Gaussian 09 GINC-KIMIK2065 CBGUSER 000291918 EM64L-G09RevD.01 10-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 320.1729999999998 0 1 AuxInfo=1/0/N:24,23,22,16,17,19,20,18,13,21,12,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;s12;s8s11;s9s11;s12;s13;s17;s14;s15;s10s19s20;s16s18;s13;s18;s7;s16;s17;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1637.inp" -scrdir="/scratch/" chk=000291918.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 000291918 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 23 23 23 24 24 24 8 9 8 9 10 10 11 12 25 14 15 21 14 15 13 16 17 23 19 20 22 26 18 27 22 24 21 28 21 29 30 31 32 33 34 35 36 1.2151 1.2153 1.2318 1.2169 1.2184 1.2187 1.35 1.4481 1.0492 1.4584 1.4789 1.4685 1.4537 1.448 1.4129 1.4067 1.4021 1.4887 1.3996 1.3852 1.3894 1.0912 1.4013 1.0903 1.4091 1.4912 1.3982 1.1082 1.4114 1.1056 1.0896 1.0992 1.1069 1.0985 1.1014 1.0994 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 1 1 3 2 2 4 5 5 6 7 7 14 7 7 13 12 12 17 8 8 11 9 9 11 12 12 22 13 13 18 17 17 22 14 14 21 15 15 21 10 10 19 16 16 18 13 13 13 31 31 32 18 18 18 34 34 35 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 25 25 3 14 14 4 15 15 6 21 21 14 15 15 13 16 16 17 23 23 11 19 19 11 20 20 22 26 26 18 27 27 22 24 24 21 28 28 21 29 29 19 20 20 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 126.1969 119.5117 114.2633 123.8709 118.2013 117.9277 125.8112 117.0979 117.0228 125.521 117.2629 117.216 119.9318 124.2351 115.6552 120.2898 118.3884 121.1916 118.0999 121.0538 120.8243 122.4341 117.0232 120.5404 122.0629 116.4045 121.4034 119.6187 120.2136 120.1677 121.2013 119.1974 119.5961 119.6604 120.2142 120.123 120.4663 119.8164 119.7173 119.9404 120.8254 119.2149 120.0941 119.6298 120.2318 120.2253 119.8282 119.9459 112.8816 110.0248 112.9106 106.3894 106.7407 107.5356 110.849 112.6399 112.3666 107.0128 106.9965 106.6311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 25 25 11 11 25 25 1 1 3 3 2 2 4 4 5 5 6 6 7 7 15 15 7 7 14 14 7 7 16 16 7 7 13 13 12 12 23 23 12 12 12 17 17 17 8 8 11 11 9 9 11 11 12 12 26 26 13 13 27 27 17 17 24 24 17 17 17 22 22 22 14 14 28 28 15 15 29 29 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 21 21 21 21 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 23 23 23 23 23 23 19 19 19 19 20 20 20 20 22 22 22 22 18 18 18 18 22 22 22 22 24 24 24 24 24 24 21 21 21 21 21 21 21 21 14 15 14 15 13 16 13 16 11 19 11 19 11 20 11 20 19 20 19 20 8 19 8 19 9 20 9 20 17 23 17 23 22 26 22 26 18 27 18 27 31 32 33 31 32 33 21 28 21 28 21 29 21 29 18 30 18 30 22 24 22 24 16 30 16 30 34 35 36 34 35 36 10 20 10 20 10 19 10 19 -170.5958 4.3392 11.4509 -173.6142 -112.5814 71.5171 65.4649 -110.4366 -175.534 5.0229 4.3659 -175.0772 -137.7772 46.3023 45.0467 -130.8738 1.9195 179.5044 -178.2048 -0.6199 -16.9736 162.4505 167.6709 -12.905 24.2334 -160.048 -160.6357 15.083 -175.3077 6.386 0.4772 -177.8291 175.7851 -4.2786 -0.0779 179.8584 -0.6624 -179.8273 177.6479 -1.5169 -175.8349 65.4936 -54.651 5.9049 -112.7665 127.0889 -177.5601 2.5141 2.9856 -176.9402 168.7663 -9.6243 -7.1832 174.4262 -0.1497 179.5568 179.9139 -0.3795 0.4494 179.8799 179.611 -0.9585 -0.0316 -179.7378 -179.4625 0.8312 -85.682 154.4459 33.9847 93.7459 -26.1263 -146.5875 -176.7467 5.683 3.1792 -174.3911 178.7928 -3.6257 -2.7906 174.7909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 12073 LenP2D= 38560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00415 0.00786 0.00789 0.00882 0.01076 0.01524 0.01540 0.01546 0.01570 0.01658 0.01673 0.01723 0.01940 0.01980 0.02024 0.02036 0.02065 0.02094 0.02098 0.02109 0.02133 0.02145 0.02525 0.03599 0.04969 0.07136 0.07177 0.07293 0.07307 0.09590 0.09781 0.09956 0.15748 0.15873 0.15970 0.15975 0.15998 0.15999 0.16000 0.16001 0.16009 0.16024 0.16036 0.16575 0.21437 0.22400 0.23373 0.23436 0.23682 0.23907 0.24393 0.24683 0.24932 0.24968 0.24973 0.24999 0.25006 0.25032 0.25153 0.25569 0.26109 0.26952 0.32078 0.32846 0.32927 0.33152 0.33367 0.33534 0.33566 0.33712 0.33756 0.33793 0.33872 0.34681 0.34762 0.34774 0.34871 0.35346 0.36670 0.37375 0.37770 0.40151 0.40882 0.41545 0.42457 0.43514 0.43897 0.44992 0.45201 0.45505 0.47166 0.47687 0.51185 0.61195 0.64281 0.90266 0.95531 0.96002 0.96484 0.96836 0.99990 RFO step: Lambda=-1.51750879D-07. 1 2 0.00065789 0.00000024 0.00000023 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.42975 2.43864 2.48342 2.43859 2.44071 2.44257 2.58077 2.70492 1.96750 2.77418 2.80075 2.78607 2.75722 2.74027 2.69296 2.67708 2.66978 2.86361 2.65517 2.63771 2.65802 2.07058 2.68068 2.07285 2.68151 2.86635 2.64958 2.06612 2.66719 2.06665 2.07047 2.08268 2.08923 2.09381 2.09294 2.08527 2.08627 2.24949 1.96231 2.06365 2.13276 2.08222 2.06820 2.17600 2.05585 2.05043 2.17458 2.05677 2.05183 2.10977 2.17542 1.99752 2.06717 2.10349 2.10939 2.05411 2.10839 2.12016 2.12462 2.02373 2.13454 2.11701 2.01385 2.14559 2.09323 2.09707 2.09258 2.13933 2.06681 2.07696 2.06230 2.10929 2.11143 2.08525 2.09191 2.10596 2.08085 2.09969 2.10171 2.08648 2.08285 2.11316 2.10791 2.08501 2.09023 1.93625 1.93371 1.95916 1.88746 1.87176 1.87228 1.93669 1.94674 1.94663 1.87313 1.87111 1.88606 -2.74874 0.35757 0.25528 -2.92160 -2.49436 0.73157 0.79162 -2.26563 3.01502 -0.10145 -0.12996 3.03675 -2.62301 0.63952 0.56216 -2.45850 0.00513 3.10710 -3.14000 -0.03803 -0.12267 2.99220 3.05081 -0.11751 0.30968 -2.96215 -2.86517 0.14618 -3.06777 0.10822 -0.01081 -3.11801 3.07191 -0.04300 0.01671 -3.09820 0.00130 -3.12587 3.10825 -0.01892 3.05024 0.95359 -1.13913 -0.05564 -2.15229 2.03817 3.13503 0.00515 0.01872 -3.11116 2.94387 -0.15144 -0.07458 3.11330 -0.01293 3.13811 3.10205 -0.03010 0.00231 3.12485 3.12940 -0.03125 0.00353 3.13565 -3.11899 0.01313 -1.49864 2.69703 0.58626 1.62337 -0.46415 -2.57492 -3.11843 0.06349 0.01135 -3.08991 -3.13801 -0.03666 -0.04275 3.05859 -0.00004 -0.00006 0.00017 0.00008 0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00013 -0.00005 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00013 0.00012 0.00008 0.00010 -0.00012 0.00011 0.00011 -0.00021 -0.00019 -0.00023 0.00008 0.00013 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 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-0.00011 0.00003 0.00000 0.00015 0.00017 -0.00011 -0.00009 -0.00006 -0.00002 -0.00007 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00010 0.00007 0.00012 0.00009 -0.00021 -0.00021 -0.00020 -0.00023 -0.00023 -0.00023 0.00012 0.00005 0.00014 0.00008 -0.00008 -0.00001 -0.00010 -0.00003 -0.00006 -0.00006 0.00013 0.00004 -0.00002 0.00000 -0.00008 0.00008 -0.00003 -0.00025 -0.00008 -0.00007 -0.00002 0.00005 -0.00004 -0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00011 0.00007 0.00008 0.00010 -0.00011 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00007 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00006 0.00006 0.00000 -0.00005 0.00006 0.00005 -0.00010 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00006 -0.00005 -0.00002 0.00008 -0.00002 -0.00006 0.00004 0.00003 -0.00007 -0.00001 0.00004 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-0.00060 -0.00013 0.00000 -0.00006 0.00007 0.00009 0.00026 -0.00022 -0.00005 -0.00003 0.00004 -0.00003 0.00004 -0.00005 -0.00008 -0.00004 -0.00008 0.00012 0.00005 0.00015 0.00008 -0.00120 -0.00116 -0.00118 -0.00124 -0.00120 -0.00121 0.00022 0.00018 0.00009 0.00005 -0.00008 -0.00004 -0.00025 -0.00021 2.42974 2.43859 2.48367 2.43875 2.44076 2.44267 2.58057 2.70512 1.96758 2.77371 2.80048 2.78578 2.75727 2.74045 2.69288 2.67704 2.66981 2.86357 2.65515 2.63764 2.65804 2.07057 2.68068 2.07284 2.68152 2.86636 2.64956 2.06616 2.66726 2.06667 2.07048 2.08267 2.08924 2.09380 2.09295 2.08528 2.08626 2.24934 1.96225 2.06380 2.13275 2.08221 2.06822 2.17589 2.05589 2.05050 2.17449 2.05682 2.05187 2.10977 2.17538 1.99756 2.06720 2.10336 2.10950 2.05407 2.10835 2.12025 2.12466 2.02378 2.13446 2.11708 2.01395 2.14545 2.09317 2.09708 2.09263 2.13931 2.06682 2.07697 2.06234 2.10930 2.11139 2.08536 2.09182 2.10594 2.08098 2.09962 2.10164 2.08656 2.08289 2.11304 2.10789 2.08504 2.09021 1.93626 1.93355 1.95919 1.88752 1.87184 1.87227 1.93667 1.94673 1.94665 1.87311 1.87113 1.88607 -2.74886 0.35764 0.25460 -2.92209 -2.49381 0.73200 0.79277 -2.26460 3.01574 -0.10066 -0.12924 3.03755 -2.62344 0.63882 0.56158 -2.45936 0.00508 3.10709 -3.14002 -0.03802 -0.12262 2.99217 3.05070 -0.11770 0.30952 -2.96199 -2.86517 0.14651 -3.06769 0.10836 -0.01062 -3.11776 3.07190 -0.04301 0.01659 -3.09833 0.00120 -3.12598 3.10809 -0.01908 3.04945 0.95283 -1.13979 -0.05637 -2.15299 2.03757 3.13490 0.00515 0.01866 -3.11109 2.94396 -0.15118 -0.07479 3.11325 -0.01297 3.13815 3.10201 -0.03006 0.00226 3.12477 3.12935 -0.03133 0.00365 3.13570 -3.11883 0.01321 -1.49984 2.69587 0.58508 1.62213 -0.46535 -2.57614 -3.11821 0.06368 0.01144 -3.08986 -3.13809 -0.03671 -0.04300 3.05838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000023 0.003479 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 23 23 23 24 24 24 8 9 8 9 10 10 11 12 25 14 15 21 14 15 13 16 17 23 19 20 22 26 18 27 22 24 21 28 21 29 30 31 32 33 34 35 36 1.2858 1.2905 1.3142 1.2904 1.2916 1.2926 1.3657 1.4314 1.0412 1.468 1.4821 1.4743 1.4591 1.4501 1.4251 1.4166 1.4128 1.5154 1.4051 1.3958 1.4066 1.0957 1.4186 1.0969 1.419 1.5168 1.4021 1.0933 1.4114 1.0936 1.0956 1.1021 1.1056 1.108 1.1075 1.1035 1.104 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 11 11 12 1 1 3 2 2 4 5 5 6 7 7 14 7 7 13 12 12 17 8 8 11 9 9 11 12 12 22 13 13 18 17 17 22 14 14 21 15 15 21 10 10 19 16 16 18 13 13 13 31 31 32 18 18 18 34 34 35 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 25 25 3 14 14 4 15 15 6 21 21 14 15 15 13 16 16 17 23 23 11 19 19 11 20 20 22 26 26 18 27 27 22 24 24 21 28 28 21 29 29 19 20 20 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 128.8865 112.4323 118.2382 122.1981 119.3024 118.4992 124.6755 117.7915 117.4811 124.5942 117.844 117.5614 120.8807 124.6424 114.4492 118.44 120.521 120.8592 117.6918 120.8019 121.4761 121.7318 115.9514 122.3004 121.2959 115.3853 122.9331 119.9332 120.153 119.8961 122.5743 118.4198 119.0009 118.1613 120.8536 120.9759 119.4759 119.8578 120.6629 119.2239 120.3036 120.4189 119.5467 119.3385 121.0749 120.7742 119.4624 119.7612 110.9392 110.7937 112.2515 108.1436 107.2439 107.2737 110.9641 111.54 111.5339 107.3226 107.2067 108.0635 -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 = -0.0001|-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 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 12 12 25 25 11 11 25 25 1 1 3 3 2 2 4 4 5 5 6 6 7 7 15 15 7 7 14 14 7 7 16 16 7 7 13 13 12 12 23 23 12 12 12 17 17 17 8 8 11 11 9 9 11 11 12 12 26 26 13 13 27 27 17 17 24 24 17 17 17 22 22 22 14 14 28 28 15 15 29 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 21 21 21 21 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 23 23 23 23 23 23 19 19 19 19 20 20 20 20 22 22 22 22 18 18 18 18 22 22 22 22 24 24 24 24 24 24 21 21 21 21 21 21 21 14 15 14 15 13 16 13 16 11 19 11 19 11 20 11 20 19 20 19 20 8 19 8 19 9 20 9 20 17 23 17 23 22 26 22 26 18 27 18 27 31 32 33 31 32 33 21 28 21 28 21 29 21 29 18 30 18 30 22 24 22 24 16 30 16 30 34 35 36 34 35 36 10 20 10 20 10 19 10 -157.4913 20.4872 14.6262 -167.3952 -142.9164 41.9159 45.3565 -129.8111 172.7478 -5.8127 -7.4463 173.9931 -150.2875 36.642 32.2091 -140.8614 0.2942 178.0238 -179.9085 -2.1789 -7.0283 171.4405 174.7986 -6.7327 17.7434 -169.7186 -164.1624 8.3757 -175.7702 6.2006 -0.6196 -178.6487 176.0074 -2.4637 0.9576 -177.5135 0.0746 -179.0991 178.0897 -1.084 174.766 54.6366 -65.2674 -3.1878 -123.3171 116.7788 179.624 0.2953 1.0724 -178.2564 168.6715 -8.6767 -4.273 178.3788 -0.741 179.8002 177.7341 -1.7247 0.1321 179.0407 179.3012 -1.7902 0.2025 179.6596 -178.7047 0.7524 -85.8655 154.5286 33.59 93.0122 -26.5937 -147.5322 -178.6729 3.6379 0.6503 -177.0389 -179.7945 -2.1007 -2.4495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:24,23,22,16,17,19,20,18,13,21,12,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;s12;s8s11;s9s11;s12;s13;s17;s14;s15;s10s19s20;s16s18;s13;s18;s7;s16;s17;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.032351 0.000000 2.159216 6.300155 0.000000 6.279863 2.165204 5.239193 0.000000 4.762007 6.314548 6.184179 6.806271 0.000000 6.149454 4.967133 7.023854 5.943392 2.166836 0.000000 4.140464 3.984258 2.601029 3.112624 6.273058 6.279928 0.000000 1.215084 6.055919 1.231830 5.230199 4.994177 5.987822 2.931622 0.000000 6.063924 1.215259 5.252605 1.216851 5.986694 4.986076 3.036538 5.054999 0.000000 4.981268 5.156440 6.018932 5.800567 1.218442 1.218666 5.627758 4.919235 4.916754 0.000000 3.630559 3.533944 2.819807 2.940017 4.994207 4.986574 1.349968 2.552344 2.560733 4.314242 0.000000 5.583614 3.623326 3.912339 2.851427 7.364276 7.028084 1.448114 4.373019 2.906752 6.572446 2.495683 0.000000 6.414739 4.229758 4.571412 2.921611 8.471914 8.073204 2.481352 5.210129 3.482210 7.656694 3.527813 1.412865 0.000000 2.297448 4.740963 2.308070 4.209094 4.127985 4.725290 2.427792 1.458411 3.818453 3.770845 1.453728 3.800763 4.798685 0.000000 4.739742 2.302487 4.242904 2.302881 4.717938 4.111380 2.473535 3.814908 1.478926 3.759759 1.447957 3.021235 3.966108 2.456132 0.000000 6.363646 3.505016 4.863190 3.566731 7.574293 7.058060 2.452081 5.202222 3.240725 6.731195 3.218025 1.406661 2.456310 4.485652 3.428388 0.000000 7.775956 4.653190 5.901617 3.677147 9.610604 9.014005 3.746551 6.565220 4.215255 8.721359 4.765897 2.414173 1.402109 6.102372 4.986674 2.802004 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5.367874 2.708449 3.493632 5.924039 7.067220 2.167758 3.910011 6.319749 8.328502 8.642687 1.093344 3.441373 2.173675 7.716577 7.169711 10.124058 4.637972 5.722415 9.227252 0.000000 6.065362 2.478880 6.165316 3.783998 3.990077 2.443066 4.649239 5.380745 2.618544 2.709610 3.486514 5.154978 6.336569 3.915911 2.164440 4.976421 7.168529 7.062461 3.437826 1.093623 2.179715 6.021553 6.967210 8.314114 5.478793 4.345474 8.124543 4.341576 0.000000 8.298562 4.449069 6.942545 4.705894 9.200309 8.318477 4.636097 7.190616 4.510261 8.198296 5.205720 3.434309 3.945158 6.444259 5.064612 2.166758 3.431764 2.181162 7.248051 6.029825 7.041816 1.095646 5.460126 2.765719 5.388718 2.491756 4.338801 8.213132 6.248050 0.000000 7.305888 6.537001 5.100316 4.453207 10.124894 9.979082 3.973826 6.118332 5.511163 9.392990 5.161915 3.468602 2.169016 6.146047 5.888260 4.638453 2.653438 4.069815 7.464315 7.252262 7.939828 4.868562 1.102106 5.052590 3.841574 5.607602 2.381282 8.251887 7.910456 5.945258 0.000000 6.055836 5.380562 4.056277 3.176139 8.515966 8.389592 2.836131 4.847574 4.211232 7.790344 3.753354 2.838816 2.169814 4.698799 4.439181 4.182210 3.299525 4.519866 5.931246 5.731709 6.368183 4.853423 1.105573 5.799134 2.814945 4.940472 3.546164 6.735027 6.418416 5.926597 1.787675 0.000000 5.668809 6.455999 3.412184 4.502711 8.964328 9.152149 2.911662 4.539867 5.288925 8.389705 4.131479 2.932563 2.189873 4.834014 5.205002 4.267430 3.280185 4.529318 6.217021 6.507580 6.929667 4.906826 1.107997 5.778855 2.398051 5.033036 3.486079 6.883565 7.346288 5.983159 1.779403 1.782534 0.000000 10.059460 7.076555 8.195549 6.484021 11.961673 11.280626 6.241347 8.896586 6.863171 11.025765 7.300313 4.855143 4.341968 8.540680 7.533156 4.360518 3.056738 2.174729 9.646076 8.746279 9.715621 3.109591 5.518623 1.107538 6.636314 5.194632 3.141641 10.565481 9.088098 3.239485 5.426820 6.350667 6.027619 0.000000 10.290775 6.022550 8.599986 5.853405 11.475212 10.481763 6.291363 9.097062 6.098577 10.420743 7.110191 4.877892 4.635848 8.460281 6.993877 4.098217 3.437021 2.178859 9.400146 8.085349 9.213438 2.708318 5.967477 1.103479 6.930090 4.800375 3.760348 10.399345 8.225898 2.500906 5.999005 6.559476 6.674616 1.781038 0.000000 10.383781 6.596020 8.445404 5.808259 12.044438 11.183323 6.282585 9.140398 6.409727 11.019951 7.293752 4.872151 4.123820 8.657727 7.353881 4.596369 2.733887 2.179185 9.748678 8.596316 9.705734 3.417317 5.140974 1.104006 6.770357 5.546483 2.532501 10.739216 8.835742 3.742450 4.873937 5.792043 5.914790 1.780137 1.786612 0.000000 0.4002079 0.1497522 0.1198635 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11985 LenP2D= 38129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.55210894300 -1208.72103352241 -0.168924579409 -1199.36640952886 9.354623993550 -1208.78727943259 -9.420869903735 -1209.10559147734 -0.318312044744 -1208.93524580998 0.170345667359 -1209.14560241828 -0.210356608304 -1209.20822301800 -0.062620599721 -1209.24147719171 -0.033254173706 -1209.28286032124 -0.041383129535 -1209.28476549491 -0.001905173663 -1209.28565111925 -0.000885624339 -1209.28582220862 -0.000171089378 -1209.28583644601 -0.000014237390 -1209.28583994881 -0.000003502792 -1209.28576970340 0.000070245405 -1209.28577072569 -0.000001022286 -1209.28576961141 0.000001114277 -1209.28577142511 -0.000001813705 -1209.28577360559 -0.000002180474 -1209.28577365997 -0.000000054381 -1209.28577366191 -0.000000001945 -1209.28577366273 -0.000000000817 -1209.28577366281 -0.000000000074 -1209.28577366281 -0.000000000006 -1209.28577366277 0.000000000045 -1209.28577366 26 1.205819503137e+03 -6.972174877205e+03 2.484314207798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45601365e+00 -1.74565341e-01 -2.67263839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.080739413 -0.048541157 0.030379729 0.001778305 0.060123823 -0.080464770 -0.090093361 -0.031626426 0.016337797 -0.056812416 0.009210796 0.080298317 0.070949680 -0.067259045 0.019451806 0.013240670 0.089161289 -0.043871967 -0.029498958 -0.003055823 0.006706651 0.006977993 0.060341144 -0.037944467 0.047060087 -0.057662621 -0.003951061 -0.067705403 -0.018049083 0.020373636 0.006541278 -0.008721983 0.003215438 0.004760874 -0.002365236 -0.002523548 -0.000975216 -0.003568471 0.000703755 0.004271034 0.021033795 -0.011125932 0.005804196 -0.015798264 0.002098631 0.010983991 -0.003473764 0.001423652 0.001143090 -0.000618311 0.001600659 -0.001464008 0.002505772 -0.006676234 0.014138596 -0.008422218 0.004733579 0.009094782 0.011231490 -0.005322218 -0.017367323 -0.002406230 0.003319122 -0.005968334 0.003916393 -0.005244339 0.003463233 0.003364415 0.015685758 -0.011935874 0.006212562 -0.005969404 0.014375414 0.012175006 -0.001965152 0.002617384 -0.001945566 -0.000629653 -0.002539952 0.001392468 0.002418251 -0.007247121 0.005196108 -0.001994063 -0.002242458 -0.005806157 0.003421291 -0.000819449 0.000586977 -0.003776810 -0.003600232 0.000465106 -0.001588422 0.000868981 -0.001853783 -0.000064730 0.002377128 -0.004407024 0.001702648 -0.003496156 -0.002507370 -0.000744418 0.001676576 -0.000059298 -0.003009234 -0.001096446 0.001230682 0.002995701 0.090093361 0.027085958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.33369286943 -1209.33370716202 -0.000014292596 -1209.33370540679 0.000001755235 -1209.33370723947 -0.000001832683 -1209.33370736831 -0.000000128844 -1209.33370738930 -0.000000020984 -1209.33370739644 -0.000000007139 -1209.33370739830 -0.000000001864 -1209.33370739828 0.000000000025 -1209.33370739833 -0.000000000050 -1209.33370739834 -0.000000000010 -1209.33370740 11 1.204083704104e+03 -6.897654596860e+03 2.448271090001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830946 -18.829627 -18.825811 -18.823579 -18.816392 -18.816337 -14.242105 -14.235566 -14.229002 -14.086650 -10.041805 -10.019793 -10.016281 -10.006723 -9.983863 -9.983166 -9.979464 -9.946916 -9.941444 -9.937098 -9.928722 -9.926238 -9.915065 -9.909962 -1.137795 -1.134248 -1.126289 -0.983320 -0.979368 -0.971388 -0.935912 -0.864679 -0.811405 -0.803527 -0.786140 -0.737820 -0.720850 -0.699835 -0.684205 -0.682220 -0.647944 -0.640282 -0.590320 -0.582779 -0.562394 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.175792 -0.185234 -0.250724 -0.176906 -0.195364 -0.196250 -0.418653 0.023138 0.010386 0.014538 0.195789 0.231600 0.330556 0.276215 0.365754 -0.330721 -0.552427 0.466719 -0.560872 -0.551902 0.490782 -0.392460 -0.823861 -0.807187 0.356789 0.257595 0.241952 0.342777 0.333995 0.242676 0.237820 0.257973 0.236919 0.240471 0.231980 0.231929 0.00000 -2.68377439e+00 -1.73319123e-01 -1.42023669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8215 -0.4405 -0.3610 6.8452 -145.8326 -160.3116 -135.0732 1.5075 6.1551 8.5149 1.2399 -13.2391 11.9992 1.5075 6.1551 8.5149 -270.1823 44.0299 -25.3367 1.1773 21.0309 17.6786 -21.3548 19.0855 -24.0162 26.6221 -8485.1905 -2193.8864 -1344.1962 169.0555 63.2977 414.6808 620.0468 -156.8748 499.7785 -1737.1851 -1470.1196 -638.2022 183.7146 -84.6903 92.1097 0 -1209.3337074 5.898E-9 4.248E-5 0.9218413,-9.8429792,8.9211378,1.1208179,4.5761518,6.3306041 C01 [X(C14H12N4O6)] -2.6837744 -0.1733191 -0.1420237 @ -0.000021245 0.000036999 -0.000013981 -0.000010682 -0.000035712 0.000044214 -0.000161276 -0.000015965 0.000045432 -0.000078337 0.000002049 0.000042126 0.000008547 0.000003071 0.000009220 0.000011135 0.000032920 -0.000007540 0.000078723 -0.000021978 0.000021014 0.000199693 0.000092868 -0.000095469 0.000102330 -0.000012488 -0.000082245 -0.000070536 -0.000045671 0.000012343 -0.000029182 -0.000052340 0.000008986 -0.000061489 0.000037879 -0.000025014 0.000024135 0.000012907 0.000015800 -0.000009897 -0.000129876 0.000068658 -0.000028540 0.000106842 -0.000024478 0.000025731 -0.000006549 0.000007745 -0.000003928 0.000012240 -0.000012701 -0.000003802 0.000001068 0.000005452 -0.000038464 0.000037713 -0.000001596 -0.000045612 -0.000035574 0.000010023 0.000093814 0.000000578 -0.000008190 -0.000000774 -0.000003852 -0.000005167 -0.000006460 -0.000013647 -0.000000072 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EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H12N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1729999999998 0 1 AuxInfo=1/0/N:24,23,22,16,17,19,20,18,13,21,12,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;s12;s8s11;s9s11;s12;s13;s17;s14;s15;s10s19s20;s16s18;s13;s18;s7;s16;s17;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2769.inp" -scrdir="/scratch/" chk=000291918-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 000291918 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000220 0.000055 0.144655 0.028715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.924482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2035.9660819106 264 624 264 86 86 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:24,23,22,16,17,19,20,18,13,21,12,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;s12;s8s11;s9s11;s12;s13;s17;s14;s15;s10s19s20;s16s18;s13;s18;s7;s16;s17;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.192235 0.000000 2.276171 6.478040 0.000000 6.472605 2.285921 5.219625 0.000000 4.768928 6.357325 6.297707 6.991765 0.000000 6.257057 4.890714 7.175435 6.110190 2.287901 0.000000 4.209234 4.166688 2.609798 2.916783 6.407529 6.408876 0.000000 1.285768 6.162882 1.314167 5.278282 5.015769 6.060373 2.936845 0.000000 6.181221 1.290473 5.301177 1.290448 6.054930 5.005204 3.022183 5.080546 0.000000 5.007625 5.113500 6.103975 5.927360 1.291565 1.292553 5.705367 4.919468 4.914450 0.000000 3.710017 3.653031 2.867974 2.908459 5.085173 5.074170 1.365684 2.556764 2.555809 4.348668 0.000000 5.574383 3.965050 3.849253 2.744790 7.516685 7.197863 1.431383 4.319324 3.029626 6.679664 2.523557 0.000000 6.450023 4.887436 4.421983 3.230133 8.769280 8.460181 2.454077 5.186387 3.956773 7.945587 3.692019 1.425054 0.000000 2.378218 4.816625 2.392324 4.245414 4.174515 4.792355 2.457512 1.468032 3.818211 3.772710 1.459056 3.803455 4.901749 0.000000 4.823254 2.376015 4.297179 2.372127 4.791637 4.160842 2.493858 3.821099 1.482094 3.767307 1.450087 3.116682 4.307264 2.446010 0.000000 6.275503 3.580788 4.858080 3.207906 7.607821 7.040568 2.472926 5.106932 3.069233 6.684295 3.120545 1.416648 2.471573 4.391644 3.288975 0.000000 7.769913 5.353819 5.753513 3.981954 9.908557 9.405537 3.731654 6.518444 4.692359 9.010211 4.903128 2.428574 1.412787 6.181306 5.305842 2.808488 0.000000 8.315857 5.091369 6.498648 4.328652 10.004608 9.309145 4.268855 7.093080 4.736617 9.039152 5.262417 2.839551 2.483198 6.587556 5.432960 2.456502 1.418556 0.000000 2.718576 5.036591 3.629868 4.967394 2.770090 3.637971 3.742993 2.436097 4.278745 2.485613 2.508773 4.987556 6.169983 1.405053 2.816989 5.350378 7.396959 7.673989 0.000000 5.002759 2.788785 5.090609 3.507308 3.646194 2.765600 3.759913 4.288684 2.432827 2.490958 2.500370 4.473528 5.700459 2.823066 1.395817 4.469336 6.670687 6.691715 2.449663 0.000000 4.119605 4.196361 4.810852 4.670627 2.370770 2.368083 4.233476 3.734696 3.734227 1.474328 2.874743 5.240510 6.490966 2.424617 2.421583 5.358666 7.591735 7.699802 1.402096 1.411413 0.000000 7.632044 4.220838 6.096923 3.971300 8.913687 8.172818 3.755198 6.461714 3.991208 7.938712 4.502474 2.444154 2.849537 5.796393 4.537178 1.406562 2.434312 1.418996 6.742179 5.674738 6.667118 0.000000 6.282230 5.782631 4.111849 3.738124 9.053877 8.967771 2.886344 5.067254 4.678582 8.341403 4.079753 2.557084 1.515355 5.051745 4.890306 3.861235 2.554985 3.872335 6.377426 6.248651 6.880447 4.364518 0.000000 9.799882 6.177221 7.962393 5.607280 11.407087 10.587698 5.784898 8.589604 6.021407 10.405975 6.762235 4.356245 3.867484 8.091544 6.841400 3.849258 2.553424 1.516810 9.150041 8.047190 9.111064 2.555345 5.105838 0.000000 3.705430 5.187948 1.741079 3.789543 6.706249 7.023898 1.041154 2.456444 4.009166 6.176955 2.008545 2.131450 2.751370 2.543909 3.359221 3.278990 4.094249 4.819307 3.944314 4.508659 4.726913 4.470607 2.762451 6.305979 0.000000 5.945988 3.339907 4.905085 3.548336 6.822784 6.237157 2.709462 4.886472 2.995209 5.905335 2.911401 2.183313 3.462526 4.023055 2.908445 1.095702 3.903768 3.446551 4.771468 3.853375 4.672177 2.171477 4.738910 4.725016 3.553663 0.000000 8.537584 6.250506 6.413467 4.718073 10.870859 10.386444 4.611120 7.294435 5.583079 9.984236 5.822503 3.420820 2.162003 7.062942 6.258794 3.905360 1.096905 2.173543 8.317483 7.636527 8.554722 3.427880 2.745770 2.749922 4.838616 5.000674 0.000000 2.349415 6.107380 3.924947 6.023105 2.451222 3.989611 4.618962 2.618334 5.367874 2.708448 3.493632 5.924039 7.067220 2.167758 3.910011 6.319749 8.328502 8.642687 1.093344 3.441373 2.173675 7.716576 7.169711 10.124058 4.637972 5.722415 9.227253 0.000000 6.065363 2.478879 6.165316 3.783997 3.990078 2.443066 4.649239 5.380745 2.618544 2.709611 3.486514 5.154979 6.336568 3.915911 2.164440 4.976420 7.168529 7.062461 3.437826 1.093622 2.179715 6.021552 6.967210 8.314114 5.478793 4.345474 8.124543 4.341576 0.000000 8.298562 4.449070 6.942545 4.705894 9.200309 8.318477 4.636097 7.190615 4.510261 8.198296 5.205720 3.434309 3.945158 6.444258 5.064612 2.166758 3.431765 2.181162 7.248050 6.029825 7.041815 1.095645 5.460126 2.765719 5.388718 2.491756 4.338801 8.213132 6.248050 0.000000 7.305889 6.537003 5.100316 4.453208 10.124894 9.979083 3.973827 6.118332 5.511164 9.392991 5.161916 3.468603 2.169017 6.146048 5.888261 4.638454 2.653438 4.069815 7.464316 7.252263 7.939828 4.868563 1.102106 5.052591 3.841574 5.607603 2.381282 8.251888 7.910456 5.945258 0.000000 6.055836 5.380562 4.056276 3.176139 8.515966 8.389592 2.836130 4.847573 4.211232 7.790344 3.753354 2.838816 2.169814 4.698799 4.439181 4.182210 3.299524 4.519866 5.931246 5.731709 6.368183 4.853423 1.105573 5.799134 2.814944 4.940472 3.546165 6.735027 6.418416 5.926597 1.787676 0.000000 5.668809 6.456000 3.412183 4.502711 8.964328 9.152149 2.911662 4.539866 5.288925 8.389705 4.131478 2.932563 2.189874 4.834013 5.205002 4.267430 3.280185 4.529318 6.217021 6.507580 6.929667 4.906827 1.107997 5.778856 2.398050 5.033037 3.486079 6.883565 7.346288 5.983159 1.779403 1.782534 0.000000 10.059460 7.076556 8.195549 6.484021 11.961673 11.280626 6.241347 8.896586 6.863171 11.025765 7.300314 4.855143 4.341968 8.540680 7.533156 4.360518 3.056739 2.174729 9.646076 8.746279 9.715621 3.109591 5.518623 1.107538 6.636313 5.194632 3.141641 10.565481 9.088098 3.239485 5.426820 6.350667 6.027619 0.000000 10.290776 6.022551 8.599986 5.853405 11.475213 10.481763 6.291364 9.097062 6.098578 10.420744 7.110192 4.877893 4.635848 8.460281 6.993877 4.098217 3.437021 2.178859 9.400147 8.085350 9.213438 2.708318 5.967477 1.103479 6.930091 4.800375 3.760348 10.399345 8.225898 2.500906 5.999006 6.559476 6.674616 1.781038 0.000000 10.383781 6.596020 8.445403 5.808259 12.044438 11.183323 6.282585 9.140398 6.409727 11.019951 7.293753 4.872151 4.123820 8.657727 7.353881 4.596369 2.733887 2.179185 9.748678 8.596316 9.705733 3.417318 5.140974 1.104006 6.770356 5.546484 2.532500 10.739216 8.835742 3.742451 4.873936 5.792042 5.914789 1.780137 1.786612 0.000000 C14H12N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:24,23,22,16,17,19,20,18,13,21,12,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;s12;s8s11;s9s11;s12;s13;s17;s14;s15;s10s19s20;s16s18;s13;s18;s7;s16;s17;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002079 0.1497522 0.1198635 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= 14196 NPrTT= 74460 LenC2= 11985 LenP2D= 38129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.52732101218 -1208.65557399825 -0.128252986070 -1199.67773836705 8.977835631205 -1208.53123164047 -8.853493273425 -1208.54294909525 -0.011717454772 -1209.28179305445 -0.738843959206 -1209.29308307499 -0.011290020540 -1209.30908463733 -0.016001562335 -1209.33015780260 -0.021073165276 -1209.33256733484 -0.002409532240 -1209.33296514409 -0.000397809251 -1209.33349679848 -0.000531654385 -1209.33360746674 -0.000110668260 -1209.33362211828 -0.000014651538 -1209.33364092516 -0.000018806883 -1209.33367201781 -0.000031092649 -1209.33367078570 0.000001232103 -1209.33366443032 0.000006355381 -1209.33367360650 -0.000009176175 -1209.33367653016 -0.000002923664 -1209.33367659477 -0.000000064606 -1209.33367662002 -0.000000025248 -1209.33367662036 -0.000000000341 -1209.33367662048 -0.000000000120 -1209.33367662050 -0.000000000017 -1209.33367662055 -0.000000000051 -1209.33367662 26 1.204083881995e+03 -6.897654882375e+03 2.448271241849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.13D+03 3.30D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.35D+03 9.23D+00. 108 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.88D+00 1.39D-01. 108 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 3.10D-03 4.11D-03. 90 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 9.66D-07 5.98D-05. 30 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 9.70D-11 1.31D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.07D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.567 -5.539 243.457 10.405 10.096 124.027 931.583 -13.603 677.637 81.975 34.496 247.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5188.600S 2018-04-10T16:46:52.000+02:00 -18.83095 -18.82963 -18.82581 -18.82357 -18.81639 -18.81634 -14.24211 -14.23556 -14.22900 -14.08665 -10.04180 -10.01979 -10.01628 -10.00672 -9.98386 -9.98316 -9.97946 -9.94690 -9.94144 -9.93710 -9.92872 -9.92623 -9.91506 -9.90996 -1.13780 -1.13425 -1.12629 -0.98332 -0.97937 -0.97139 -0.93591 -0.86468 -0.81140 -0.80353 -0.78614 -0.73782 -0.72085 -0.69983 -0.68420 -0.68222 -0.64794 -0.64028 -0.59032 -0.58278 -0.56239 -0.54980 -0.53376 -0.52190 -0.51972 -0.50464 -0.50057 -0.49804 -0.48966 -0.48765 -0.48367 -0.46855 -0.45995 -0.45467 -0.44425 -0.43298 -0.43081 -0.41414 -0.40745 -0.39814 -0.39554 -0.39155 -0.38659 -0.37248 -0.36041 -0.35025 -0.33309 -0.32960 -0.32340 -0.30894 -0.29734 -0.29361 -0.29085 -0.28309 -0.27935 -0.27441 -0.27186 -0.26584 -0.26016 -0.25510 -0.24680 -0.22476 -0.17127 -0.15644 -0.15507 -0.08538 -0.07656 -0.06168 -0.05073 0.00276 0.03436 0.04354 0.05107 0.05716 0.06909 0.06999 0.08451 0.09747 0.10333 0.11220 0.11824 0.12085 0.12373 0.12580 0.13033 0.13392 0.13627 0.14100 0.15099 0.15371 0.15713 0.16451 0.16760 0.17507 0.18597 0.19648 0.20308 0.20912 0.21481 0.22637 0.23086 0.23244 0.23651 0.24322 0.25400 0.25792 0.26340 0.27549 0.27879 0.27962 0.28361 0.29287 0.29672 0.30846 0.31434 0.32162 0.32956 0.33760 0.34064 0.34310 0.34966 0.35048 0.36079 0.36184 0.36375 0.36731 0.37557 0.37989 0.39357 0.40703 0.41574 0.41944 0.43194 0.43885 0.44721 0.45328 0.46242 0.47579 0.48828 0.49852 0.50591 0.50895 0.51532 0.52575 0.53329 0.53745 0.54391 0.54436 0.55540 0.56308 0.58222 0.59576 0.59607 0.60318 0.61210 0.62825 0.62980 0.64677 0.64688 0.65729 0.66462 0.68393 0.69162 0.69722 0.70544 0.71647 0.72034 0.73131 0.74175 0.77376 0.78822 0.79795 0.80786 0.81795 0.84559 0.85639 0.87404 0.88214 0.90860 0.92152 0.92573 0.93767 0.95242 0.96598 0.97139 0.98887 0.99822 1.01046 1.02606 1.04138 1.04802 1.06362 1.07192 1.08238 1.09535 1.10116 1.12449 1.16222 1.18785 1.20632 1.25023 1.25462 1.27779 1.30340 1.33574 1.35114 1.37998 1.39406 1.43313 1.51305 1.54796 1.56540 1.61138 1.70418 1.72590 1.76907 22.20459 22.30237 22.51496 22.52583 22.53940 22.56235 22.60868 22.61233 22.61327 22.63957 22.65323 22.69360 22.71310 22.77172 31.29208 31.32846 31.33775 31.50993 41.42574 41.43385 41.45219 41.51625 41.52560 41.55584 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.175780 -0.185267 -0.250722 -0.176966 -0.195347 -0.196252 -0.418728 0.023145 0.010445 0.014519 0.195950 0.231581 0.330822 0.276058 0.365931 -0.330892 -0.552566 0.466810 -0.561009 -0.552053 0.490919 -0.392527 -0.823845 -0.807179 0.356800 0.257627 0.241994 0.342827 0.334024 0.242673 0.237814 0.257946 0.236887 0.240457 0.231973 0.231932 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 21 22 23 24 O O O O O O N N N N C C C C C C C C C C C C C C -0.175780 -0.185267 -0.250722 -0.176966 -0.195347 -0.196252 -0.061928 0.023145 0.010445 0.014519 0.195950 0.231581 0.330822 0.276058 0.365931 -0.073266 -0.310572 0.466810 -0.218182 -0.218030 0.490919 -0.149854 -0.091197 -0.102817 0.00000 2.64735678e+00 4.17841210e-01 -2.63434591e-01 4.08567178e+02 -5.53916723e+00 2.43457217e+02 1.04045866e+01 1.00962661e+01 1.24027135e+02 -34.9895 -7.6763 -4.7536 -2.5888 -0.0005 0.0004 0.0009 25.9932 30.1547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.9704 25.8291 30.1066 38.7685 58.1205 59.9181 77.3725 97.9313 122.3627 141.2389 147.6701 152.6735 170.8617 195.4102 199.4447 200.2334 260.5042 279.0253 302.0761 320.5805 331.9197 357.6148 370.4708 379.0614 431.5906 449.5022 458.3656 489.7682 499.0881 523.4894 531.8236 556.1957 572.1422 632.9557 641.3391 671.9618 675.0588 697.1256 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