Gaussian 09 GINC-KIMIK2077 CBGUSER 000294874 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.13019999999983 0 1 AuxInfo=1/0/N:16,14,17,15,18,13,12,11,19,20,8,10,7,9,4,3,2,5,6,1/CRV:3.3,4.3,5.3,9.3,10.3,14.2,18.1,19.1/rA:32OOOOO1O1NNN2NCCCCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s12;s1s13;s7s11;s4s14;s8s15;s9s17;s5s10s18;s6s8s10;s11;s12;s13;s14;s16;s16;s7;s2;s3;s8;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-506.inp" -scrdir="/scratch/" chk=000294874.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 11 14 12 28 13 29 16 31 19 20 9 15 27 17 20 30 18 19 20 32 12 15 21 13 22 14 23 16 24 17 25 26 18 19 1.4577 1.4535 1.4134 1.0029 1.4158 0.985 1.4454 0.9791 1.2054 1.2142 1.3378 1.4134 1.0148 1.3912 1.4232 1.0277 1.3704 1.4443 1.4208 1.0328 1.5567 1.4857 1.1154 1.5525 1.1119 1.5451 1.117 1.5344 1.1132 1.4008 1.1054 1.1079 1.4465 1.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 16 9 9 15 17 17 20 7 19 19 20 1 1 1 12 12 15 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 16 7 7 11 4 4 4 14 14 25 8 8 15 9 9 17 5 5 10 6 6 8 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 29 31 15 27 27 20 30 30 18 20 32 32 12 15 21 15 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 16 24 16 24 24 11 17 17 14 25 26 25 26 26 15 18 18 17 19 19 10 18 18 8 10 10 110.7841 110.6005 111.6597 109.9923 113.0542 121.1081 125.8377 120.0662 119.3268 120.1465 106.3046 127.4459 116.8642 115.6869 107.4987 106.7972 105.3108 112.8863 111.7471 112.0694 109.5406 112.299 103.8384 105.137 114.1173 112.0838 111.7902 111.1448 103.4923 104.5374 112.4401 113.6634 107.0511 107.685 103.7749 114.1166 112.5337 110.9461 124.3004 104.9411 130.7487 107.2827 108.1431 108.9473 111.5557 110.4174 110.3834 132.1693 121.6959 106.1309 109.5666 128.6655 121.7677 117.8911 130.1356 111.9733 120.5955 122.3868 117.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 14 11 11 11 28 28 28 29 29 29 31 31 31 15 27 9 9 27 27 20 20 30 30 17 17 30 30 7 7 20 20 32 32 19 19 32 32 1 1 1 15 15 15 21 21 21 1 1 12 12 21 21 2 2 2 11 11 11 22 22 22 3 3 3 12 12 12 23 23 23 1 1 1 13 13 13 24 24 24 7 7 11 11 8 8 15 15 9 9 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 16 16 16 9 9 15 15 15 15 17 17 17 17 20 20 20 20 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 15 21 13 16 24 11 13 22 12 14 23 14 25 26 18 18 11 17 11 17 15 18 15 18 6 10 6 10 17 19 5 18 5 18 6 8 6 8 2 13 22 2 13 22 2 13 22 7 17 7 17 7 17 3 14 23 3 14 23 3 14 23 1 16 24 1 16 24 1 16 24 4 25 26 4 25 26 4 25 26 8 18 8 18 9 19 9 19 5 10 5 10 6.3361 127.7433 -112.9451 -18.5032 104.6154 -137.7064 73.1945 -43.2314 -164.5316 -56.823 59.5658 -178.0666 178.0232 -61.5218 58.4791 0.299 -179.7182 -179.4665 -0.5042 0.5517 179.514 179.0283 -1.7965 6.8019 -174.0229 -178.5466 2.4382 -6.3844 174.6004 0.0261 179.9033 -179.4281 0.6113 -0.0929 179.9465 179.0664 -1.9374 -0.2755 178.7207 -112.6483 8.2231 131.4413 129.8364 -109.2922 13.926 2.4293 123.3006 -113.4811 176.3819 -2.2946 -65.6909 115.6326 61.5462 -117.1303 -139.1737 100.495 -23.264 101.7847 -18.5466 -142.3055 -22.7261 -143.0574 93.1836 -97.9685 142.9901 15.4157 22.7929 -96.2486 136.1771 145.7613 26.7199 -100.8545 -99.9345 141.8008 18.6637 18.7472 -99.5175 137.3454 147.1324 28.8677 -94.2694 179.7484 0.479 -1.3832 179.3474 -179.695 0.4178 -0.3314 179.7814 0.3786 -179.667 -179.7576 0.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9213 LenP2D= 30330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.16D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00108 0.00323 0.00412 0.00940 0.01222 0.01264 0.01333 0.01384 0.01438 0.01533 0.01617 0.01693 0.01775 0.01972 0.02696 0.03373 0.03607 0.03952 0.04288 0.04406 0.04497 0.04845 0.05198 0.05562 0.05751 0.06046 0.06207 0.06496 0.06772 0.07407 0.07839 0.08560 0.11207 0.11243 0.13318 0.14151 0.15591 0.15896 0.16058 0.16112 0.16441 0.16540 0.18548 0.19653 0.19827 0.23499 0.23977 0.24235 0.24352 0.24645 0.24909 0.25108 0.25257 0.26015 0.27107 0.27202 0.29110 0.30243 0.31964 0.32084 0.32436 0.32508 0.32733 0.32838 0.33642 0.34305 0.34870 0.35858 0.36906 0.37377 0.38531 0.40772 0.41134 0.41804 0.42269 0.42784 0.43274 0.44320 0.45277 0.45552 0.46161 0.48529 0.50453 0.51054 0.52077 0.52962 0.72846 0.89094 1.00177 RFO step: Lambda=-2.07493263D-07. 1 2 3 0.00144900 0.00000115 0.00000000 0.00000072 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.82587 2.83180 2.72852 1.91212 2.76910 1.87876 2.78869 1.86237 2.37459 2.38073 2.60713 2.64482 1.92615 2.63188 2.64455 1.93382 2.59365 2.70559 2.68372 1.93761 2.95076 2.85442 2.08857 2.95102 2.08392 2.93548 2.07841 2.89040 2.09276 2.65607 2.09449 2.09125 2.70697 2.77806 1.91303 1.88908 1.91485 1.94561 2.00249 2.05897 2.22173 2.12279 2.08184 2.07803 1.79755 2.27413 2.01542 1.99357 1.84304 1.87827 1.86153 2.00416 1.90852 1.95893 1.95588 1.97929 1.85831 1.78451 1.96876 1.91959 1.96560 1.94631 1.82924 1.81792 1.93349 1.97524 1.84832 1.90569 1.88500 2.04145 1.89931 1.87909 2.19123 1.81619 2.27315 1.91091 1.91471 1.92330 1.90652 1.89569 1.91251 2.29419 2.12923 1.85965 1.94879 2.22262 2.11174 2.11143 2.23894 1.93281 2.15299 2.13472 1.99547 -0.29422 1.85427 -2.32352 -0.09407 2.11820 -2.12640 1.30542 -0.70413 -2.81750 -0.93864 1.09793 -3.04197 2.78697 -1.40419 0.70298 0.00595 -3.13405 -3.08324 -0.01284 0.05658 3.12698 3.13410 0.01142 0.02752 -3.09516 -3.13879 0.00498 -0.03213 3.11164 0.00354 3.13603 -3.13050 0.01165 -0.00205 3.14010 3.12600 -0.01774 -0.00258 3.13686 -1.56996 0.55539 2.61616 2.64700 -1.51084 0.54994 0.42710 2.55245 -1.66996 -2.97083 0.26128 -0.92453 2.30758 1.26944 -1.78163 -2.66881 1.50270 -0.62647 1.50515 -0.60652 -2.73569 -0.59028 -2.70196 1.45206 -1.68151 2.47420 0.34112 0.44300 -1.68448 2.46563 2.54435 0.41687 -1.71620 -1.26359 2.92255 0.83732 0.83374 -1.26330 2.93465 2.97727 0.88023 -1.20500 -3.11108 0.01378 -0.04538 3.07948 3.11541 -0.01774 -0.01139 3.13864 0.01705 -3.12515 -3.13441 0.00658 0.00001 0.00000 0.00004 -0.00003 0.00022 0.00002 -0.00011 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00003 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 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-0.00006 0.00001 -0.00017 -0.00007 -0.00024 -0.00014 0.00064 0.00041 -0.00130 -0.00154 -0.00069 -0.00076 0.00126 0.00118 0.00016 -0.00003 -0.00042 -0.00017 -0.00006 0.00018 0.00061 0.00068 0.00026 0.00033 0.00039 0.00051 0.00028 0.00035 0.00046 0.00023 0.00013 0.00024 0.00002 0.00191 0.00177 0.00185 0.00171 0.00208 0.00193 0.00033 0.00029 -0.00020 0.00016 0.00012 -0.00037 0.00032 0.00028 -0.00021 -0.00055 -0.00039 -0.00029 -0.00074 -0.00059 -0.00049 -0.00036 -0.00021 -0.00010 -0.00015 -0.00025 0.00014 -0.00028 -0.00037 0.00001 -0.00029 -0.00039 -0.00001 -0.00005 0.00016 0.00008 0.00030 -0.00002 0.00016 -0.00021 -0.00003 0.00022 -0.00005 0.00001 -0.00026 2.82599 2.83177 2.72850 1.91191 2.76974 1.87881 2.78839 1.86234 2.37459 2.38067 2.60707 2.64485 1.92614 2.63188 2.64450 1.93384 2.59363 2.70551 2.68386 1.93761 2.95074 2.85435 2.08854 2.95106 2.08390 2.93525 2.07838 2.89046 2.09275 2.65607 2.09457 2.09124 2.70695 2.77811 1.91296 1.88940 1.91455 1.94572 2.00250 2.05898 2.22170 2.12278 2.08183 2.07811 1.79756 2.27417 2.01550 1.99345 1.84296 1.87838 1.86128 2.00410 1.90866 1.95904 1.95605 1.97939 1.85831 1.78436 1.96874 1.91948 1.96531 1.94637 1.82892 1.81812 1.93358 1.97551 1.84838 1.90567 1.88513 2.04117 1.89946 1.87908 2.19149 1.81615 2.27293 1.91100 1.91483 1.92342 1.90634 1.89584 1.91221 2.29412 2.12927 1.85968 1.94878 2.22264 2.11173 2.11149 2.23891 1.93278 2.15309 2.13465 1.99544 -0.29529 1.85313 -2.32461 -0.09292 2.11904 -2.12552 1.30627 -0.70327 -2.81657 -0.94101 1.09566 -3.04409 2.78738 -1.40387 0.70308 0.00589 -3.13404 -3.08341 -0.01291 0.05634 3.12684 3.13474 0.01183 0.02621 -3.09670 -3.13948 0.00422 -0.03088 3.11282 0.00370 3.13600 -3.13092 0.01148 -0.00211 3.14028 3.12661 -0.01706 -0.00232 3.13719 -1.56957 0.55589 2.61644 2.64734 -1.51038 0.55017 0.42723 2.55270 -1.66994 -2.96892 0.26304 -0.92268 2.30929 1.27152 -1.77970 -2.66849 1.50299 -0.62668 1.50531 -0.60640 -2.73606 -0.58996 -2.70168 1.45185 -1.68205 2.47380 0.34083 0.44226 -1.68507 2.46514 2.54399 0.41666 -1.71631 -1.26374 2.92231 0.83746 0.83346 -1.26367 2.93466 2.97697 0.87984 -1.20501 -3.11113 0.01394 -0.04529 3.07978 3.11539 -0.01759 -0.01160 3.13861 0.01726 -3.12520 -3.13441 0.00631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000024 0.004691 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.102131e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 11 14 12 28 13 29 16 31 19 20 9 15 27 17 20 30 18 19 20 32 12 15 21 13 22 14 23 16 24 17 25 26 18 19 1.4954 1.4985 1.4439 1.0119 1.4653 0.9942 1.4757 0.9855 1.2566 1.2598 1.3796 1.3996 1.0193 1.3927 1.3994 1.0233 1.3725 1.4317 1.4202 1.0253 1.5615 1.5105 1.1052 1.5616 1.1028 1.5534 1.0998 1.5295 1.1074 1.4055 1.1084 1.1066 1.4325 1.4701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 13 16 9 9 15 17 17 20 7 19 19 20 1 1 1 12 12 15 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 16 7 7 11 4 4 4 14 14 25 8 8 15 9 9 17 5 5 10 6 6 8 1 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 29 31 15 27 27 20 30 30 18 20 32 32 12 15 21 15 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 16 24 16 24 24 11 17 17 14 25 26 25 26 26 15 18 18 17 19 19 10 18 18 8 10 10 109.6088 108.2362 109.713 111.4751 114.7341 117.9702 127.2956 121.6271 119.2808 119.0623 102.9918 130.2981 115.4752 114.223 105.5983 107.6171 106.6579 114.8301 109.3503 112.2383 112.0635 113.4052 106.4732 102.2451 112.8018 109.9844 112.6208 111.5154 104.8075 104.1593 110.7809 113.1727 105.9011 109.1878 108.0025 116.9665 108.8226 107.6639 125.5481 104.0599 130.2418 109.487 109.7049 110.1969 109.2357 108.6151 109.5788 131.4473 121.9956 106.5503 111.6575 127.3466 120.9939 120.9762 128.2819 110.742 123.3573 122.3103 114.3322 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 11 11 11 28 28 28 29 29 29 31 31 31 15 27 9 9 27 27 20 20 30 30 17 17 30 30 7 7 20 20 32 32 19 19 32 32 1 1 1 15 15 15 21 21 21 1 1 12 12 21 21 2 2 2 11 11 11 22 22 22 3 3 3 12 12 12 23 23 23 1 1 1 13 13 13 24 24 24 7 7 11 11 8 8 15 15 9 9 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 16 16 16 9 9 15 15 15 15 17 17 17 17 20 20 20 20 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 15 21 13 16 24 11 13 22 12 14 23 14 25 26 18 18 11 17 11 17 15 18 15 18 6 10 6 10 17 19 5 18 5 18 6 8 6 8 2 13 22 2 13 22 2 13 22 7 17 7 17 7 17 3 14 23 3 14 23 3 14 23 1 16 24 1 16 24 1 16 24 4 25 26 4 25 26 4 25 26 8 18 8 18 9 19 9 19 5 10 5 -16.8573 106.242 -133.128 -5.39 121.3642 -121.8339 74.7949 -40.3438 -161.4309 -53.7802 62.907 -174.2922 159.6817 -80.454 40.2777 0.3409 -179.5681 -176.6569 -0.7359 3.242 179.163 179.5707 0.6544 1.5767 -177.3396 -179.8394 0.2856 -1.8411 178.2839 0.2027 179.6813 -179.3642 0.6674 -0.1174 179.9143 179.1069 -1.0166 -0.1476 179.7289 -89.9522 31.8214 149.8952 151.6619 -86.5646 31.5092 24.4712 146.2448 -95.6815 -170.2162 14.9702 -52.9717 132.2147 72.7338 -102.0798 -152.9118 86.0982 -35.8943 86.2389 -34.7511 -156.7437 -33.8208 -154.8108 83.1967 -96.3432 141.7611 19.545 25.3821 -96.5135 141.2703 145.7805 23.8849 -98.3313 -72.3985 167.45 47.9751 47.7696 -72.3818 168.1432 170.5849 50.4335 -69.0415 -178.2515 0.7897 -2.5998 176.4414 178.4998 -1.0166 -0.6528 179.8308 0.9767 -179.0579 -179.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.13019999999983 AuxInfo=1/0/N:16,14,17,15,18,13,12,11,19,20,8,10,7,9,4,3,2,5,6,1/CRV:3.3,4.3,5.3,9.3,10.3,14.2,18.1,19.1/rA:32OOOOO1O1NNN2NCCCCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s12;s1s13;s7s11;s4s14;s8s15;s9s17;s5s10s18;s6s8s10;s11;s12;s13;s14;s16;s16;s7;s2;s3;s8;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350103 0.000000 3.216161 3.588229 0.000000 3.204292 2.819641 3.967029 0.000000 6.528143 8.126593 7.207058 9.547512 0.000000 4.793627 7.815760 5.938502 7.781269 4.583771 0.000000 3.724581 4.000079 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0.000000 2.436006 2.512912 1.465345 2.948812 7.357885 6.451850 4.034807 4.475234 5.106017 6.420035 2.431295 1.561615 0.000000 1.498526 3.174713 2.495974 2.454210 7.381751 5.508939 4.552662 3.789538 5.517427 5.992853 2.446595 2.457325 1.553389 0.000000 2.425907 3.794256 3.256899 5.012293 4.729978 4.882858 1.399580 2.550828 2.340518 4.101967 1.510492 2.588567 3.216071 3.351312 0.000000 2.468136 3.498917 3.793291 1.475711 8.821845 6.447601 5.918698 4.993692 6.958973 7.283551 3.529128 3.395733 2.628185 1.529536 4.700000 0.000000 2.910502 5.070463 3.818651 5.839992 3.717615 3.602202 2.211364 1.392733 2.320969 2.717075 2.645778 3.827943 4.057741 3.844786 1.405533 5.220688 0.000000 4.295958 6.037733 4.557222 7.142119 2.455411 4.144870 2.153726 2.470997 1.372502 2.387863 3.762418 4.755254 5.081559 5.136846 2.274759 6.573657 1.432465 0.000000 5.400777 7.451923 5.634269 8.339580 1.256580 3.710643 3.597644 2.928574 2.548123 1.431739 5.109835 6.148059 6.297661 6.198835 3.675101 7.610813 2.526244 1.470087 0.000000 4.244528 7.112908 5.384281 7.154320 3.694537 1.259827 4.587972 1.399438 4.241543 1.420163 4.695138 5.926014 5.732182 5.018263 3.792817 6.165846 2.437672 2.885707 2.587832 0.000000 2.098866 2.537531 4.213203 3.750558 6.712309 6.084613 3.028678 3.891861 4.233978 5.872488 1.105224 2.191660 3.341432 3.243018 2.183284 3.994451 3.271738 4.305734 5.641196 5.244787 0.000000 3.370151 2.050332 2.614387 4.191214 6.950092 7.295515 2.823595 5.008196 4.099979 6.632563 2.233594 1.102762 2.198141 3.397514 2.723481 4.434170 4.024376 4.644056 6.069009 6.299311 2.806602 0.000000 3.354647 2.642564 2.044673 2.837157 8.379077 7.432371 4.982491 5.541784 6.081304 7.475618 3.388413 2.206140 1.099847 2.228739 4.274452 2.746143 5.153847 6.138333 7.349235 6.772935 4.161180 2.702200 0.000000 2.120800 4.228706 2.501431 3.391880 7.083043 4.900255 4.891143 3.503873 5.631842 5.544928 3.185386 3.335306 2.179337 1.107442 3.689387 2.143329 3.811488 5.052309 5.910419 4.532941 4.081936 4.121715 2.814283 0.000000 3.418803 4.190492 3.945616 2.123477 9.429664 6.979301 6.668514 5.696293 7.663011 7.881636 4.438518 4.072691 2.981650 2.164479 5.504856 1.108358 5.965543 7.266977 8.243873 6.772641 5.010416 5.007923 2.781929 2.403741 0.000000 2.599544 4.264490 4.607664 2.128383 8.910377 6.032129 6.333899 4.855638 7.289973 7.167203 3.908121 4.158984 3.542923 2.155169 5.010381 1.106642 5.329785 6.744553 7.665722 5.925674 4.230887 5.235253 3.817277 2.518899 1.809740 0.000000 4.305829 4.107841 4.101554 6.205425 5.147285 6.803983 1.019272 4.565856 2.064311 5.469817 2.925946 3.153737 4.220389 4.982638 2.174055 6.260086 3.207869 3.114370 4.513939 5.604070 3.206781 2.511758 5.026533 5.463143 6.995913 6.781031 0.000000 2.992853 1.011851 3.980316 1.677038 8.945746 7.830178 5.029128 5.787468 6.355731 7.981330 2.792295 2.005738 2.558583 2.811787 4.239651 2.724944 5.372261 6.498216 7.848838 7.172118 2.828370 2.875217 2.563119 3.906329 3.431469 3.465533 4.935622 0.000000 3.047176 4.067647 0.994196 4.833781 5.595946 5.433283 3.078145 3.519913 3.707856 4.904255 2.836253 2.669441 2.029402 2.711314 2.528712 4.188063 2.915572 3.579046 4.641275 4.539579 3.929483 2.701660 2.884610 2.615754 4.509851 4.834254 3.543486 4.375564 0.000000 2.259639 5.348061 4.274493 5.106245 5.203596 2.594251 4.094356 1.023336 4.413373 3.308661 3.087439 4.341710 4.150019 3.165032 2.828311 4.179478 2.093097 3.387232 3.951349 2.096891 3.626217 4.990365 5.161903 2.915992 4.916159 3.915613 4.987144 5.250225 3.647032 0.000000 3.737177 3.406333 5.339818 0.985526 10.335490 8.103107 6.940344 6.547543 8.153619 8.904424 4.398296 4.092728 3.930103 3.302679 5.845159 2.052767 6.626671 7.964341 9.131550 7.798978 4.396161 5.108528 3.763005 4.151619 2.549029 2.321308 7.063533 2.395329 5.793499 5.714560 0.000000 6.160195 8.774923 6.739138 9.111082 2.524060 2.517576 5.447712 3.275515 4.583034 1.025337 6.338472 7.496409 7.367382 6.892398 5.126930 8.141942 3.741763 3.319704 2.089028 2.064719 6.872773 7.639675 8.405196 6.360919 8.694820 7.967510 6.430386 8.973415 5.808280 4.132713 9.803390 0.000000 0.6490282 0.2148921 0.1799706 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9232 LenP2D= 30392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.29D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1056.94963849669 -1056.38074882424 0.568889672444 -1056.95133719951 -0.570588375265 -1057.30085790945 -0.349520709944 -1057.30639431323 -0.005536403782 -1057.32385336787 -0.017459054642 -1057.32510062408 -0.001247256204 -1057.32527332812 -0.000172704037 -1057.32530445494 -0.000031126828 -1057.32531396206 -0.000009507112 -1057.32526086800 0.000053094055 -1057.32526058742 0.000000280579 -1057.32526150084 -0.000000913424 -1057.32526163461 -0.000000133764 -1057.32526168593 -0.000000051318 -1057.32526168938 -0.000000003453 -1057.32526168981 -0.000000000431 -1057.32526168982 -0.000000000010 -1057.32526168988 -0.000000000055 -1057.32526169 19 1.053591721869e+03 -5.779579878917e+03 2.017152132694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31548326e+00 -3.92681499e-01 1.34928317e+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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015547194 0.005292728 0.008636198 -0.024444862 -0.027111869 0.001657392 0.010493672 0.021005851 -0.024061965 -0.008756676 -0.020840571 -0.008431163 0.068955421 -0.027772843 -0.029885178 0.001677731 0.061787232 0.030946577 -0.022891551 0.019889590 0.014674846 0.012627406 -0.004391064 -0.002900906 0.037880941 -0.005565208 -0.011526120 -0.018604742 -0.006993346 0.001145141 0.007390055 -0.007248567 0.003179436 -0.003623879 -0.004618362 0.001337623 -0.009707552 0.001390502 0.001648580 -0.010374473 0.011835724 0.012145939 0.009412758 -0.005423632 -0.000242747 -0.002072444 0.012156786 0.003997697 0.005296547 -0.004616030 -0.004625045 -0.021921205 -0.002542385 0.003581910 -0.048709507 0.026943395 0.024635584 -0.008951192 -0.044563833 -0.021894602 -0.000384500 -0.002801061 -0.010095711 0.000113847 0.007531988 0.005881066 0.010867658 -0.004365344 0.007231481 -0.008809376 -0.002801782 -0.004261678 0.002330216 0.004294808 0.001382587 0.004212520 0.005858000 -0.000194809 0.001587845 -0.004446738 -0.002261389 0.002768606 0.004880602 -0.003535117 0.005541011 0.000533836 0.000331690 0.006045224 0.000228027 -0.000941327 -0.007439887 -0.002917231 0.003057108 -0.006056807 -0.004609204 -0.000613100 0.068955421 0.016616319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.35373297124 -1057.35376334076 -0.000030369521 -1057.35376310581 0.000000234951 -1057.35376361020 -0.000000504393 -1057.35376366417 -0.000000053967 -1057.35376369821 -0.000000034043 -1057.35376369888 -0.000000000674 -1057.35376369900 -0.000000000121 -1057.35376369900 0.000000000002 -1057.35376369903 -0.000000000023 -1057.35376370 10 1.052809813113e+03 -5.772952587543e+03 2.014113092027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85935 0.94427 0.92663 1.19586 1.04010 1.16125 0.40050 0.25192 0.39596 1.13230 0.85948 0.94107 0.91078 1.07330 1.15781 1.22258 0.30544 0.42685 0.41271 1.13236 0.85942 0.94737 0.91508 0.99121 1.27914 1.16390 0.20711 0.50183 0.42824 1.13225 0.85968 0.93110 0.90496 1.17494 1.09481 1.19577 0.40495 0.38992 0.42723 1.13255 0.85913 0.97839 0.86200 1.07259 1.19925 1.09601 0.24974 0.41145 0.35276 1.13252 0.85919 0.97501 0.84890 1.27557 1.04715 1.05731 0.43558 0.29163 0.31910 1.15925 0.83099 0.83623 0.75844 0.94758 1.05610 1.06684 0.15251 0.28576 0.32291 1.15907 0.83117 0.82306 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0.22399 0.10836 0.11816 0.50926 0.19798 0.51570 0.23233 0.51326 0.20110 0.51113 0.22903 0.51132 0.26982 0.51127 0.25686 0.48799 0.16245 0.45471 0.16007 0.48399 0.15775 0.47552 0.14647 0.47901 0.13419 0.48238 0.14952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.308240 -0.442324 -0.425660 -0.515595 -0.213861 -0.241968 -0.416610 -0.384218 0.022155 -0.418199 -0.194429 -0.162305 -0.197448 -0.087836 0.252463 -0.313622 0.076605 -0.083835 0.160286 0.127726 0.292760 0.251974 0.285639 0.259842 0.218863 0.231869 0.349559 0.385227 0.358256 0.378014 0.386805 0.368105 0.00000 -3.16869225e+00 -1.77657305e-01 1.14906565e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0540 -0.4516 2.9206 8.5791 -121.0080 -121.3508 -123.9803 -9.6871 -8.9768 -3.3496 1.1050 0.7622 -1.8672 -9.6871 -8.9768 -3.3496 -197.5356 -55.2345 24.9882 6.4801 53.5620 125.3655 -41.0891 -41.0700 -21.1864 -22.7419 -5053.2587 -1334.6252 -1014.5168 -358.9992 -37.3651 -449.6943 -324.0880 -29.3102 -284.3772 -1127.9322 -1011.2958 -416.4547 -145.4283 -63.1189 -135.2479 0 -1057.3537637 4.625E-9 5.313E-5 0.8215311,0.5667105,-1.3882416,-7.2021299,-6.6740583,-2.4903384 C01 [X(C10H12N4O6)] -3.1686923 -0.1776573 1.1490657 @ -0.000006299 0.000015930 0.000021277 -0.000018294 0.000018290 0.000003555 0.000107504 0.000054136 -0.000218613 0.000016214 0.000137786 0.000050359 0.000003271 -0.000008716 -0.000009405 0.000016460 -0.000023385 -0.000020171 0.000019384 0.000029729 0.000001548 0.000050793 -0.000005150 0.000054947 -0.000015955 0.000005653 -0.000003475 0.000040404 -0.000046619 -0.000048448 0.000047897 0.000067989 -0.000004413 -0.000015654 -0.000024351 -0.000046080 -0.000142424 -0.000081026 0.000271141 0.000090350 -0.000031936 -0.000067107 -0.000020672 -0.000059467 0.000006537 -0.000078012 -0.000121063 -0.000004022 -0.000008540 0.000000203 -0.000025623 -0.000017185 -0.000018230 -0.000017540 0.000007987 0.000021211 0.000038397 -0.000077923 0.000032243 0.000029987 -0.000009751 0.000003598 -0.000003551 0.000004962 0.000010290 0.000011496 0.000018506 0.000017831 -0.000023733 -0.000011103 -0.000000256 0.000000793 0.000003593 0.000027534 0.000009515 -0.000003623 0.000021079 -0.000005060 -0.000000381 -0.000006777 0.000009734 -0.000012746 -0.000044626 -0.000012676 0.000013591 0.000022630 0.000040480 -0.000013885 0.000007072 -0.000016677 0.000014159 -0.000022755 -0.000033336 -0.000002627 0.000001154 0.000010166 272.13019999999983 AuxInfo=1/0/N:16,14,17,15,18,13,12,11,19,20,8,10,7,9,4,3,2,5,6,1/CRV:3.3,4.3,5.3,9.3,10.3,14.2,18.1,19.1/rA:32OOOOO1O1NNN2NCCCCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s12;s1s13;s7s11;s4s14;s8s15;s9s17;s5s10s18;s6s8s10;s11;s12;s13;s14;s16;s16;s7;s2;s3;s8;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294874 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.13019999999983 0 1 AuxInfo=1/0/N:16,14,17,15,18,13,12,11,19,20,8,10,7,9,4,3,2,5,6,1/CRV:3.3,4.3,5.3,9.3,10.3,14.2,18.1,19.1/rA:32OOOOO1O1NNN2NCCCCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s12;s1s13;s7s11;s4s14;s8s15;s9s17;s5s10s18;s6s8s10;s11;s12;s13;s14;s16;s16;s7;s2;s3;s8;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11165.inp" -scrdir="/scratch/" chk=000294874-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000382 0.000089 0.058702 0.019464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.6758891998 224 528 224 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.13019999999983 AuxInfo=1/0/N:16,14,17,15,18,13,12,11,19,20,8,10,7,9,4,3,2,5,6,1/CRV:3.3,4.3,5.3,9.3,10.3,14.2,18.1,19.1/rA:32OOOOO1O1NNN2NCCCCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s12;s1s13;s7s11;s4s14;s8s15;s9s17;s5s10s18;s6s8s10;s11;s12;s13;s14;s16;s16;s7;s2;s3;s8;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184588 0.000000 3.259818 3.749692 0.000000 3.011563 2.655421 4.371192 0.000000 6.616886 8.474107 6.580432 9.523759 0.000000 4.840975 7.909624 6.178766 7.560786 4.685916 0.000000 3.773238 4.346880 3.817902 6.079469 4.362846 5.795318 0.000000 2.896052 5.719102 4.324553 5.864533 4.180744 2.341890 3.589086 0.000000 4.730955 5.709396 4.595064 7.292422 3.083015 5.501045 1.379635 3.633280 0.000000 5.217067 7.759999 5.849853 8.188139 2.341108 2.348757 4.472200 2.369185 3.714769 0.000000 1.495388 2.493341 3.149803 3.590359 6.214036 5.573757 2.588160 3.305398 3.782377 5.324134 0.000000 2.435183 1.443870 2.519161 3.170181 7.165320 6.800971 3.200180 4.565022 4.497650 6.485342 1.561476 0.000000 2.436006 2.512912 1.465345 2.948812 7.357885 6.451850 4.034807 4.475234 5.106018 6.420035 2.431295 1.561614 0.000000 1.498527 3.174713 2.495974 2.454210 7.381751 5.508939 4.552662 3.789538 5.517427 5.992853 2.446595 2.457325 1.553389 0.000000 2.425907 3.794256 3.256900 5.012294 4.729978 4.882858 1.399580 2.550828 2.340518 4.101967 1.510492 2.588567 3.216072 3.351312 0.000000 2.468136 3.498918 3.793290 1.475710 8.821845 6.447601 5.918698 4.993692 6.958973 7.283551 3.529127 3.395733 2.628185 1.529536 4.700000 0.000000 2.910502 5.070463 3.818651 5.839992 3.717616 3.602202 2.211364 1.392733 2.320969 2.717076 2.645778 3.827943 4.057741 3.844786 1.405532 5.220688 0.000000 4.295958 6.037733 4.557222 7.142119 2.455411 4.144871 2.153726 2.470997 1.372502 2.387863 3.762418 4.755254 5.081559 5.136846 2.274759 6.573656 1.432466 0.000000 5.400778 7.451924 5.634270 8.339580 1.256579 3.710643 3.597645 2.928574 2.548124 1.431739 5.109836 6.148060 6.297662 6.198835 3.675101 7.610813 2.526245 1.470087 0.000000 4.244529 7.112909 5.384281 7.154320 3.694537 1.259827 4.587972 1.399438 4.241543 1.420163 4.695138 5.926014 5.732182 5.018263 3.792818 6.165846 2.437672 2.885707 2.587832 0.000000 2.098867 2.537531 4.213203 3.750558 6.712309 6.084613 3.028678 3.891862 4.233978 5.872488 1.105224 2.191660 3.341432 3.243018 2.183284 3.994451 3.271738 4.305734 5.641196 5.244787 0.000000 3.370151 2.050331 2.614386 4.191214 6.950092 7.295515 2.823595 5.008196 4.099980 6.632564 2.233594 1.102762 2.198141 3.397514 2.723482 4.434170 4.024376 4.644056 6.069009 6.299312 2.806602 0.000000 3.354647 2.642564 2.044673 2.837157 8.379078 7.432371 4.982491 5.541784 6.081304 7.475619 3.388413 2.206140 1.099848 2.228739 4.274453 2.746143 5.153847 6.138333 7.349236 6.772936 4.161180 2.702200 0.000000 2.120799 4.228705 2.501431 3.391879 7.083043 4.900255 4.891143 3.503872 5.631842 5.544928 3.185385 3.335305 2.179337 1.107441 3.689387 2.143329 3.811488 5.052309 5.910419 4.532941 4.081936 4.121715 2.814283 0.000000 3.418803 4.190492 3.945615 2.123477 9.429664 6.979301 6.668514 5.696292 7.663011 7.881636 4.438518 4.072691 2.981649 2.164479 5.504856 1.108358 5.965543 7.266977 8.243873 6.772641 5.010415 5.007922 2.781928 2.403740 0.000000 2.599544 4.264490 4.607663 2.128382 8.910377 6.032129 6.333899 4.855638 7.289974 7.167204 3.908120 4.158984 3.542922 2.155169 5.010381 1.106641 5.329785 6.744553 7.665723 5.925674 4.230887 5.235252 3.817276 2.518898 1.809740 0.000000 4.305830 4.107842 4.101554 6.205426 5.147285 6.803983 1.019272 4.565856 2.064310 5.469817 2.925947 3.153737 4.220390 4.982638 2.174056 6.260086 3.207869 3.114370 4.513939 5.604070 3.206781 2.511758 5.026534 5.463143 6.995913 6.781032 0.000000 2.992854 1.011850 3.980315 1.677039 8.945746 7.830179 5.029127 5.787469 6.355731 7.981330 2.792295 2.005738 2.558582 2.811788 4.239651 2.724945 5.372261 6.498215 7.848839 7.172119 2.828370 2.875217 2.563119 3.906329 3.431469 3.465534 4.935622 0.000000 3.047177 4.067648 0.994196 4.833782 5.595946 5.433283 3.078146 3.519913 3.707856 4.904255 2.836253 2.669442 2.029403 2.711314 2.528713 4.188064 2.915572 3.579045 4.641276 4.539580 3.929484 2.701661 2.884611 2.615755 4.509851 4.834255 3.543486 4.375565 0.000000 2.259639 5.348061 4.274492 5.106245 5.203596 2.594251 4.094355 1.023336 4.413374 3.308661 3.087438 4.341710 4.150019 3.165032 2.828310 4.179478 2.093097 3.387231 3.951349 2.096891 3.626217 4.990366 5.161903 2.915992 4.916159 3.915613 4.987144 5.250226 3.647032 0.000000 3.737177 3.406333 5.339818 0.985525 10.335490 8.103106 6.940344 6.547542 8.153619 8.904423 4.398295 4.092728 3.930103 3.302679 5.845158 2.052766 6.626670 7.964341 9.131550 7.798978 4.396160 5.108527 3.763004 4.151618 2.549029 2.321307 7.063533 2.395329 5.793500 5.714559 0.000000 6.160195 8.774923 6.739138 9.111082 2.524060 2.517577 5.447712 3.275515 4.583034 1.025337 6.338472 7.496409 7.367382 6.892398 5.126930 8.141941 3.741763 3.319704 2.089028 2.064718 6.872773 7.639676 8.405196 6.360919 8.694820 7.967510 6.430386 8.973415 5.808279 4.132712 9.803389 0.000000 C10H12N4O6 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 0 272.13019999999983 AuxInfo=1/0/N:16,14,17,15,18,13,12,11,19,20,8,10,7,9,4,3,2,5,6,1/CRV:3.3,4.3,5.3,9.3,10.3,14.2,18.1,19.1/rA:32OOOOO1O1NNN2NCCCCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;;s1;s2s11;s3s12;s1s13;s7s11;s4s14;s8s15;s9s17;s5s10s18;s6s8s10;s11;s12;s13;s14;s16;s16;s7;s2;s3;s8;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6490282 0.2148921 0.1799706 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= 10440 NPrTT= 54412 LenC2= 9232 LenP2D= 30392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.29D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1056.97877948552 -1056.09715332566 0.881626159866 -1056.82256839284 -0.725415067189 -1057.31026301267 -0.487694619822 -1057.31709429498 -0.006831282316 -1057.35090075898 -0.033806463999 -1057.35314647415 -0.002245715168 -1057.35360852999 -0.000462055842 -1057.35368055567 -0.000072025679 -1057.35369664737 -0.000016091702 -1057.35377764290 -0.000080995527 -1057.35377446396 0.000003178943 -1057.35377844445 -0.000003980493 -1057.35377844509 -0.000000000642 -1057.35377850632 -0.000000061228 -1057.35377852141 -0.000000015093 -1057.35377852201 -0.000000000600 -1057.35377852201 0.000000000000 -1057.35377852203 -0.000000000014 -1057.35377852 19 1.052809722019e+03 -5.772952778060e+03 2.014113388319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 3.51D+02 1.11D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.60D+02 2.10D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 7.60D-01 1.07D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 8.50D-04 3.02D-03. 85 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 2.59D-07 4.35D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 2.37D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 3.13D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.91D-15 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.584 0.054 166.941 -12.164 1.478 94.511 347.077 4.025 349.825 -37.821 -0.489 161.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2435.800S 2018-04-17T03:35:40.000+02:00 -18.81950 -18.80777 -18.78805 -18.76088 -18.75771 -18.75459 -14.11020 -14.06627 -14.06222 -14.05703 -10.05535 -10.03288 -9.99850 -9.99402 -9.99240 -9.98698 -9.98513 -9.98401 -9.98308 -9.96190 -1.00464 -0.99208 -0.98912 -0.97567 -0.96620 -0.95299 -0.93613 -0.90009 -0.85313 -0.79587 -0.76176 -0.73959 -0.71353 -0.65955 -0.65319 -0.62304 -0.60060 -0.58509 -0.57138 -0.54704 -0.53038 -0.51225 -0.49580 -0.48996 -0.48788 -0.47086 -0.46147 -0.45030 -0.44498 -0.43931 -0.42349 -0.41331 -0.41062 -0.39724 -0.38403 -0.37963 -0.37347 -0.36816 -0.36500 -0.35074 -0.33479 -0.32054 -0.31444 -0.28415 -0.27993 -0.27514 -0.26128 -0.25823 -0.25073 -0.24978 -0.24664 -0.22770 -0.22195 -0.21544 -0.09350 -0.04229 -0.03094 -0.01615 -0.00019 0.01464 0.02518 0.04421 0.05007 0.06406 0.06810 0.07247 0.08348 0.08651 0.09752 0.10710 0.11353 0.11571 0.12763 0.13116 0.13830 0.14383 0.15145 0.15606 0.16252 0.17707 0.18136 0.18864 0.19857 0.20113 0.20970 0.21174 0.22628 0.24034 0.25894 0.26183 0.27742 0.28221 0.29106 0.29588 0.30231 0.30564 0.31211 0.32475 0.32826 0.33529 0.33734 0.34318 0.35511 0.35999 0.36825 0.37096 0.38772 0.39938 0.40794 0.41053 0.42195 0.42980 0.44213 0.45802 0.46536 0.47126 0.47708 0.49156 0.50048 0.51470 0.52366 0.53832 0.54536 0.56289 0.57248 0.57692 0.59601 0.61050 0.63548 0.64167 0.64424 0.67874 0.68325 0.69758 0.71480 0.73121 0.73604 0.76995 0.77627 0.78528 0.79443 0.79837 0.80891 0.81330 0.82616 0.83327 0.86180 0.87544 0.88428 0.88623 0.89777 0.93706 0.94622 0.94969 0.96785 0.97704 0.98920 1.00818 1.03913 1.04514 1.04952 1.05771 1.07223 1.08317 1.10514 1.12268 1.12404 1.14958 1.18623 1.21778 1.23072 1.28726 1.32072 1.32320 1.36257 1.38723 1.47921 1.50447 1.58198 1.63539 1.69891 1.71645 1.74060 1.80427 22.28421 22.39009 22.41539 22.48222 22.50499 22.57275 22.58431 22.60312 22.63482 22.72108 31.41048 31.43069 31.48100 31.51256 41.41594 41.49749 41.50419 41.52623 41.54737 41.55843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.308340 -0.442312 -0.425690 -0.515608 -0.213859 -0.241988 -0.416560 -0.384503 0.022143 -0.418459 -0.194192 -0.162480 -0.197301 -0.087654 0.252290 -0.313741 0.077045 -0.083932 0.160388 0.127903 0.292712 0.251979 0.285571 0.259779 0.218885 0.231884 0.349551 0.385233 0.358265 0.378032 0.386812 0.368147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N N N N C C C C C C C C C C -0.308340 -0.057079 -0.067425 -0.128796 -0.213859 -0.241988 -0.067009 -0.006471 0.022143 -0.050312 0.098520 0.089499 0.088270 0.172125 0.252290 0.137028 0.077045 -0.083932 0.160388 0.127903 0.00000 3.17565412e+00 9.76633727e-01 -5.95273348e-01 2.01584039e+02 5.37614487e-02 1.66940843e+02 -1.21642372e+01 1.47757801e+00 9.45108486e+01 -7.1324 0.0003 0.0005 0.0010 6.2433 8.9114 24.8663 34.0801 59.2590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8115 33.9531 59.2040 79.3237 104.5214 127.4083 149.6078 163.8309 173.0517 196.2582 219.0095 257.9784 272.2044 284.7260 316.4351 323.8324 340.6257 362.5190 363.5536 374.9175 418.4569 461.2577 475.7296 517.4641 589.2948 602.7381 617.4627 643.2216 660.3130 661.2407 687.3670 698.1133 709.8418 719.3256 753.2605 757.5444 779.8012 786.3038 803.9610 850.8328 853.6865 897.2931 938.4083 958.2244 960.6614 999.1185 1021.4728 1031.0326 1036.5935 1058.4417 1075.9739 1098.7389 1142.2028 1161.0242 1184.8808 1219.9507 1226.9580 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