.4371 1.7907 1.7561 9.6422 0.5838 1.4734 1.3107 0.1623 1.5803 9.1713 48.7998 1.4818 9.1528 3.2947 5.5989 2.5195 6.9876 5.6845 21.0410 35.1583 62.2846 8.0833 4.8641 22.9852 204.4852 10.8879 16.1936 8.8607 0.9748 5.0802 6.7478 50.9062 16.3948 11.0228 34.0143 1.2868 17.8288 0.0105 2.0373 39.9609 1.4459 11.7150 2.5484 4.0727 4.6671 54.6159 0.1916 11.8661 1.8049 0.3396 128.5516 23.6038 1.5402 13.2528 18.0186 4.8428 0.6126 5.1766 17.3909 7.9709 6.8624 0.7901 14.7702 23.3305 33.7203 10.2942 41.6320 11.5161 8.1607 8.6554 17.4023 78.3462 8.4717 8.1122 2.4665 23.4649 30.7427 40.0996 110.4323 57.4376 15.0203 32.7936 58.6811 17.5549 21.9373 1.9093 56.1398 112.2019 31.2727 13.7284 10.5190 9.5341 1.5695 2.1815 0.1649 62.2317 8 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 -0.14 0.02 -0.03 0.08 -0.03 0.04 0.12 0.17 0.03 -0.01 -0.13 -0.03 0.01 -0.09 -0.01 0.05 -0.01 0.00 -0.01 -0.05 0.00 0.05 -0.01 -0.01 0.03 -0.01 0.03 0.07 -0.08 0.01 -0.07 -0.04 -0.02 0.13 0.17 0.04 0.01 0.03 0.04 -0.08 0.00 -0.01 -0.04 0.04 0.02 -0.19 -0.02 -0.08 -0.02 -0.17 -0.14 -0.04 -0.22 0.05 0.05 0.07 -0.07 0.08 0.01 0.09 -0.01 -0.04 -0.14 0.04 -0.13 0.10 0.10 -0.09 0.01 0.11 -0.01 0.05 -0.10 -0.07 -0.04 0.13 0.29 -0.07 0.19 0.21 0.17 0.04 0.06 0.06 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