Gaussian 09 GINC-KIMIK2065 CBGUSER 000073318 EM64L-G09RevD.01 7-Jun-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 270.1374999999999 0 1 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22311.inp" -scrdir="/scratch/" chk=000073318.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 000073318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 11 14 13 28 15 31 17 19 11 16 17 17 18 29 16 20 30 19 20 20 32 33 12 21 13 22 23 14 24 15 25 26 27 18 19 1.4347 1.4407 1.4259 0.9725 1.4183 0.9724 1.2216 1.2268 1.4337 1.3806 1.4305 1.426 1.3634 1.0124 1.3631 1.3839 1.0118 1.3933 1.3155 1.3713 1.0142 1.0141 1.52 1.0962 1.5113 1.0969 1.0944 1.5223 1.0936 1.5231 1.0958 1.0952 1.0948 1.3394 1.4759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 15 11 11 16 17 17 18 16 16 20 19 20 20 32 1 1 1 6 6 12 11 11 11 13 13 22 2 2 2 12 12 14 1 1 1 13 13 15 3 3 3 14 14 26 6 6 8 4 4 6 7 7 16 5 5 9 8 8 9 1 2 3 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 31 16 17 17 18 29 29 20 30 30 20 32 33 33 6 12 21 12 21 21 13 22 23 22 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 6 7 7 16 19 19 9 18 18 9 10 10 109.2834 107.3726 107.6166 125.4965 125.4898 109.0137 108.1119 126.6261 125.2621 119.1299 118.6934 122.1476 120.1045 121.1798 121.4155 117.4045 109.3226 107.3448 108.3409 112.8203 108.3853 110.5319 102.4916 110.7768 111.7021 109.7528 113.8586 108.2004 109.689 109.8939 107.1957 103.0879 112.3701 114.5553 106.2586 107.9049 108.2302 112.8967 111.3719 109.9498 108.853 109.1486 108.7202 111.082 111.9545 107.0165 132.4065 107.8535 119.74 128.636 127.3348 104.0292 110.9918 127.6018 121.4064 123.9328 120.2949 115.7722 123.8468 113.609 122.5442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 14 14 14 11 11 11 28 28 28 31 31 31 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 29 29 17 17 29 29 20 20 30 30 16 16 30 30 20 20 19 19 32 32 33 33 1 1 1 6 6 6 21 21 21 11 11 11 22 22 22 23 23 23 2 2 2 12 12 12 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 14 14 14 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 19 19 20 20 20 20 20 20 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 15 15 15 15 15 18 18 18 18 19 19 19 19 6 12 21 13 15 25 12 14 24 14 26 27 1 12 21 1 12 21 8 18 8 18 4 7 4 7 4 6 4 6 16 19 16 19 6 18 6 18 9 10 9 10 5 18 8 10 8 9 8 9 13 22 23 13 22 23 13 22 23 2 14 24 2 14 24 2 14 24 1 15 25 1 15 25 1 15 25 3 26 27 3 26 27 3 26 27 7 19 7 19 5 9 5 9 -131.6705 -8.9811 110.4016 -12.7395 108.6015 -132.4564 -177.4554 -64.7955 60.2771 -60.063 61.3311 177.7391 2.8978 -116.4616 120.7979 -177.1037 63.5369 -59.2037 -0.0132 179.9915 179.9882 -0.0072 0.0131 -179.979 -179.9882 0.0196 179.9829 -0.0248 -0.0145 179.9778 0.022 179.973 -179.9805 -0.0296 -179.9495 0.0454 -1.8711 178.1238 -0.0463 179.9167 -178.0553 1.9076 -179.8025 0.1231 -0.0446 179.9957 -179.991 -0.0275 0.1959 -179.8406 26.8713 -90.1477 149.1518 147.3692 30.3502 -90.3503 -91.0976 151.8834 31.1829 83.633 -33.383 -157.2355 -158.6181 84.3659 -39.4865 -37.1721 -154.188 81.9595 -87.6669 154.2462 29.9822 29.2039 -88.8829 146.8531 151.6027 33.5159 -90.7481 -177.5905 62.2032 -57.3718 -60.4713 179.3224 59.7474 64.5686 -55.6377 -175.2127 -0.0093 -179.9637 179.9946 0.0402 -0.1417 179.9299 179.8047 -0.1238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9588 LenP2D= 31512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.16D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00302 0.00390 0.00600 0.00724 0.01240 0.01445 0.01489 0.01556 0.01740 0.01766 0.01889 0.01984 0.02147 0.02162 0.02236 0.02347 0.03022 0.03268 0.03689 0.04199 0.04464 0.05044 0.05186 0.05501 0.05594 0.05834 0.05964 0.06067 0.06361 0.06920 0.06985 0.07837 0.08512 0.09441 0.11574 0.12140 0.13694 0.14878 0.15739 0.15869 0.15971 0.15989 0.16111 0.16883 0.17363 0.18265 0.20933 0.21445 0.22215 0.23844 0.24450 0.24855 0.24899 0.24992 0.25198 0.25479 0.27196 0.29575 0.29666 0.30311 0.31891 0.33190 0.34044 0.34154 0.34227 0.34338 0.34374 0.34411 0.34487 0.35902 0.38202 0.38769 0.39324 0.40898 0.41715 0.43757 0.44980 0.45270 0.45293 0.45579 0.46021 0.46952 0.48638 0.50710 0.51554 0.52757 0.52910 0.53063 0.56562 0.61754 0.89108 0.93497 RFO step: Lambda=-1.38836154D-07. 1 2 3 0.00096898 0.00000119 0.00000000 0.00000186 0.00000161 0.00000161 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.82512 2.82119 2.78126 1.87105 2.77900 1.87060 2.37987 2.39790 2.77441 2.63808 2.74661 2.64787 2.66461 1.92437 2.61735 2.66333 1.93921 2.70134 2.51083 2.61628 1.92240 1.92072 2.91012 2.09063 2.90682 2.08141 2.07503 2.92268 2.09081 2.91556 2.09202 2.09428 2.08303 2.61589 2.76023 1.90368 1.91461 1.91374 2.18718 2.18731 1.89495 1.94689 2.15984 2.17634 2.01941 2.06182 2.18826 2.13447 2.02408 2.14739 2.09237 1.86546 1.84879 1.86107 2.00207 1.92384 1.95333 1.79554 1.92924 1.96383 1.94342 1.94583 1.88615 1.85562 1.95204 1.94190 1.80702 1.96762 1.93457 1.83604 1.90833 1.86415 1.97433 1.94814 1.92707 1.92545 1.95665 1.83665 1.91739 1.93489 1.89139 2.24445 1.91262 2.12580 2.20931 2.25961 1.81420 1.85565 2.29453 2.13287 2.14663 2.15819 1.97830 2.17463 2.02363 2.08487 -2.33915 -0.19683 1.88649 -0.20690 1.91846 -2.27937 3.01502 -1.30749 0.86655 -1.38177 0.76114 2.81348 -0.64076 -2.68432 1.37520 2.69882 0.65526 -1.56840 0.16922 -2.99924 3.14069 -0.02777 -0.13063 2.99977 -3.10208 0.02832 3.11052 -0.01943 -0.01525 3.13799 0.00341 3.12677 3.12900 -0.03083 3.13252 0.02070 0.15833 -2.95348 -0.01636 3.13641 2.94403 -0.18639 -3.11139 0.04178 -0.01692 3.11313 3.13059 -0.00044 -0.22178 2.93038 0.51984 -1.55667 2.61603 2.57289 0.49637 -1.61411 -1.50173 2.70494 0.59446 1.42064 -0.63860 -2.73031 -2.79594 1.42801 -0.66371 -0.68791 -2.74715 1.44432 -1.46310 2.73821 0.55217 0.52781 -1.55406 2.54308 2.64196 0.56009 -1.62595 3.02594 0.86022 -1.22980 -1.21751 2.89995 0.80993 0.97985 -1.18588 3.00729 0.01528 -3.11017 3.13217 0.00672 -0.00464 3.12529 3.11627 -0.03698 -0.00008 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00006 0.00001 -0.00002 -0.00006 -0.00003 0.00001 -0.00001 -0.00006 -0.00004 -0.00001 -0.00006 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00018 -0.00001 -0.00005 0.00003 0.00006 -0.00001 -0.00004 0.00003 0.00009 -0.00004 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00005 0.00001 0.00005 0.00004 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00010 -0.00003 -0.00007 -0.00002 -0.00003 -0.00005 -0.00007 -0.00008 -0.00003 -0.00006 -0.00020 -0.00019 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00006 0.00006 -0.00004 -0.00023 -0.00007 -0.00014 -0.00006 0.00010 0.00016 -0.00020 -0.00004 0.00007 0.00008 -0.00013 -0.00001 -0.00010 0.00016 0.00000 0.00000 -0.00003 0.00001 -0.00011 0.00011 0.00002 0.00003 -0.00018 -0.00011 -0.00009 0.00005 0.00028 0.00011 -0.00019 0.00005 0.00016 -0.00021 0.00006 -0.00005 0.00003 0.00003 -0.00008 0.00011 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00082 0.00061 0.00082 -0.00053 -0.00071 -0.00055 0.00114 0.00099 0.00100 -0.00148 -0.00133 -0.00132 -0.00085 -0.00082 -0.00072 0.00075 0.00078 0.00088 0.00031 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0.00045 0.00045 -0.00007 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00004 0.00010 0.00009 0.00002 0.00014 0.00033 -0.00009 0.00004 0.00022 -0.00005 0.00008 0.00026 0.00049 -0.00022 0.00041 -0.00030 -0.00077 -0.00062 0.00014 0.00029 -0.00039 -0.00002 -0.00003 0.00002 0.00009 -0.00004 -0.00003 0.00005 0.00020 -0.00002 0.00000 -0.00006 0.00003 -0.00001 -0.00010 -0.00005 -0.00004 0.00000 0.00000 0.00008 0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00006 -0.00004 -0.00007 -0.00009 -0.00008 0.00001 -0.00003 -0.00009 0.00007 0.00000 0.00010 -0.00018 -0.00006 -0.00004 -0.00002 0.00004 0.00000 0.00005 0.00015 0.00006 -0.00002 -0.00035 -0.00016 -0.00022 0.00001 0.00019 0.00015 -0.00025 -0.00015 0.00010 0.00013 0.00000 -0.00010 0.00004 0.00002 -0.00008 0.00000 -0.00003 -0.00003 -0.00002 0.00013 -0.00004 -0.00004 -0.00018 -0.00006 -0.00013 0.00010 0.00028 -0.00002 -0.00014 0.00039 0.00001 -0.00024 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00008 -0.00005 -0.00008 0.00002 0.00005 -0.00005 0.00002 0.00003 0.00127 0.00109 0.00137 -0.00081 -0.00108 -0.00088 0.00188 0.00184 0.00174 -0.00303 -0.00312 -0.00295 -0.00038 -0.00049 -0.00028 0.00166 0.00156 0.00177 0.00062 0.00122 -0.00114 -0.00054 -0.00169 -0.00155 0.00009 0.00022 0.00031 0.00017 -0.00088 -0.00101 -0.00050 0.00118 0.00070 0.00238 0.00083 0.00017 -0.00071 -0.00137 -0.00008 0.00012 0.00160 0.00180 -0.00036 -0.00023 0.00012 -0.00008 0.00048 0.00066 -0.00347 -0.00328 -0.00091 -0.00102 -0.00085 -0.00090 -0.00102 -0.00085 -0.00124 -0.00136 -0.00119 0.00043 0.00047 0.00047 0.00052 0.00056 0.00056 0.00046 0.00050 0.00050 0.00023 0.00054 0.00019 0.00020 0.00051 0.00016 0.00032 0.00063 0.00028 0.00095 0.00113 0.00127 0.00071 0.00089 0.00103 0.00097 0.00115 0.00128 0.00063 -0.00086 0.00118 -0.00030 -0.00146 -0.00159 0.00045 0.00032 2.82472 2.82118 2.78124 1.87107 2.77910 1.87056 2.37984 2.39796 2.77461 2.63806 2.74661 2.64781 2.66464 1.92437 2.61726 2.66328 1.93917 2.70134 2.51083 2.61636 1.92245 1.92076 2.91018 2.09062 2.90678 2.08139 2.07502 2.92274 2.09077 2.91549 2.09194 2.09420 2.08304 2.61586 2.76014 1.90375 1.91460 1.91384 2.18699 2.18724 1.89491 1.94687 2.15988 2.17634 2.01946 2.06197 2.18831 2.13445 2.02373 2.14723 2.09215 1.86547 1.84898 1.86122 2.00182 1.92369 1.95343 1.79566 1.92924 1.96373 1.94346 1.94585 1.88608 1.85562 1.95202 1.94187 1.80700 1.96776 1.93453 1.83601 1.90815 1.86409 1.97420 1.94824 1.92734 1.92543 1.95652 1.83704 1.91740 1.93465 1.89140 2.24441 1.91265 2.12583 2.20927 2.25962 1.81424 1.85564 2.29461 2.13282 2.14655 2.15822 1.97835 2.17458 2.02365 2.08490 -2.33787 -0.19574 1.88786 -0.20771 1.91738 -2.28025 3.01690 -1.30565 0.86829 -1.38480 0.75802 2.81052 -0.64114 -2.68481 1.37492 2.70049 0.65682 -1.56664 0.16984 -2.99802 3.13955 -0.02831 -0.13231 2.99821 -3.10199 0.02854 3.11083 -0.01926 -0.01613 3.13697 0.00291 3.12794 3.12970 -0.02845 3.13335 0.02087 0.15763 -2.95485 -0.01644 3.13653 2.94563 -0.18459 -3.11174 0.04155 -0.01680 3.11305 3.13106 0.00022 -0.22525 2.92710 0.51894 -1.55770 2.61517 2.57199 0.49535 -1.61496 -1.50297 2.70358 0.59327 1.42107 -0.63813 -2.72984 -2.79542 1.42856 -0.66315 -0.68745 -2.74665 1.44482 -1.46288 2.73875 0.55236 0.52801 -1.55355 2.54324 2.64229 0.56073 -1.62567 3.02689 0.86135 -1.22853 -1.21680 2.90084 0.81096 0.98081 -1.18473 3.00857 0.01591 -3.11103 3.13335 0.00642 -0.00610 3.12370 3.11672 -0.03667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.006705 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.207868e-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 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 11 14 13 28 15 31 17 19 11 16 17 17 18 29 16 20 30 19 20 20 32 33 12 21 13 22 23 14 24 15 25 26 27 18 19 1.495 1.4929 1.4718 0.9901 1.4706 0.9899 1.2594 1.2689 1.4682 1.396 1.4534 1.4012 1.4101 1.0183 1.385 1.4094 1.0262 1.4295 1.3287 1.3845 1.0173 1.0164 1.54 1.1063 1.5382 1.1014 1.0981 1.5466 1.1064 1.5428 1.1071 1.1082 1.1023 1.3843 1.4607 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 11 13 15 11 11 16 17 17 18 16 16 20 19 20 20 32 1 1 1 6 6 12 11 11 11 13 13 22 2 2 2 12 12 14 1 1 1 13 13 15 3 3 3 14 14 26 6 6 8 4 4 6 7 7 16 5 5 9 8 8 9 1 2 3 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 31 16 17 17 18 29 29 20 30 30 20 32 33 33 6 12 21 12 21 21 13 22 23 22 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 6 7 7 16 19 19 9 18 18 9 10 10 109.0729 109.6989 109.6491 125.316 125.3235 108.5725 111.5485 123.7499 124.6948 115.7039 118.1337 125.3779 122.296 115.971 123.0364 119.8842 106.8827 105.9278 106.6317 114.7103 110.2279 111.9177 102.8766 110.5375 112.519 111.3497 111.488 108.0687 106.3192 111.8439 111.2629 103.5344 112.7366 110.8427 105.1975 109.3392 106.8081 113.1205 111.62 110.4128 110.32 112.1081 105.2323 109.8584 110.8612 108.3689 128.5975 109.5851 121.7995 126.5841 129.4662 103.946 106.3209 131.4668 122.2042 122.9929 123.6554 113.3481 124.5973 115.9456 119.454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 14 14 14 11 11 11 28 28 28 31 31 31 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 29 29 17 17 29 29 20 20 30 30 16 16 30 30 20 20 19 19 32 32 33 33 1 1 1 6 6 6 21 21 21 11 11 11 22 22 22 23 23 23 2 2 2 12 12 12 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 14 14 14 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 19 19 20 20 20 20 20 20 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 15 15 15 15 15 18 18 18 18 19 19 19 6 12 21 13 15 25 12 14 24 14 26 27 1 12 21 1 12 21 8 18 8 18 4 7 4 7 4 6 4 6 16 19 16 19 6 18 6 18 9 10 9 10 5 18 8 10 8 9 8 9 13 22 23 13 22 23 13 22 23 2 14 24 2 14 24 2 14 24 1 15 25 1 15 25 1 15 25 3 26 27 3 26 27 3 26 27 7 19 7 19 5 9 5 -134.0232 -11.2775 108.0877 -11.8543 109.9196 -130.5984 172.7477 -74.9135 49.6499 -79.1696 43.6103 161.2003 -36.7128 -153.8003 78.793 154.6312 37.5437 -89.863 9.6955 -171.8436 179.9481 -1.591 -7.4843 171.8741 -177.736 1.6224 178.2194 -1.1133 -0.874 179.7933 0.1952 179.1506 179.2783 -1.7662 179.4801 1.1863 9.0718 -169.222 -0.9372 179.7032 168.6804 -10.6792 -178.2693 2.3937 -0.9697 178.369 179.3694 -0.0252 -12.7071 167.8983 29.7847 -89.1909 149.8873 147.4155 28.44 -92.4819 -86.0426 154.9818 34.06 81.3968 -36.5889 -156.4352 -160.1957 81.8187 -38.0277 -39.4144 -157.4 82.7536 -83.8296 156.8881 31.6371 30.2411 -89.0412 145.7078 151.3733 32.091 -93.16 173.3737 49.2868 -70.4622 -69.7584 166.1547 46.4057 56.1411 -67.9459 172.3051 0.8753 -178.1996 179.4601 0.3851 -0.2661 179.0658 178.5492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1374999999999 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061405 0.000000 3.638098 3.984213 0.000000 4.406544 5.248731 6.938209 0.000000 6.263535 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1.14299 1.03457 1.28252 0.35209 0.24225 0.42763 1.13229 0.85947 0.94338 0.91163 1.08812 1.16972 1.20753 0.28770 0.41197 0.40807 1.13229 0.85952 0.94580 0.89507 1.04908 1.27147 1.14503 0.26582 0.44172 0.39402 1.13243 0.85926 0.97010 0.83481 1.23515 1.07581 1.10280 0.37781 0.23997 0.38968 1.13244 0.85925 0.96921 0.84495 1.12601 1.25535 1.02610 0.27071 0.39027 0.35972 1.15908 0.83102 0.82047 0.69380 0.98507 0.97314 1.17283 0.09133 0.09443 0.41157 1.15907 0.83114 0.82266 0.73743 0.99009 0.99743 1.15789 0.16073 0.11108 0.43491 1.15898 0.83121 0.82320 0.70323 1.02201 0.98204 1.17598 0.15808 0.12902 0.42937 1.15959 0.83049 0.87643 0.69067 1.04720 1.00433 0.93639 0.12585 0.05572 0.27819 1.15901 0.83140 0.81702 0.72473 1.00400 0.96207 1.20510 0.20088 0.19795 0.51885 1.17437 0.81405 0.75473 0.53291 0.82486 0.76958 0.97030 0.02042 0.03511 0.16168 1.17419 0.81413 0.72952 0.62006 0.87704 0.94143 0.89878 0.06935 0.23907 0.13960 1.17434 0.81405 0.74510 0.54250 0.86454 0.86408 0.86526 0.13252 0.05041 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-4877.1982 -2044.2338 -395.6149 286.6660 -18.6588 -15.2509 89.9763 38.3396 10.9885 -972.1928 -878.8494 -445.5181 94.6271 21.6421 -34.6515 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 0 270.1374999999999 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113997 0.000000 3.773253 4.211811 0.000000 4.389520 5.172506 6.592044 0.000000 6.456650 9.066337 9.209887 5.501275 0.000000 2.380188 4.426808 5.468267 2.424953 4.676816 0.000000 4.565445 6.534829 7.288922 2.406788 3.097601 2.248885 0.000000 2.765307 5.708931 6.002296 4.846548 4.161918 2.505925 3.564351 0.000000 5.136715 8.049673 8.050151 5.930012 2.372562 4.151537 3.791954 2.424513 0.000000 4.713827 7.658137 7.453300 7.143627 4.715430 4.866055 5.489856 2.368653 2.343338 0.000000 1.494987 2.980151 4.659389 3.061977 6.087504 1.468152 3.671386 3.116877 5.244988 5.396070 0.000000 2.422825 2.409265 4.142180 2.953804 7.145382 2.533227 4.393281 4.526686 6.569147 6.803777 1.539971 0.000000 2.414825 1.471782 3.106078 4.487793 8.280096 3.691921 5.755596 5.088011 7.358233 7.126495 2.406957 1.538225 0.000000 1.492911 2.500415 2.473621 5.056175 7.750494 3.538898 5.685456 4.168634 6.491630 5.938338 2.433598 2.423157 1.546615 0.000000 2.476833 3.838696 1.470586 5.482665 7.780326 4.090689 5.923898 4.559843 6.611726 6.143206 3.424777 3.239010 2.578051 1.542846 0.000000 2.841107 5.475955 6.062068 3.530375 3.657931 1.396012 2.236399 1.385045 2.768893 3.613475 2.544398 3.825503 4.761932 4.209840 4.598897 0.000000 3.747106 5.268209 6.378684 1.259373 4.440564 1.453443 1.401191 3.669798 4.677875 5.920048 2.595294 3.073847 4.517344 4.698258 5.093726 2.313840 0.000000 4.179933 6.663364 7.146499 3.551098 2.407903 2.271695 1.410052 2.419744 2.414944 4.111527 3.683273 4.768038 5.901397 5.475394 5.698516 1.384270 2.324419 0.000000 5.257588 7.959989 8.147000 4.948353 1.268915 3.664328 2.617140 2.893163 1.429489 3.676467 5.002221 6.168359 7.202614 6.588510 6.694892 2.490953 3.756625 1.460653 0.000000 4.131063 7.102201 7.115355 5.869779 3.576960 3.714156 4.111689 1.409373 1.328676 1.384477 4.506601 5.903264 6.478351 5.477640 5.698867 2.366002 4.624738 2.727475 2.416282 0.000000 2.098972 2.903457 5.450448 3.511917 6.445288 2.121928 4.129927 3.431282 5.535621 5.572885 1.106314 2.206202 2.891357 3.054630 4.302271 2.996466 3.117639 4.105360 5.360268 4.765103 0.000000 2.923786 3.362973 4.028492 2.651256 6.885147 2.622129 4.107433 4.717069 6.536278 6.994847 2.185126 1.101435 2.193835 2.858271 3.135224 3.875845 2.851387 4.618564 6.006115 6.008925 3.083553 0.000000 3.352452 2.520012 5.054491 2.810895 7.604896 3.090565 4.679183 5.281522 7.225911 7.595618 2.207373 1.098057 2.193011 3.382716 4.288768 4.458664 3.285869 5.263415 6.707282 6.640623 2.447592 1.780202 0.000000 3.346121 2.138070 2.705599 4.980463 9.004338 4.515576 6.421782 5.984279 8.186223 7.993229 3.381564 2.214911 1.106408 2.198602 2.660670 5.612506 5.168242 6.670370 7.976611 7.345533 3.954637 2.458937 2.725796 0.000000 2.100041 2.606157 2.708468 6.048845 8.490371 4.403206 6.601822 4.623514 7.000962 6.089814 3.219529 3.346013 2.208910 1.107050 2.190291 4.923990 5.656282 6.260402 7.278549 5.860515 3.561169 3.918319 4.174454 2.785603 0.000000 2.642219 4.667124 2.148854 5.979676 7.410491 4.270203 5.981225 4.130744 6.041557 5.378367 3.837779 4.031200 3.517465 2.184088 1.108245 4.433086 5.377720 5.515105 6.308320 5.089344 4.690236 3.922613 5.119199 3.744100 2.581826 0.000000 2.824645 4.180860 2.056567 4.798048 7.345715 3.761156 5.334137 4.644446 6.497343 6.419906 3.357063 2.958277 2.743880 2.192410 1.102295 4.389058 4.504190 5.302138 6.363406 5.769848 4.380226 2.494442 3.984889 2.695779 3.105629 1.792541 0.000000 3.704405 0.990119 4.102148 6.125876 9.909888 5.308293 7.457347 6.374264 8.765093 8.167744 3.854667 3.284210 2.031965 2.811107 4.037948 6.281120 6.209343 7.518252 8.772007 7.740815 3.792575 4.136775 3.445745 2.357391 2.585934 4.860387 4.542906 0.000000 5.566496 7.401858 8.131960 2.770313 3.020936 3.234973 1.018335 4.496465 4.319436 6.253807 4.618719 5.197051 6.618784 6.636387 6.805727 3.216914 2.141449 2.158681 2.968233 4.870267 5.044717 4.819303 5.371337 7.218081 7.581346 6.877650 6.130604 8.340344 0.000000 2.076888 5.058247 5.283110 5.174755 5.175150 2.750626 4.305511 1.026187 3.361116 2.647799 2.859354 4.223262 4.489712 3.405297 3.900344 2.076486 4.118874 3.323593 3.908110 2.171196 3.166537 4.537276 5.057059 5.395120 3.710705 3.456917 4.199334 5.621785 5.288656 0.000000 4.091948 4.553260 0.989879 7.389482 9.692333 6.048779 7.950581 6.250941 8.327176 7.453767 5.181405 4.843978 3.670702 2.815570 2.030140 6.512855 7.088479 7.668207 8.581872 7.297424 5.870003 4.867529 5.757694 3.392394 2.664181 2.338372 2.873729 4.285521 8.835706 5.433261 0.000000 5.719243 8.673995 8.349683 7.915321 4.761451 5.727679 6.072569 3.278150 2.495108 1.017289 6.361656 7.768390 8.128835 6.931961 7.058132 4.406407 6.668515 4.663908 3.923305 2.045772 6.532645 7.912367 8.549653 8.980869 7.079886 6.240671 7.301651 9.183508 6.733744 3.653961 8.331733 0.000000 4.442453 7.241003 7.119457 7.432089 5.631381 5.052770 6.040386 2.598935 3.272687 1.016403 5.304375 6.701480 6.827138 5.572667 5.891579 3.967787 6.264331 4.728764 4.521971 2.117586 5.397726 7.011305 7.505484 7.709936 5.550966 5.127833 6.333719 7.658997 6.885600 2.489069 7.011955 1.760201 0.000000 0.5371670 0.2154367 0.1753074 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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9443 LenP2D= 30715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1037.01176760474 -1035.92038592655 1.091381678198 -1036.87143339029 -0.951047463747 -1037.32715757760 -0.455724187306 -1037.39079983882 -0.063642261223 -1037.46382735391 -0.073027515085 -1037.46944267557 -0.005615321663 -1037.47036610283 -0.000923427255 -1037.47046634553 -0.000100242706 -1037.47048225188 -0.000015906344 -1037.47057999887 -0.000097746993 -1037.47057849640 0.000001502470 -1037.47058068083 -0.000002184434 -1037.47058069533 -0.000000014493 -1037.47058075727 -0.000000061945 -1037.47058076242 -0.000000005152 -1037.47058076259 -0.000000000163 -1037.47058076261 -0.000000000021 -1037.47058076265 -0.000000000044 -1037.47058076 19 1.034596759316e+03 -5.779671674032e+03 2.031878023227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60898907e+00 2.82534171e+00 9.01172731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012063556 0.010780903 0.018155110 0.005529598 -0.023575824 0.019522645 0.012985326 0.003589029 -0.027797252 0.031341683 -0.044866366 -0.000957856 -0.057068118 -0.025617740 -0.018197086 -0.006070828 0.006257450 -0.000426373 0.025924362 -0.014223727 0.003540908 0.016336607 0.015358103 0.006148332 -0.006512057 0.018090108 0.001165633 0.001220045 0.016399073 0.002747330 0.006673596 -0.031207125 0.008889559 0.002223491 -0.006547862 -0.005998347 0.006410716 -0.000109780 -0.015139822 0.000216523 0.012316773 -0.011349126 -0.009431285 -0.000099443 0.005274374 0.009888705 0.000427732 0.002712244 -0.036851547 0.024520575 -0.002956689 -0.059925622 0.023395143 -0.010138330 0.043643006 -0.002034217 0.010161226 -0.001341380 -0.000663552 0.000195885 0.003001314 -0.004129268 0.005356392 -0.002855095 -0.000075119 -0.003461018 0.002917106 -0.001995834 0.000031044 -0.003281722 0.008504015 -0.010291716 0.005015138 0.003511839 0.005756760 -0.009235179 0.006036483 0.008086209 0.000491785 -0.003726693 -0.005380215 0.014890097 0.006413951 0.006208543 -0.001846479 -0.004467046 -0.001161888 0.007752330 -0.000199112 0.004232703 0.013183859 0.010756956 0.005849803 -0.004966579 -0.003985918 -0.001729637 0.001804161 0.001166492 0.000950659 0.059925622 0.015386648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.50455991035 -1037.50459414358 -0.000034233229 -1037.50459217840 0.000001965171 -1037.50459519251 -0.000003014100 -1037.50459519662 -0.000000004110 -1037.50459523120 -0.000000034584 -1037.50459523269 -0.000000001489 -1037.50459523286 -0.000000000171 -1037.50459523287 -0.000000000015 -1037.50459523285 0.000000000029 -1037.50459523 10 1.033004986307e+03 -5.680560692420e+03 1.983771083873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808251 -18.793371 -18.786241 -18.744927 -18.715865 -14.074989 -14.072967 -14.053965 -14.036429 -13.985408 -10.040562 -10.034835 -10.024234 -10.004224 -9.991703 -9.986813 -9.984369 -9.975834 -9.949651 -9.925491 -0.998550 -0.978596 -0.958329 -0.952951 -0.949942 -0.917957 -0.916008 -0.861607 -0.846058 -0.812020 -0.743204 -0.732138 -0.702353 -0.652622 -0.625129 -0.602651 -0.600145 -0.570923 -0.560917 -0.540357 -0.530258 -0.509732 -0.505272 -0.487381 -0.477517 -0.465264 -0.462465 -0.455596 -0.448964 -0.436369 -0.425923 -0.418399 -0.399515 -0.395447 -0.379576 -0.368659 -0.357303 -0.352752 -0.337292 -0.334979 -0.329555 -0.322575 -0.312209 -0.304431 -0.276341 -0.272130 -0.256693 -0.253096 -0.238784 -0.233410 -0.219389 -0.213545 -0.186595 -0.178518 -0.049195 -0.031592 -0.012132 -0.004138 0.015145 0.019705 0.036746 0.050089 0.061160 0.074776 0.076800 0.081736 0.089087 0.094579 0.096660 0.098848 0.108664 0.113565 0.125534 0.130408 0.142763 0.144265 0.157391 0.161484 0.169329 0.180966 0.187113 0.197196 0.198681 0.208449 0.216615 0.218155 0.227290 0.233052 0.235965 0.259514 0.261884 0.270801 0.278409 0.287175 0.294452 0.300995 0.309286 0.316165 0.331090 0.331818 0.336831 0.341338 0.345745 0.355631 0.367206 0.375051 0.379326 0.387126 0.390229 0.396502 0.410957 0.417779 0.428700 0.431525 0.441021 0.448381 0.466692 0.483968 0.488346 0.499093 0.516153 0.525815 0.531205 0.541347 0.543906 0.561409 0.586500 0.588763 0.615949 0.630496 0.644281 0.663133 0.671171 0.691620 0.702075 0.722528 0.734631 0.748442 0.769140 0.785919 0.795892 0.802035 0.804705 0.808854 0.812659 0.822347 0.836727 0.842706 0.850469 0.883894 0.889911 0.891614 0.911608 0.917758 0.921431 0.951077 0.958028 0.965628 0.976524 1.001011 1.014542 1.030774 1.044716 1.058767 1.079049 1.089114 1.099187 1.122732 1.140024 1.163447 1.176283 1.197365 1.200214 1.239472 1.302009 1.322000 1.368482 1.423123 1.436117 1.464058 1.526482 1.616614 1.675188 1.723680 1.740973 1.769505 22.302721 22.393630 22.402162 22.445208 22.485521 22.547448 22.560930 22.592694 22.636438 22.692998 31.426159 31.464342 31.472193 31.531023 31.537485 41.439444 41.496132 41.518944 41.553496 41.591561 29.117615 29.119164 29.118248 29.117605 29.117655 22.044326 22.044290 22.044426 22.046329 22.045663 15.958953 15.959671 15.960879 15.953925 15.957513 15.958305 15.959077 15.959051 15.952522 15.954599 2.058019 2.271023 2.556496 2.257807 2.383260 2.508563 2.275893 2.078394 2.070677 2.088025 1.767744 1.741370 1.907688 1.732877 1.684532 1.770766 1.777564 1.598735 1.612757 1.558861 1.596662 1.411035 1.797137 1.502065 1.423093 1.655917 1.454623 1.725321 1.604733 1.733988 1.390439 1.432106 1.403360 1.400748 1.697485 2.326170 1.319076 1.545274 1.520561 2.374926 2.111773 1.587169 2.064812 2.043543 1.855039 2.250828 1.943258 2.273984 2.290806 2.307960 2.080017 1.940794 2.352413 1.994508 2.148047 1.952644 2.103360 2.082161 1.535230 1.636497 1.594078 1.893513 1.784428 1.704606 1.516083 1.664002 1.921877 1.758033 1.648959 1.997749 1.879301 1.542410 1.996197 1.733691 2.212346 2.293946 1.653695 1.705296 1.996709 1.715143 1.535079 1.582410 2.294438 1.780029 1.736488 1.456984 1.827182 2.042325 1.448707 1.413112 1.635883 1.276740 1.730097 1.791795 2.188137 1.488492 1.778280 1.741864 2.356513 1.754491 1.682338 2.528226 1.831958 1.666110 2.220767 2.107123 1.879987 2.296239 1.818112 2.142418 2.358359 2.717192 2.611215 1.997833 2.131811 1.740855 2.035346 2.135800 2.131486 2.998259 1.946588 2.362285 2.124445 3.237280 2.205017 3.037801 2.292630 2.106644 2.318854 2.490230 2.383433 2.313322 2.287758 2.423651 2.315660 2.630455 2.578447 2.696404 2.651088 2.515284 2.688110 2.750712 2.743314 3.005700 2.795832 2.742508 2.927006 2.747349 2.848660 2.884810 2.850658 2.920429 2.908417 3.007098 2.789663 2.836995 2.866025 2.811416 2.790065 2.865707 2.869610 2.827730 2.883182 2.955483 2.728481 2.580772 2.865106 2.865560 2.836137 2.991860 2.914876 3.042051 2.836053 2.964143 3.518485 3.151995 3.430757 3.907098 3.683419 3.602667 4.269471 4.664757 5.108363 4.906516 5.213422 5.232541 57.400942 57.405079 57.411590 57.394973 57.403438 57.401578 57.400480 57.385430 57.378910 57.399185 80.072268 80.071933 80.073862 80.072248 80.073417 105.852544 105.849118 105.843514 105.844516 105.842602 1.033004986307D+03 PT5075.800S Wed Jun 7 05:50:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.313462 -0.419894 -0.399809 -0.217813 -0.234001 -0.232758 -0.402427 -0.413111 -0.004868 -0.621016 -0.058018 -0.503165 -0.138043 -0.159704 -0.367107 0.373698 0.133788 -0.004331 -0.012719 0.144844 0.288734 0.243012 0.309892 0.278844 0.254967 0.187611 0.253195 0.339721 0.348629 0.354340 0.339650 0.350868 0.300454 0.00000 -14.07499 -14.07297 -14.05397 -14.03643 -13.98541 -10.04056 -10.03484 -10.02423 -10.00422 -9.99170 -9.98681 -9.98437 -9.97583 -9.94965 -9.92549 -0.99855 -0.97860 -0.95833 -0.95295 -0.94994 -0.91796 -0.91601 -0.86161 -0.84606 -0.81202 -0.74320 -0.73214 -0.70235 -0.65262 -0.62513 -0.60265 -0.60014 -0.57092 -0.56092 -0.54036 -0.53026 -0.50973 -0.50527 -0.48738 -0.47752 -0.46526 -0.46246 -0.45560 -0.44896 -0.43637 -0.42592 -0.41840 -0.39952 -0.39545 -0.37958 -0.36866 -0.35730 -0.35275 -0.33729 -0.33498 -0.32955 -0.32257 -0.31221 -0.30443 -0.27634 -0.27213 -0.25669 -0.25310 -0.23878 -0.23341 -0.21939 -0.21355 -0.18659 -0.17852 -0.04920 -0.03159 -0.01213 -0.00414 0.01515 0.01971 0.03675 0.05009 0.06116 0.07478 0.07680 0.08174 0.08909 0.09458 0.09666 0.09885 0.10866 0.11356 0.12553 0.13041 0.14276 0.14426 0.15739 0.16148 0.16933 0.18097 0.18711 0.19720 0.19868 0.20845 0.21662 0.21815 0.22729 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0.11483 0.37466 -0.31759 -0.33032 0.14055 0.05096 0.52628 0.13559 0.03086 -0.44549 -0.56660 0.05222 0.00065 0.03189 -0.07877 -0.00256 0.14857 -0.07205 -0.03050 0.02541 -0.00663 0.03556 0.00063 0.00106 -0.00957 0.00207 0.00119 0.01667 -0.00966 -0.00694 0.00194 -0.02708 -0.01609 -0.00029 -0.00076 -0.00067 -0.00398 0.01346 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|33 H 1S|2S 1.13238 0.85939 0.93986 0.92122 1.07113 1.02246 1.31573 0.33763 0.28382 0.46082 1.13236 0.85944 0.94490 0.92520 1.10530 1.24995 1.08001 0.31428 0.48030 0.35901 1.13237 0.85949 0.94798 0.90812 1.05776 1.11841 1.25553 0.33155 0.32877 0.49101 1.13250 0.85920 0.97219 0.85586 1.19635 1.07585 1.11300 0.35821 0.28848 0.39993 1.13253 0.85917 0.97399 0.86345 1.10981 1.21759 1.04217 0.28932 0.40057 0.36384 1.15917 0.83100 0.82070 0.72447 0.97258 0.99552 1.12549 0.10053 0.17438 0.36468 1.15910 0.83115 0.82182 0.74723 0.97786 1.01332 1.13895 0.13608 0.18275 0.40575 1.15905 0.83121 0.82291 0.72244 1.00005 0.99110 1.15604 0.15270 0.16606 0.42104 1.15966 0.83046 0.87800 0.71335 1.05394 0.97657 0.92671 0.16268 0.11441 0.23488 1.15905 0.83138 0.81865 0.73053 1.01623 0.99571 1.14623 0.22930 0.25187 0.44173 1.17452 0.81406 0.75524 0.56369 0.81377 0.72130 0.97169 0.01958 0.01696 0.17375 1.17423 0.81413 0.72910 0.63643 0.83923 0.92527 0.92779 0.03390 0.18962 0.21425 1.17445 0.81403 0.74212 0.58830 0.90274 0.86670 0.77663 0.18610 0.05820 0.03860 1.17454 0.81393 0.75399 0.53456 0.71641 0.92135 0.88887 0.08202 0.07391 0.10263 1.17443 0.81422 0.74664 0.61869 0.75241 0.94290 0.88868 0.07346 0.25253 0.11851 1.17419 0.81420 0.76107 0.20020 0.88887 0.84637 0.87925 -0.05464 -0.02958 0.14809 1.17443 0.81436 0.78115 0.14226 0.84510 0.84011 0.81922 0.13566 0.11641 0.17185 1.17418 0.81411 0.74747 0.36910 0.93575 0.81853 0.88593 -0.01683 0.03468 0.19037 1.17447 0.81410 0.78532 0.23749 0.87966 0.84377 0.78712 0.13531 0.16737 0.16406 1.17442 0.81443 0.78118 0.17238 0.85462 0.84916 0.82838 0.19839 0.02820 0.14338 0.51424 0.20556 0.50783 0.23900 0.50540 0.19557 0.51275 0.22348 0.51600 0.24502 0.51306 0.26991 0.51516 0.24323 0.48833 0.16674 0.48026 0.16817 0.47329 0.16236 0.48892 0.16583 0.48365 0.16349 0.49335 0.19665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.344444 -0.450751 -0.430994 -0.251593 -0.252437 -0.268512 -0.414022 -0.422589 -0.050665 -0.620668 -0.024550 -0.483955 -0.147872 -0.062206 -0.382477 0.371988 0.159469 0.046722 0.011328 0.155463 0.280197 0.253170 0.299028 0.263771 0.238983 0.217037 0.241608 0.344926 0.351572 0.364351 0.345256 0.352859 0.310006 0.00000 3.34068999e+00 2.71036284e+00 1.33281865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4912 6.8891 3.3877 11.4471 -138.9707 -104.5524 -117.6965 9.0106 -2.1416 8.1816 -18.5642 15.8542 2.7100 9.0106 -2.1416 8.1816 273.0484 90.2975 27.7966 -21.7655 31.7872 61.4987 -29.6475 -1.2729 38.2081 -8.4031 -5844.9304 -1704.7373 -671.7255 187.8842 180.2274 87.6994 -42.4110 176.1306 -60.7329 -947.0653 -1073.7111 -371.6662 73.2351 -27.0127 -26.1610 0 -1037.5045952 3.976E-9 3.832E-5 -13.8020173,11.7871899,2.0148274,6.6991628,-1.5922199,6.0828237 C01 [X(C10H13N5O5)] 3.34069 2.7103628 1.3328187 @ 0.000003809 -0.000075401 -0.000021011 0.000008983 -0.000003901 -0.000008891 -0.000002929 0.000014445 0.000079724 0.000001134 -0.000016511 -0.000009515 -0.000055239 -0.000017171 -0.000025436 -0.000020540 -0.000051915 -0.000056751 0.000009833 -0.000063369 0.000075712 -0.000013575 -0.000025280 -0.000098389 -0.000007012 -0.000071820 0.000003769 0.000050024 0.000023798 -0.000029522 0.000061306 0.000122251 0.000006450 -0.000020992 0.000042113 -0.000032362 -0.000003293 -0.000040915 -0.000046952 0.000008019 0.000033854 0.000074578 0.000009894 0.000004200 -0.000060929 -0.000020904 0.000034308 0.000037384 -0.000013299 0.000102692 -0.000001386 -0.000016782 0.000007182 -0.000051556 0.000099123 0.000086373 0.000074110 0.000020401 0.000001440 0.000022122 -0.000013126 -0.000021175 -0.000009031 0.000003068 -0.000022524 0.000011530 -0.000001921 0.000000017 0.000002347 0.000001904 0.000016737 0.000013596 -0.000017261 -0.000031859 -0.000011392 0.000026789 -0.000009985 0.000014704 -0.000033499 -0.000000682 0.000018054 -0.000006051 0.000001807 -0.000002998 0.000012838 0.000011246 -0.000021337 -0.000015525 -0.000025443 0.000054451 -0.000020116 0.000004401 -0.000045044 -0.000022509 -0.000012670 0.000007385 -0.000012550 -0.000016247 0.000036588 270.1374999999999 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000073318 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1374999999999 0 1 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23189.inp" -scrdir="/scratch/" chk=000073318-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 000073318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000066 0.049016 0.013238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.301915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.2799996781 226 532 226 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1374999999999 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113997 0.000000 3.773253 4.211811 0.000000 4.389520 5.172505 6.592043 0.000000 6.456651 9.066337 9.209888 5.501275 0.000000 2.380189 4.426807 5.468268 2.424953 4.676816 0.000000 4.565445 6.534829 7.288922 2.406788 3.097601 2.248884 0.000000 2.765306 5.708930 6.002296 4.846548 4.161919 2.505925 3.564351 0.000000 5.136715 8.049673 8.050152 5.930013 2.372563 4.151537 3.791954 2.424513 0.000000 4.713827 7.658137 7.453301 7.143627 4.715430 4.866055 5.489856 2.368652 2.343338 0.000000 1.494986 2.980151 4.659389 3.061978 6.087504 1.468153 3.671387 3.116877 5.244988 5.396069 0.000000 2.422825 2.409264 4.142180 2.953804 7.145383 2.533228 4.393282 4.526686 6.569148 6.803777 1.539971 0.000000 2.414826 1.471782 3.106078 4.487794 8.280097 3.691922 5.755596 5.088011 7.358234 7.126495 2.406958 1.538225 0.000000 1.492911 2.500415 2.473621 5.056176 7.750495 3.538898 5.685457 4.168634 6.491630 5.938338 2.433598 2.423157 1.546616 0.000000 2.476833 3.838696 1.470586 5.482665 7.780327 4.090689 5.923898 4.559843 6.611726 6.143206 3.424776 3.239010 2.578051 1.542846 0.000000 2.841107 5.475955 6.062068 3.530376 3.657931 1.396012 2.236399 1.385045 2.768893 3.613474 2.544398 3.825503 4.761933 4.209840 4.598897 0.000000 3.747106 5.268208 6.378684 1.259374 4.440564 1.453443 1.401190 3.669798 4.677875 5.920048 2.595294 3.073847 4.517345 4.698258 5.093726 2.313839 0.000000 4.179932 6.663363 7.146499 3.551099 2.407904 2.271695 1.410052 2.419744 2.414944 4.111526 3.683273 4.768038 5.901397 5.475394 5.698516 1.384269 2.324419 0.000000 5.257588 7.959989 8.147000 4.948354 1.268916 3.664328 2.617140 2.893163 1.429489 3.676466 5.002221 6.168359 7.202614 6.588510 6.694892 2.490953 3.756625 1.460653 0.000000 4.131063 7.102201 7.115355 5.869779 3.576960 3.714155 4.111688 1.409373 1.328676 1.384477 4.506601 5.903264 6.478352 5.477640 5.698867 2.366002 4.624737 2.727475 2.416281 0.000000 2.098972 2.903457 5.450448 3.511916 6.445288 2.121927 4.129927 3.431282 5.535621 5.572885 1.106313 2.206201 2.891358 3.054630 4.302271 2.996466 3.117639 4.105360 5.360268 4.765103 0.000000 2.923786 3.362972 4.028492 2.651255 6.885147 2.622129 4.107433 4.717069 6.536278 6.994847 2.185126 1.101435 2.193835 2.858272 3.135225 3.875845 2.851387 4.618563 6.006115 6.008925 3.083552 0.000000 3.352452 2.520011 5.054491 2.810895 7.604897 3.090566 4.679184 5.281523 7.225912 7.595618 2.207374 1.098058 2.193011 3.382716 4.288768 4.458664 3.285869 5.263416 6.707282 6.640624 2.447592 1.780202 0.000000 3.346121 2.138070 2.705598 4.980464 9.004339 4.515576 6.421783 5.984279 8.186224 7.993229 3.381565 2.214911 1.106407 2.198602 2.660669 5.612506 5.168242 6.670370 7.976612 7.345533 3.954637 2.458938 2.725796 0.000000 2.100041 2.606157 2.708468 6.048845 8.490371 4.403206 6.601822 4.623513 7.000962 6.089814 3.219528 3.346012 2.208910 1.107050 2.190291 4.923989 5.656281 6.260401 7.278548 5.860514 3.561169 3.918319 4.174454 2.785603 0.000000 2.642219 4.667124 2.148854 5.979676 7.410491 4.270204 5.981225 4.130744 6.041558 5.378367 3.837779 4.031200 3.517466 2.184088 1.108245 4.433086 5.377720 5.515105 6.308320 5.089344 4.690237 3.922614 5.119199 3.744101 2.581826 0.000000 2.824645 4.180860 2.056567 4.798048 7.345715 3.761157 5.334137 4.644446 6.497343 6.419906 3.357063 2.958277 2.743880 2.192410 1.102294 4.389058 4.504190 5.302138 6.363406 5.769847 4.380226 2.494443 3.984890 2.695780 3.105629 1.792541 0.000000 3.704405 0.990119 4.102148 6.125876 9.909888 5.308293 7.457347 6.374264 8.765093 8.167744 3.854667 3.284209 2.031965 2.811107 4.037948 6.281120 6.209343 7.518252 8.772007 7.740814 3.792575 4.136775 3.445745 2.357391 2.585934 4.860387 4.542906 0.000000 5.566496 7.401857 8.131960 2.770313 3.020936 3.234972 1.018335 4.496465 4.319437 6.253807 4.618719 5.197052 6.618784 6.636387 6.805727 3.216914 2.141448 2.158681 2.968234 4.870267 5.044717 4.819303 5.371337 7.218081 7.581345 6.877650 6.130604 8.340343 0.000000 2.076888 5.058247 5.283110 5.174755 5.175150 2.750626 4.305511 1.026186 3.361116 2.647799 2.859353 4.223262 4.489713 3.405297 3.900344 2.076486 4.118873 3.323592 3.908110 2.171195 3.166537 4.537276 5.057059 5.395120 3.710705 3.456917 4.199333 5.621785 5.288656 0.000000 4.091948 4.553260 0.989879 7.389482 9.692334 6.048780 7.950581 6.250941 8.327177 7.453768 5.181405 4.843978 3.670701 2.815570 2.030140 6.512856 7.088479 7.668207 8.581872 7.297425 5.870003 4.867530 5.757694 3.392394 2.664182 2.338373 2.873729 4.285521 8.835706 5.433261 0.000000 5.719243 8.673995 8.349684 7.915322 4.761452 5.727679 6.072569 3.278150 2.495108 1.017290 6.361656 7.768390 8.128836 6.931962 7.058133 4.406407 6.668515 4.663908 3.923305 2.045773 6.532645 7.912367 8.549654 8.980870 7.079886 6.240672 7.301651 9.183508 6.733744 3.653961 8.331733 0.000000 4.442453 7.241003 7.119457 7.432090 5.631381 5.052771 6.040387 2.598935 3.272687 1.016404 5.304375 6.701480 6.827139 5.572667 5.891579 3.967788 6.264331 4.728764 4.521971 2.117587 5.397727 7.011305 7.505484 7.709936 5.550966 5.127833 6.333719 7.658997 6.885600 2.489070 7.011956 1.760201 0.000000 C10H13N5O5 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 0 270.1374999999999 AuxInfo=1/0/N:12,15,13,14,11,18,16,19,20,17,10,7,8,9,6,3,2,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,14.2,18.1,19.1/rA:33OOOO1O1NNNN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s11;s2s12;s1s13;s3s14;s6s8;s4s6s7;s7s16;s5s9s18;s8s9s10;s11;s12;s12;s13;s14;s15;s15;s2;s7;s8;s3;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5371671 0.2154367 0.1753074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9443 LenP2D= 30715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 217 217 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1037.04771942692 -1035.93971576798 1.108003658938 -1036.91937266112 -0.979656893132 -1037.40226684229 -0.482894181173 -1037.38971997421 0.012546868076 -1037.46331195015 -0.073591975941 -1037.50324438886 -0.039932438703 -1037.50417879301 -0.000934404159 -1037.50449161822 -0.000312825206 -1037.50453549538 -0.000043877157 -1037.50454397599 -0.000008480615 -1037.50451247167 0.000031504323 -1037.50451282787 -0.000000356202 -1037.50451274417 0.000000083704 -1037.50451291639 -0.000000172220 -1037.50451293484 -0.000000018450 -1037.50451293535 -0.000000000516 -1037.50451293543 -0.000000000074 -1037.50451293549 -0.000000000058 -1037.50451293546 0.000000000026 -1037.50451294 20 1.033005263176e+03 -5.680561308967e+03 1.983771533178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858036. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.09D+02 1.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.71D+02 2.80D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D+00 9.68D-02. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.36D-04 2.51D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.53D-07 2.61D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.27D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.19D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.95D-15 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.247 3.887 178.230 -14.968 13.538 99.391 379.672 -9.856 342.645 -53.064 46.108 171.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.700S Wed Jun 7 06:00:42 2017 -18.80823 -18.79336 -18.78624 -18.74492 -18.71586 -14.07499 -14.07296 -14.05396 -14.03643 -13.98542 -10.04055 -10.03484 -10.02422 -10.00422 -9.99170 -9.98681 -9.98436 -9.97583 -9.94965 -9.92548 -0.99855 -0.97859 -0.95832 -0.95295 -0.94994 -0.91795 -0.91600 -0.86160 -0.84606 -0.81202 -0.74320 -0.73213 -0.70235 -0.65262 -0.62513 -0.60265 -0.60014 -0.57092 -0.56092 -0.54035 -0.53026 -0.50973 -0.50527 -0.48738 -0.47751 -0.46526 -0.46246 -0.45559 -0.44896 -0.43636 -0.42592 -0.41840 -0.39951 -0.39544 -0.37957 -0.36866 -0.35730 -0.35275 -0.33729 -0.33498 -0.32955 -0.32257 -0.31221 -0.30443 -0.27634 -0.27212 -0.25669 -0.25309 -0.23878 -0.23341 -0.21939 -0.21355 -0.18659 -0.17851 -0.04919 -0.03159 -0.01212 -0.00413 0.01515 0.01972 0.03675 0.05010 0.06117 0.07479 0.07680 0.08176 0.08909 0.09458 0.09666 0.09885 0.10867 0.11357 0.12554 0.13043 0.14278 0.14427 0.15740 0.16150 0.16934 0.18101 0.18713 0.19721 0.19870 0.20846 0.21659 0.21830 0.22730 0.23305 0.23599 0.25952 0.26184 0.27090 0.27847 0.28720 0.29448 0.30106 0.30931 0.31618 0.33112 0.33183 0.33689 0.34133 0.34578 0.35567 0.36722 0.37507 0.37940 0.38715 0.39019 0.39656 0.41099 0.41776 0.42870 0.43153 0.44105 0.44836 0.46669 0.48398 0.48838 0.49910 0.51612 0.52583 0.53121 0.54136 0.54388 0.56142 0.58649 0.58879 0.61598 0.63051 0.64429 0.66314 0.67115 0.69165 0.70213 0.72253 0.73464 0.74845 0.76914 0.78591 0.79591 0.80202 0.80469 0.80886 0.81266 0.82234 0.83673 0.84271 0.85051 0.88392 0.88992 0.89163 0.91163 0.91778 0.92145 0.95109 0.95802 0.96562 0.97654 1.00102 1.01456 1.03080 1.04473 1.05876 1.07906 1.08913 1.09920 1.12274 1.14004 1.16345 1.17629 1.19736 1.20023 1.23950 1.30201 1.32201 1.36858 1.42317 1.43615 1.46407 1.52655 1.61662 1.67518 1.72371 1.74099 1.76954 22.30273 22.39364 22.40217 22.44521 22.48553 22.54746 22.56094 22.59269 22.63645 22.69301 31.42616 31.46435 31.47220 31.53102 31.53749 41.43946 41.49613 41.51896 41.55350 41.59156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.344618 -0.450796 -0.431027 -0.251655 -0.252449 -0.268969 -0.413964 -0.422988 -0.050790 -0.620723 -0.023796 -0.484088 -0.147608 -0.062329 -0.382460 0.372566 0.159585 0.046449 0.011519 0.155645 0.280109 0.253124 0.298975 0.263680 0.239006 0.217028 0.241584 0.344928 0.351562 0.364361 0.345251 0.352863 0.310024 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 N N N N N C C C C C C C C C C -0.344618 -0.105868 -0.085776 -0.251655 -0.252449 -0.268969 -0.062403 -0.058627 -0.050790 0.042164 0.256313 0.068011 0.116072 0.176677 0.076152 0.372566 0.159585 0.046449 0.011519 0.155645 0.00000 3.23030833e+00 -2.97165247e+00 -1.00848739e+00 2.03246576e+02 3.88749216e+00 1.78229529e+02 -1.49675275e+01 1.35376298e+01 9.93906948e+01 -8.6122 -7.8263 0.0002 0.0005 0.0007 5.5206 18.0131 23.3683 59.5350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7175 23.2990 59.5333 79.9169 97.4069 102.1632 118.2615 151.7278 202.8812 206.1112 216.8877 231.4851 253.8335 261.3496 271.8621 279.8460 289.0634 290.0013 329.4390 344.0715 407.9081 413.4348 443.6043 485.8240 496.6297 519.1978 550.9867 596.7266 600.6546 611.5803 625.0027 648.6633 659.1918 682.0454 695.9313 733.1414 744.4217 747.7163 825.3890 835.1895 844.8930 853.9142 883.2855 926.7875 951.0366 973.5493 975.7577 986.8543 1028.3947 1046.3629 1058.1385 1082.1881 1104.8676 1142.0825 1145.5700 1165.3899 1168.1952 1198.0541 1245.3920 1253.0996 1266.1686 1283.2367 1292.3724 1310.5062 1314.5388 1320.9539 1330.9441 1349.8481 1363.7438 1380.5347 1395.5506 1423.1171 1444.9215 1471.0635 1524.8003 1571.0313 1591.1043 1626.9064 1655.9792 1689.1630 2994.8716 3009.9571 3013.8336 3025.1077 3066.7410 3091.2834 3144.0071 3474.3050 3551.7150 3570.4352 3573.8219 3615.4115 3704.3145 7.0309 5.9017 8.1736 4.5608 7.6427 3.5845 5.0452 7.6215 5.4016 5.3234 6.4014 4.1398 1.8376 1.2003 1.2425 7.0253 3.9575 1.9516 3.7469 8.3705 2.9764 4.4863 6.9163 3.2654 5.0734 1.1439 7.7516 1.5313 2.8461 8.0080 3.7483 3.2724 1.3750 7.8022 9.8139 7.2986 10.6318 4.6638 4.8495 2.8686 5.8571 4.9908 2.6233 3.0324 3.0745 2.3931 3.8115 3.0980 3.1017 1.6887 2.9393 1.8572 4.2129 2.9073 1.5085 1.5792 3.1155 1.3884 1.3134 1.7904 1.5648 1.4895 1.4350 2.2456 1.3916 1.7370 1.3895 1.4136 1.2390 1.4275 3.6789 6.1798 1.0981 1.0818 5.9034 4.5972 2.1620 2.2859 8.3934 10.4449 1.0654 1.0856 1.0874 1.0866 1.0652 1.1002 1.1023 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