Gaussian 09 GINC-KIMIK2029 CBGUSER 000287302 EM64L-G09RevD.01 15-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 284.14419999999984 0 1 AuxInfo=1/0/N:21,18,19,14,12,15,20,17,16,13,11,10,9,7,8,6,3,2,4,5,1/CRV:1.3,2.3,3.3,7.3,8.3,9.3,12.2,13.2,14.2,19.1/rA:33OOOO1ONN2NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;;;;s2;s1s6s12;s3s12;s1s14;s4s8s15;s6s9;s6s7;s7s17;s10s11s19;s9s10;s12;s13;s14;s15;s2;s18;s3;s8;s21;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8481.inp" -scrdir="/scratch/" chk=000287302.chk nprocshared=4 mem=7GB #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 000287302 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 17 18 19 21 13 15 12 26 14 28 16 8 33 13 17 18 18 19 16 29 17 21 20 21 20 31 32 13 14 22 23 15 24 16 25 19 27 20 30 1.4372 1.4542 1.4278 0.9844 1.405 1.002 1.2101 1.4078 1.0191 1.4722 1.4042 1.4461 1.3307 1.4072 1.4285 1.0276 1.3727 1.3675 1.3868 1.3625 1.3652 1.0093 1.0099 1.5496 1.5575 1.112 1.1204 1.551 1.1159 1.5316 1.1163 1.4392 1.0823 1.4264 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 14 8 13 13 17 18 5 5 16 17 20 20 20 31 2 2 2 13 13 14 1 1 1 6 6 12 3 3 3 12 12 15 1 1 1 14 14 16 4 4 8 6 6 9 6 6 7 7 7 17 10 10 11 9 9 10 1 2 3 5 6 6 6 7 8 8 8 9 10 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 21 21 21 15 26 28 33 17 18 18 19 16 29 29 21 21 31 32 32 13 14 22 14 22 22 6 12 23 12 23 23 12 15 24 15 24 24 14 16 25 16 25 25 8 15 15 9 19 19 7 27 27 17 20 20 11 19 19 10 30 30 110.8905 110.3 111.4224 105.1128 128.3438 125.3675 105.7264 105.9426 113.6723 104.5822 118.2417 113.6667 118.8225 120.8645 120.3795 118.7113 103.4705 110.9687 110.1401 105.9402 114.3346 111.653 107.7472 107.4705 104.9509 113.0117 110.0609 113.1026 111.4877 112.2017 103.7031 104.802 111.7487 113.111 107.2532 105.7519 107.3981 113.7511 112.151 110.0918 121.6689 123.377 114.3521 130.309 105.712 123.9656 112.3184 121.0789 126.5969 110.2662 132.27 117.4635 118.4973 118.5658 122.936 127.5152 116.5353 115.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 26 26 26 28 28 28 33 33 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 5 5 29 29 21 21 17 17 21 21 20 20 31 31 32 32 2 2 2 14 14 14 22 22 22 2 2 2 13 13 13 22 22 22 3 3 3 12 12 12 24 24 24 1 1 14 14 25 25 6 6 9 9 7 7 17 17 1 1 1 1 1 1 2 2 2 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 13 13 13 15 15 15 12 12 12 14 14 14 8 8 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 16 16 16 16 17 17 21 21 20 20 21 21 20 20 20 20 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 16 16 16 16 16 16 19 19 19 19 20 20 20 20 6 12 23 14 16 25 13 14 22 12 15 24 16 29 1 12 23 1 12 23 9 19 9 19 7 27 7 27 6 27 17 20 4 15 4 15 6 19 10 30 11 19 9 30 10 19 10 19 1 6 23 1 6 23 1 6 23 3 15 24 3 15 24 3 15 24 1 16 25 1 16 25 1 16 25 4 8 4 8 4 8 7 20 7 20 10 11 10 11 104.3756 -17.6995 -138.3507 20.2118 141.9338 -100.5225 -172.0779 74.7041 -49.4511 -60.2225 56.9849 179.3885 61.8006 -167.8152 -72.0375 46.5433 174.0556 98.1097 -143.3096 -15.7973 -7.9407 173.3794 -179.6054 1.7147 -173.8949 6.92 -1.9096 178.9053 1.2118 -179.6576 -0.066 179.6904 -26.1553 162.4575 -149.3524 39.2605 -178.8179 -0.3502 0.1677 -179.7431 179.5736 -0.0807 0.0432 179.9544 1.2314 -179.1303 178.7683 -1.5934 -108.8746 132.384 6.4858 7.9404 -110.801 123.3008 131.3298 12.5883 -113.3098 -123.0117 115.3836 -7.4716 125.3405 3.7358 -119.1195 0.2782 -121.3266 115.8182 -135.1957 108.2384 -17.5191 -14.0604 -130.6264 103.6161 107.9092 -8.6568 -134.4143 146.3908 -42.3887 -96.1704 75.0501 30.6701 -158.1094 -1.093 179.1101 -179.8792 0.3239 -179.8304 0.5316 -0.0879 -179.726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 198 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= 11325 NPrTT= 59130 LenC2= 9884 LenP2D= 32204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.52D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00269 0.00514 0.00565 0.01001 0.01113 0.01257 0.01303 0.01529 0.01649 0.01697 0.01837 0.01869 0.01963 0.02106 0.02131 0.02148 0.02153 0.02181 0.03004 0.03735 0.04149 0.04587 0.04672 0.05059 0.05267 0.05360 0.05632 0.05788 0.06544 0.07135 0.07528 0.07913 0.08824 0.11085 0.14246 0.14851 0.15483 0.15979 0.15999 0.16019 0.16159 0.16549 0.18360 0.19543 0.20177 0.21885 0.22079 0.23107 0.23505 0.23577 0.24563 0.24888 0.24986 0.25002 0.25358 0.26476 0.26876 0.28234 0.30017 0.31648 0.31841 0.31986 0.32304 0.32769 0.33117 0.33461 0.34447 0.35673 0.35855 0.37005 0.38090 0.40321 0.40483 0.40824 0.41630 0.42683 0.43376 0.44317 0.45767 0.45965 0.46076 0.46254 0.48345 0.49566 0.49957 0.50693 0.51814 0.51960 0.55829 0.60177 0.84795 1.04023 RFO step: Lambda=-1.28527141D-06. 1 2 3 0.00180720 0.00000302 0.00000000 0.00000255 0.00000095 0.00000095 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 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 2.80267 2.82046 2.77827 1.87132 2.71326 1.96061 2.42156 2.71134 1.91183 2.76498 2.64495 2.66838 2.53330 2.66102 2.57494 1.92508 2.57700 2.58684 2.60521 2.57055 2.57763 1.92459 1.92432 2.93709 2.95345 2.09078 2.08821 2.93367 2.08664 2.89531 2.08417 2.68210 2.05654 2.69526 2.06582 1.89936 1.91446 1.94067 1.76246 2.24855 2.18193 1.84874 1.81423 2.06464 1.99484 2.22073 1.97480 2.06943 2.07812 2.09393 2.11112 1.79851 1.96012 1.94615 1.84517 1.97457 1.93373 1.89880 1.86447 1.90771 2.04059 1.86692 1.88290 1.98173 1.98377 1.86147 1.77853 1.94518 1.91407 1.85773 1.92343 1.86876 1.96803 1.92075 1.92162 2.09468 2.17188 2.01588 2.25995 1.84072 2.18250 1.98032 2.11890 2.18394 1.94063 2.30109 2.04144 2.07326 2.07489 2.13504 2.22330 2.02872 2.03117 2.30866 0.09124 -1.94165 -0.41631 1.72302 -2.47026 2.86241 0.88480 -1.29751 -0.79941 1.22315 -2.94866 -0.04311 -3.10788 -1.14078 0.97183 3.08355 1.89142 -2.27916 -0.16743 -0.08479 3.06064 -3.13327 0.01216 -3.06880 0.07981 -0.01576 3.13285 0.01187 -3.13704 -0.00357 3.12984 0.03359 3.13545 3.08720 -0.09412 -3.14001 -0.00293 -0.00197 3.13921 3.13988 -0.00241 0.00467 -3.13652 0.00211 -3.13875 3.13847 -0.00240 -1.79579 2.35682 0.25352 0.26427 -1.86629 2.31359 2.38347 0.25290 -1.85040 -2.68935 1.45351 -0.58673 1.64514 -0.49519 -2.53542 -0.50024 -2.64057 1.60238 -1.58135 2.59085 0.43787 0.55760 -1.55339 2.57681 2.62021 0.50923 -1.64376 -2.84530 0.33801 -0.77222 2.41109 1.38029 -1.71958 -0.00570 -3.14044 3.13952 0.00477 -3.13485 0.00601 -0.00183 3.13904 -0.00010 -0.00006 -0.00001 -0.00007 0.00005 -0.00005 0.00039 -0.00008 0.00004 0.00008 -0.00007 0.00009 -0.00008 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00007 -0.00002 0.00002 0.00000 0.00002 0.00011 -0.00006 -0.00007 -0.00006 0.00010 0.00000 -0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00042 0.00009 0.00013 -0.00010 -0.00003 0.00002 -0.00012 0.00001 0.00010 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00006 0.00002 0.00008 0.00001 0.00002 0.00000 -0.00006 0.00001 0.00012 -0.00006 -0.00001 0.00005 0.00002 -0.00004 -0.00007 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00007 0.00003 0.00001 -0.00012 -0.00007 0.00019 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00013 0.00003 0.00006 0.00001 -0.00006 -0.00006 0.00000 -0.00003 -0.00003 0.00007 0.00003 0.00003 0.00001 0.00000 0.00002 0.00003 0.00005 0.00003 0.00003 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 -0.00001 0.00007 0.00000 -0.00008 -0.00001 0.00005 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00006 -0.00006 0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 0.00007 0.00007 0.00008 0.00000 0.00000 0.00001 -0.00008 -0.00006 -0.00004 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00019 -0.00002 0.00003 -0.00002 0.00005 -0.00011 0.00007 0.00004 -0.00001 0.00014 -0.00004 0.00002 -0.00002 -0.00001 0.00016 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1.89879 1.86448 1.90751 2.04028 1.86705 1.88326 1.98201 1.98310 1.86169 1.77858 1.94524 1.91411 1.85800 1.92384 1.86862 1.96800 1.92041 1.92147 2.09409 2.17153 2.01678 2.25981 1.84081 2.18256 1.98023 2.11877 2.18417 1.94055 2.30120 2.04141 2.07319 2.07487 2.13512 2.22323 2.02884 2.03112 2.30869 0.09165 -1.94159 -0.41579 1.72391 -2.46940 2.86062 0.88296 -1.29956 -0.79609 1.22626 -2.94575 -0.04319 -3.10961 -1.14199 0.97041 3.08251 1.89022 -2.28057 -0.16847 -0.08512 3.06018 -3.13359 0.01171 -3.06737 0.07981 -0.01432 3.13286 0.01012 -3.13731 -0.00214 3.13107 0.03325 3.13430 3.08873 -0.09340 -3.13956 -0.00234 -0.00236 3.13965 3.13996 -0.00248 0.00481 -3.13719 0.00229 -3.13842 3.13817 -0.00255 -1.79627 2.35656 0.25301 0.26318 -1.86717 2.31246 2.38339 0.25303 -1.85052 -2.68888 1.45460 -0.58573 1.64597 -0.49374 -2.53407 -0.50000 -2.63970 1.60315 -1.58259 2.58895 0.43642 0.55637 -1.55528 2.57538 2.61909 0.50744 -1.64508 -2.84880 0.33536 -0.77512 2.40904 1.37681 -1.72222 -0.00630 -3.14088 3.13880 0.00421 -3.13439 0.00633 -0.00157 3.13914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000064 0.009599 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546061e-06 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 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 17 18 19 21 13 15 12 26 14 28 16 8 33 13 17 18 18 19 16 29 17 21 20 21 20 31 32 13 14 22 23 15 24 16 25 19 27 20 30 1.4831 1.4925 1.4702 0.9903 1.4358 1.0375 1.2814 1.4348 1.0117 1.4632 1.3996 1.412 1.3406 1.4082 1.3626 1.0187 1.3637 1.3689 1.3786 1.3603 1.364 1.0184 1.0183 1.5542 1.5629 1.1064 1.105 1.5524 1.1042 1.5321 1.1029 1.4193 1.0883 1.4263 1.0932 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 13 12 14 8 13 13 17 18 5 5 16 17 20 20 20 31 2 2 2 13 13 14 1 1 1 6 6 12 3 3 3 12 12 15 1 1 1 14 14 16 4 4 8 6 6 9 6 6 7 7 7 17 10 10 11 9 9 10 1 2 3 5 6 6 6 7 8 8 8 9 10 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 21 21 21 15 26 28 33 17 18 18 19 16 29 29 21 21 31 32 32 13 14 22 14 22 22 6 12 23 12 23 23 12 15 24 15 24 24 14 16 25 16 25 25 8 15 15 9 19 19 7 27 27 17 20 20 11 19 19 10 30 30 108.8253 109.6906 111.1923 100.9818 128.8323 125.0151 105.9253 103.9479 118.2954 114.2959 127.2382 113.1476 118.5696 119.0674 119.9735 120.9584 103.0469 112.3065 111.5061 105.7202 113.1345 110.7945 108.7932 106.8262 109.3038 116.9171 106.9667 107.8819 113.5449 113.6614 106.6543 101.9024 111.4508 109.6683 106.4401 110.2046 107.0721 112.7598 110.051 110.1005 120.0163 124.4396 115.5013 129.4855 105.4658 125.0483 113.464 121.404 125.1307 111.19 131.8426 116.9658 118.7892 118.8823 122.3286 127.3856 116.2372 116.3772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 26 26 26 28 28 28 33 33 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 5 5 29 29 21 21 17 17 21 21 20 20 31 31 32 32 2 2 2 14 14 14 22 22 22 2 2 2 13 13 13 22 22 22 3 3 3 12 12 12 24 24 24 1 1 14 14 25 25 6 6 9 9 7 7 17 1 1 1 1 1 1 2 2 2 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 13 13 13 15 15 15 12 12 12 14 14 14 8 8 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 16 16 16 16 17 17 21 21 20 20 21 21 20 20 20 20 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 16 16 16 16 16 16 19 19 19 19 20 20 20 6 12 23 14 16 25 13 14 22 12 15 24 16 29 1 12 23 1 12 23 9 19 9 19 7 27 7 27 6 27 17 20 4 15 4 15 6 19 10 30 11 19 9 30 10 19 10 19 1 6 23 1 6 23 1 6 23 3 15 24 3 15 24 3 15 24 1 16 25 1 16 25 1 16 25 4 8 4 8 4 8 7 20 7 20 10 11 10 132.2764 5.2277 -111.2486 -23.8529 98.722 -141.5354 164.0039 50.695 -74.3419 -45.8028 70.0814 -168.9459 -2.4699 -178.0681 -65.3621 55.6816 176.6746 108.3703 -130.586 -9.593 -4.8583 175.3616 -179.5232 0.6968 -175.8292 4.5725 -0.903 179.4988 0.6804 -179.7389 -0.2043 179.3266 1.9246 179.6481 176.8838 -5.3928 -179.9091 -0.1681 -0.1128 179.8637 179.9022 -0.138 0.2673 -179.7091 0.1211 -179.8373 179.8209 -0.1375 -102.8914 135.036 14.5259 15.1418 -106.9307 132.5591 136.5627 14.4901 -106.0201 -154.0883 83.2798 -33.6172 94.2598 -28.3722 -145.2691 -28.6615 -151.2935 91.8096 -90.6044 148.445 25.0878 31.948 -89.0026 147.6402 150.1272 29.1767 -94.1806 -163.0238 19.3664 -44.2448 138.1455 79.0849 -98.5248 -0.3264 -179.9342 179.881 0.2731 -179.6138 0.3445 -0.1046 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 284.14419999999984 AuxInfo=1/0/N:21,18,19,14,12,15,20,17,16,13,11,10,9,7,8,6,3,2,4,5,1/CRV:1.3,2.3,3.3,7.3,8.3,9.3,12.2,13.2,14.2,19.1/rA:33OOOO1ONN2NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;;;;s2;s1s6s12;s3s12;s1s14;s4s8s15;s6s9;s6s7;s7s17;s10s11s19;s9s10;s12;s13;s14;s15;s2;s18;s3;s8;s21;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.223736 0.000000 3.535623 3.472570 0.000000 3.472040 5.329362 3.885141 0.000000 3.917846 5.400333 5.646104 2.692825 0.000000 2.350120 3.513065 4.108670 5.589696 6.245656 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3.389694 5.688979 6.880013 0.000000 1.483107 2.368298 3.287026 4.333012 4.825460 1.463166 3.694040 3.549461 3.186810 5.281475 6.121884 1.554240 0.000000 2.439092 2.519608 1.435795 3.027125 4.875258 3.475427 5.730732 3.685037 3.394752 5.837199 7.427003 1.562899 2.484876 0.000000 1.492524 3.103716 2.502130 2.492024 3.782197 3.532923 5.737601 2.449842 3.844337 6.202027 7.621086 2.419405 2.419875 1.552430 0.000000 2.480851 3.199165 3.781283 1.281437 2.401813 4.647384 6.840743 1.362597 5.345363 7.705459 9.003371 3.216864 3.301730 2.568624 1.532133 0.000000 3.134994 4.563319 3.524396 6.400181 7.173258 1.399646 2.332846 5.784151 1.363688 2.736370 3.698765 3.267110 2.582271 3.787726 4.026741 5.394909 0.000000 3.449804 4.490866 5.169534 6.836896 6.840504 1.412045 1.340566 5.638241 3.585321 4.520025 4.341787 3.769070 2.550627 4.838429 4.770421 5.716091 2.244424 0.000000 4.280144 5.696786 4.909253 7.730675 8.247968 2.243415 1.408152 6.889167 2.469223 2.415433 2.444497 4.528518 3.680292 5.195361 5.352375 6.665268 1.419309 2.165650 0.000000 5.406655 6.902639 5.494248 8.763842 9.465566 3.579866 2.587799 8.069595 2.853392 1.378620 1.364020 5.628182 4.953531 6.087355 6.328050 7.744533 2.425814 3.575383 1.426271 0.000000 4.701535 6.167342 3.643306 7.439975 8.712116 3.642082 4.107022 7.286730 1.368895 1.360278 3.595445 4.713941 4.523262 4.637225 5.095454 6.620067 2.280605 4.454826 2.718588 2.354696 0.000000 3.316010 2.139680 2.609635 4.826253 6.184903 2.682608 4.620811 5.042384 3.136881 5.240369 6.446647 1.106396 2.234056 2.212362 3.363495 4.283698 3.080958 3.806504 4.246114 5.222116 4.322655 0.000000 2.122322 2.278979 4.296336 4.542779 4.521614 2.074991 3.918576 3.443174 4.220599 6.156831 6.691450 2.165983 1.105031 3.298175 3.095190 3.530425 3.420490 2.604331 4.271508 5.645522 5.522403 2.855238 0.000000 3.349281 2.636743 2.046831 2.570737 4.841483 4.498053 6.763753 3.888145 4.396355 6.812879 8.467144 2.219042 3.394623 1.104203 2.187055 2.616541 4.851947 5.823321 6.253755 7.124816 5.570225 2.785749 4.021579 0.000000 2.100121 4.174276 2.572734 2.953447 4.312438 4.105790 6.154172 3.033463 3.877280 6.098187 7.684192 3.341326 3.265919 2.190998 1.102894 2.173765 4.301192 5.352074 5.597567 6.390622 4.952617 4.141362 4.042649 2.758944 0.000000 3.927604 0.990259 3.829297 3.441733 4.793338 4.445138 6.553036 4.131938 5.355214 7.646453 8.808505 2.030562 3.243261 2.645383 3.464274 3.398847 5.272828 5.419855 6.468059 7.591809 6.635321 2.508494 3.260822 2.351590 4.465065 0.000000 3.752977 4.470328 5.858976 6.907260 6.555946 2.186243 2.158818 5.507247 4.583253 5.603708 5.255066 4.093306 2.832767 5.289873 5.105782 5.792100 3.280097 1.088275 3.226642 4.612048 5.525299 4.266793 2.433260 6.186546 5.806098 5.442567 0.000000 3.048394 4.068792 1.037509 4.910472 6.566490 3.109157 4.908287 5.215206 1.617258 3.943597 5.830800 2.643160 3.027573 2.053033 2.818550 4.277004 2.600668 4.472689 3.945755 4.467799 2.655973 2.589704 4.116653 2.930707 2.845041 4.355739 5.285136 0.000000 2.350221 3.966113 5.143142 3.248209 2.073436 4.370798 6.151326 1.018709 5.771798 7.835712 8.633088 4.036905 3.254717 4.012855 2.701771 2.138782 5.372909 4.991412 6.337058 7.549620 7.027038 5.104396 3.053794 4.451604 3.253032 4.571620 4.805054 5.253218 0.000000 5.287965 6.682665 3.637079 7.618978 9.141430 4.564040 5.199039 7.733446 2.095722 2.089670 4.448672 5.219379 5.249257 4.862880 5.408791 6.929275 3.270553 5.492761 3.811636 3.327595 1.093184 4.821569 6.305257 5.671169 5.114263 7.021879 6.547730 2.811125 7.583149 0.000000 7.412134 8.925755 7.392368 10.795745 11.453047 5.589334 4.112124 10.060466 4.773833 2.542719 1.018448 7.667138 6.994938 8.103574 8.340777 9.770535 4.486716 5.339193 3.356053 2.060977 3.895599 7.187410 7.627216 9.123266 8.314260 9.604641 6.269046 6.365576 9.489800 4.558862 0.000000 6.809986 8.219452 7.429858 10.358768 10.674953 4.786893 2.807848 9.352609 4.827454 3.286990 1.018308 7.133924 6.247709 7.838223 7.957648 9.254405 4.053067 4.141777 2.655228 2.070116 4.419733 6.742485 6.661568 8.889212 8.111875 9.006831 4.910264 6.422219 8.682802 5.349768 1.772338 0.000000 4.453527 4.505642 5.992039 2.060707 1.011698 6.542751 8.607367 1.906612 7.585898 9.917285 11.042235 5.106969 5.143398 4.715409 3.806164 2.283256 7.490492 7.372547 8.666282 9.842663 8.878608 6.176318 4.950834 4.461229 4.308625 4.546017 7.163983 6.547155 2.807224 9.211147 11.862818 11.183186 0.000000 0.7220323 0.1716281 0.1566512 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= 226 226 226 226 226 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 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= 11325 NPrTT= 59130 LenC2= 9852 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.52D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1091.19482639013 -1091.03887274907 0.155953641062 -1091.42728705040 -0.388414301335 -1091.45528498593 -0.027997935526 -1091.50263906442 -0.047354078493 -1091.50520123479 -0.002562170371 -1091.50553279221 -0.000331557415 -1091.50556760534 -0.000034813138 -1091.50557408448 -0.000006479136 -1091.50549160390 0.000082480582 -1091.50549147453 0.000000129368 -1091.50549209302 -0.000000618492 -1091.50549242307 -0.000000330051 -1091.50549245614 -0.000000033072 -1091.50549245800 -0.000000001857 -1091.50549245813 -0.000000000129 -1091.50549245812 0.000000000010 -1091.50549246 17 1.087310695865e+03 -6.059384991368e+03 2.128396344320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48733929e+00 1.40525464e+00 4.45496100e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006824062 -0.003417998 0.017121276 0.011613451 0.022807184 0.011878434 -0.004958139 -0.005364372 -0.036140913 0.031570784 -0.058049082 -0.035976995 0.044370670 -0.021070922 -0.001193180 -0.017855220 0.005407160 0.013582528 -0.010528206 -0.002473683 0.002221954 -0.031726067 0.004985237 -0.006364041 0.010656675 0.002511791 0.002024314 -0.002540550 0.000628950 0.003662930 0.004314819 0.001094008 0.002288222 -0.001101801 -0.000694297 0.009197351 -0.012669599 0.001057472 0.003186140 -0.001123319 0.000210954 -0.002601363 0.004971798 -0.015035609 0.006137581 -0.025283795 0.057451815 0.027751238 -0.011908266 -0.000761641 -0.002223174 0.014327017 -0.002438039 -0.023983703 0.014266693 0.003582755 0.002359539 0.003546359 -0.000955388 -0.006949818 -0.002678883 -0.001294582 -0.001490788 0.000574071 -0.007771027 0.001531532 -0.008187835 0.001987903 -0.012967560 -0.008748427 -0.001048566 0.008226095 0.010009423 0.003989200 -0.002953066 0.003162038 0.002101365 -0.002294410 0.000708770 0.001333368 0.003721265 -0.000892966 0.001656003 0.006910177 -0.004633211 0.005623749 -0.007012524 -0.001825553 0.001897207 0.006973882 -0.001889483 -0.003088535 -0.008407257 -0.000297385 0.002706938 0.007979044 -0.012067925 0.002430683 0.013805289 0.058049082 0.014314343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.53907238129 -1091.53919150489 -0.000119123598 -1091.53918958982 0.000001915075 -1091.53917735140 0.000012238414 -1091.53917539251 0.000001958890 -1091.53917801258 -0.000002620066 -1091.53917801361 -0.000000001030 -1091.53917803119 -0.000000017583 -1091.53917803206 -0.000000000864 -1091.53917803218 -0.000000000121 -1091.53917803219 -0.000000000015 -1091.53917803 11 1.086944267080e+03 -6.059106039408e+03 2.128345887905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85930 0.94779 0.92202 1.13740 1.05725 1.20225 0.34205 0.29265 0.38472 1.13235 0.85945 0.94544 0.91920 1.08201 1.22416 1.13140 0.31146 0.43044 0.41205 1.13229 0.85947 0.93826 0.91081 1.07227 1.29484 1.08767 0.23726 0.51809 0.39286 1.13253 0.85920 0.97051 0.86956 1.08058 1.07323 1.21877 0.27783 0.39992 0.43845 1.13255 0.85919 0.96845 0.92821 0.88249 1.37028 1.11692 0.19749 0.53226 0.38616 1.15921 0.83094 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0.11151 0.20235 0.12792 1.17420 0.81400 0.75365 0.38450 0.91598 0.87405 0.85658 0.04625 0.21993 0.06800 1.17442 0.81407 0.77961 0.24432 0.87769 0.78368 0.88673 0.03038 0.16957 0.06485 1.17446 0.81420 0.78275 0.46472 0.84198 0.76856 0.94470 0.16649 0.19415 0.15497 0.51179 0.21680 0.51065 0.23739 0.51133 0.20842 0.50754 0.19898 0.48223 0.15703 0.51060 0.21245 0.44272 0.15515 0.48025 0.15950 0.51375 0.22677 0.48509 0.17368 0.48529 0.16379 0.46192 0.15866 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 N C C C C C C C C C C H H H H H H H H H H H H -0.277868 -0.447952 -0.443824 -0.320578 -0.373988 -0.164936 -0.079179 -0.299922 -0.212685 -0.054074 -0.602199 -0.170498 -0.080185 -0.197962 -0.168676 0.239968 0.266229 -0.200437 -0.107131 0.174674 -0.306976 0.271402 0.251956 0.280253 0.293478 0.360742 0.276950 0.402126 0.360247 0.259474 0.341228 0.350920 0.379424 0.00000 -1.96129938e+00 5.35598435e-01 7.92190894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9851 1.3614 2.0135 5.5461 -115.4433 -119.6297 -129.8700 5.1310 -0.3404 -1.3604 6.2044 2.0180 -8.2224 5.1310 -0.3404 -1.3604 -221.1050 -6.1836 23.3793 22.6190 7.6223 -3.9676 -14.4432 -0.7686 -11.9470 -3.1830 -5434.9773 -618.3986 -1502.0004 254.0292 -464.2025 98.6482 -63.3770 -475.8180 -1.5204 -1199.1643 -1546.7192 -349.4244 -31.2714 -187.4974 41.9105 0 -1091.539178 8.095E-9 1.053E-4 4.6128157,1.5003335,-6.1131492,3.8147376,-0.2531046,-1.0114208 C01 [X(C10H12N6O5)] -1.9612994 0.5355984 0.7921909 @ -0.000014024 0.000103044 -0.000126563 0.000033251 0.000022220 -0.000022797 -0.000043155 -0.000078808 0.000214627 0.000351964 0.000040743 -0.000174289 -0.000086575 -0.000011465 -0.000122559 -0.000006929 -0.000123766 -0.000146115 0.000128156 -0.000161250 0.000082885 0.000035047 -0.000024119 0.000096488 -0.000028911 -0.000054157 0.000074765 0.000035379 -0.000026296 -0.000034889 -0.000009664 0.000003945 -0.000018222 -0.000135338 -0.000065990 -0.000273245 0.000136176 -0.000052958 0.000226034 0.000167976 0.000255117 -0.000062784 0.000015764 -0.000124563 0.000080656 -0.000459318 0.000010428 0.000154264 -0.000040493 0.000075655 0.000118291 -0.000151122 0.000219989 0.000022786 -0.000045272 -0.000010901 -0.000068674 0.000031563 0.000051912 0.000069654 0.000009592 0.000043087 -0.000082278 0.000034921 -0.000007148 0.000086121 -0.000006964 -0.000058673 -0.000035912 0.000017111 0.000016290 0.000044141 -0.000005594 -0.000020790 0.000014196 -0.000033632 -0.000058096 0.000034491 0.000020530 0.000003422 0.000001005 -0.000017809 0.000034731 -0.000228335 0.000031283 0.000013413 0.000036741 -0.000015273 -0.000021505 0.000011124 -0.000002275 -0.000005046 0.000003436 -0.000009580 -0.000003230 0.000026072 0.000063212 0.000014763 -0.000001115 284.14419999999984 AuxInfo=1/0/N:21,18,19,14,12,15,20,17,16,13,11,10,9,7,8,6,3,2,4,5,1/CRV:1.3,2.3,3.3,7.3,8.3,9.3,12.2,13.2,14.2,19.1/rA:33OOOO1ONN2NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;;;;s2;s1s6s12;s3s12;s1s14;s4s8s15;s6s9;s6s7;s7s17;s10s11s19;s9s10;s12;s13;s14;s15;s2;s18;s3;s8;s21;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000287302 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H12N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.14419999999984 0 1 AuxInfo=1/0/N:21,18,19,14,12,15,20,17,16,13,11,10,9,7,8,6,3,2,4,5,1/CRV:1.3,2.3,3.3,7.3,8.3,9.3,12.2,13.2,14.2,19.1/rA:33OOOO1ONN2NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;;;;s2;s1s6s12;s3s12;s1s14;s4s8s15;s6s9;s6s7;s7s17;s10s11s19;s9s10;s12;s13;s14;s15;s2;s18;s3;s8;s21;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9453.inp" -scrdir="/scratch/" chk=000287302-Freq.chk nprocshared=4 mem=7GB #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 000287302 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000475 0.000133 0.062876 0.018833 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.204390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.2767061863 234 552 234 77 77 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 0 284.14419999999984 AuxInfo=1/0/N:21,18,19,14,12,15,20,17,16,13,11,10,9,7,8,6,3,2,4,5,1/CRV:1.3,2.3,3.3,7.3,8.3,9.3,12.2,13.2,14.2,19.1/rA:33OOOO1ONN2NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;;;;s2;s1s6s12;s3s12;s1s14;s4s8s15;s6s9;s6s7;s7s17;s10s11s19;s9s10;s12;s13;s14;s15;s2;s18;s3;s8;s21;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214836 0.000000 3.213457 3.750146 0.000000 3.687284 3.601658 4.185881 0.000000 4.094686 4.542763 6.157867 2.688438 0.000000 2.395542 3.590625 3.763228 5.713459 6.151264 0.000000 4.451926 5.673162 5.767147 7.967907 8.075054 2.301830 0.000000 2.676453 3.725797 4.905351 2.290348 1.434783 4.839665 6.822843 0.000000 3.423705 4.843531 2.650148 6.198498 7.417882 2.499210 3.640543 6.002870 0.000000 5.566038 7.087335 4.955239 8.614835 9.654093 4.113258 3.778945 8.225813 2.446518 0.000000 6.605112 8.083750 6.856612 10.060337 10.602764 4.687154 3.096812 9.230855 4.216700 2.360586 0.000000 2.439217 1.470198 2.509377 3.853358 5.087944 2.572061 4.785205 3.937169 3.389693 5.688979 6.880013 0.000000 1.483107 2.368297 3.287026 4.333012 4.825460 1.463166 3.694041 3.549460 3.186810 5.281475 6.121885 1.554239 0.000000 2.439092 2.519608 1.435795 3.027125 4.875257 3.475428 5.730733 3.685036 3.394752 5.837199 7.427003 1.562899 2.484876 0.000000 1.492524 3.103716 2.502130 2.492024 3.782198 3.532923 5.737601 2.449841 3.844336 6.202027 7.621086 2.419404 2.419875 1.552429 0.000000 2.480850 3.199165 3.781283 1.281437 2.401813 4.647384 6.840743 1.362597 5.345363 7.705459 9.003371 3.216864 3.301730 2.568623 1.532133 0.000000 3.134994 4.563319 3.524396 6.400181 7.173258 1.399646 2.332845 5.784151 1.363688 2.736371 3.698766 3.267110 2.582271 3.787726 4.026741 5.394908 0.000000 3.449804 4.490866 5.169534 6.836896 6.840504 1.412044 1.340566 5.638241 3.585321 4.520025 4.341788 3.769070 2.550628 4.838429 4.770422 5.716092 2.244424 0.000000 4.280145 5.696787 4.909253 7.730675 8.247968 2.243415 1.408152 6.889166 2.469223 2.415433 2.444497 4.528518 3.680292 5.195361 5.352374 6.665267 1.419308 2.165650 0.000000 5.406655 6.902639 5.494247 8.763841 9.465565 3.579866 2.587799 8.069594 2.853392 1.378621 1.364021 5.628181 4.953530 6.087355 6.328049 7.744532 2.425814 3.575382 1.426270 0.000000 4.701535 6.167342 3.643306 7.439975 8.712115 3.642082 4.107022 7.286729 1.368895 1.360278 3.595445 4.713940 4.523262 4.637226 5.095453 6.620066 2.280605 4.454825 2.718588 2.354696 0.000000 3.316010 2.139681 2.609635 4.826254 6.184903 2.682608 4.620811 5.042384 3.136880 5.240369 6.446647 1.106396 2.234056 2.212362 3.363495 4.283698 3.080958 3.806504 4.246114 5.222115 4.322655 0.000000 2.122323 2.278979 4.296337 4.542780 4.521614 2.074992 3.918576 3.443173 4.220600 6.156831 6.691450 2.165984 1.105032 3.298175 3.095190 3.530425 3.420490 2.604331 4.271508 5.645521 5.522404 2.855239 0.000000 3.349280 2.636743 2.046832 2.570736 4.841482 4.498053 6.763754 3.888144 4.396355 6.812879 8.467145 2.219042 3.394622 1.104203 2.187055 2.616540 4.851948 5.823321 6.253755 7.124815 5.570225 2.785749 4.021580 0.000000 2.100122 4.174276 2.572734 2.953446 4.312438 4.105790 6.154172 3.033463 3.877280 6.098187 7.684192 3.341326 3.265919 2.190998 1.102894 2.173765 4.301193 5.352075 5.597567 6.390622 4.952617 4.141362 4.042649 2.758943 0.000000 3.927603 0.990258 3.829298 3.441733 4.793337 4.445139 6.553036 4.131937 5.355214 7.646453 8.808506 2.030563 3.243260 2.645382 3.464274 3.398846 5.272828 5.419855 6.468059 7.591808 6.635322 2.508495 3.260822 2.351589 4.465064 0.000000 3.752977 4.470328 5.858976 6.907260 6.555946 2.186242 2.158818 5.507246 4.583253 5.603708 5.255067 4.093305 2.832767 5.289872 5.105781 5.792099 3.280096 1.088275 3.226642 4.612048 5.525299 4.266793 2.433260 6.186545 5.806098 5.442566 0.000000 3.048395 4.068792 1.037509 4.910473 6.566490 3.109158 4.908287 5.215205 1.617257 3.943597 5.830801 2.643160 3.027573 2.053034 2.818550 4.277004 2.600668 4.472689 3.945755 4.467799 2.655972 2.589703 4.116654 2.930707 2.845041 4.355739 5.285136 0.000000 2.350221 3.966113 5.143142 3.248209 2.073435 4.370798 6.151327 1.018709 5.771798 7.835713 8.633088 4.036905 3.254717 4.012855 2.701771 2.138782 5.372910 4.991413 6.337059 7.549619 7.027038 5.104397 3.053795 4.451603 3.253033 4.571620 4.805054 5.253218 0.000000 5.287965 6.682665 3.637079 7.618978 9.141430 4.564041 5.199038 7.733445 2.095722 2.089670 4.448671 5.219379 5.249257 4.862880 5.408790 6.929275 3.270553 5.492761 3.811636 3.327595 1.093183 4.821569 6.305257 5.671170 5.114263 7.021879 6.547730 2.811125 7.583149 0.000000 7.412134 8.925755 7.392368 10.795745 11.453047 5.589334 4.112124 10.060466 4.773833 2.542719 1.018448 7.667137 6.994938 8.103574 8.340776 9.770534 4.486716 5.339192 3.356053 2.060978 3.895599 7.187410 7.627217 9.123266 8.314261 9.604641 6.269046 6.365575 9.489800 4.558861 0.000000 6.809986 8.219452 7.429858 10.358768 10.674953 4.786892 2.807848 9.352609 4.827454 3.286990 1.018308 7.133924 6.247709 7.838223 7.957647 9.254404 4.053066 4.141776 2.655227 2.070116 4.419733 6.742485 6.661568 8.889212 8.111875 9.006831 4.910264 6.422219 8.682802 5.349768 1.772338 0.000000 4.453527 4.505642 5.992040 2.060706 1.011698 6.542751 8.607368 1.906612 7.585898 9.917285 11.042236 5.106969 5.143398 4.715408 3.806164 2.283256 7.490492 7.372547 8.666282 9.842662 8.878608 6.176319 4.950834 4.461229 4.308625 4.546017 7.163984 6.547156 2.807224 9.211147 11.862818 11.183186 0.000000 C10H12N6O5 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 0 284.14419999999984 AuxInfo=1/0/N:21,18,19,14,12,15,20,17,16,13,11,10,9,7,8,6,3,2,4,5,1/CRV:1.3,2.3,3.3,7.3,8.3,9.3,12.2,13.2,14.2,19.1/rA:33OOOO1ONN2NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;;;;s2;s1s6s12;s3s12;s1s14;s4s8s15;s6s9;s6s7;s7s17;s10s11s19;s9s10;s12;s13;s14;s15;s2;s18;s3;s8;s21;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7220324 0.1716281 0.1566512 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= 11325 NPrTT= 59130 LenC2= 9852 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.52D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1091.22672845395 -1090.95643740615 0.270291047806 -1091.44472574048 -0.488288334335 -1091.50234317693 -0.057617436450 -1091.53110850219 -0.028765325262 -1091.53803060463 -0.006922102436 -1091.53923326265 -0.001202658018 -1091.53929969816 -0.000066435513 -1091.53931562166 -0.000015923504 -1091.53912865346 0.000186968201 -1091.53912684424 0.000001809226 -1091.53912947070 -0.000002626466 -1091.53912943139 0.000000039310 -1091.53912955157 -0.000000120174 -1091.53912955596 -0.000000004389 -1091.53912955626 -0.000000000301 -1091.53912955633 -0.000000000071 -1091.53912955633 0.000000000002 -1091.53912956 18 1.086944514327e+03 -6.059106382260e+03 2.128346032190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500020. 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= 27495 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= 1.21D-14 1.00D-09 XBig12= 4.28D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.01D+02 2.78D+00. 99 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.68D-01 7.74D-02. 99 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.93D-04 2.22D-03. 90 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.84D-07 2.81D-05. 21 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.61D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.52D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.670 -2.420 167.373 14.461 -4.211 96.921 413.444 4.714 364.533 41.948 -6.974 163.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2816S 2018-04-15T13:50:15.000+02:00 -18.81655 -18.80425 -18.78912 -18.75233 -18.73316 -14.09547 -14.08502 -14.04811 -14.03824 -14.03077 -14.02186 -10.02750 -10.02079 -10.01456 -10.00606 -9.99650 -9.99036 -9.98416 -9.97825 -9.96752 -9.96332 -1.02132 -0.99794 -0.97354 -0.95340 -0.94100 -0.93118 -0.91131 -0.88879 -0.85210 -0.82073 -0.80136 -0.73321 -0.71646 -0.70886 -0.64290 -0.62642 -0.61104 -0.59247 -0.57258 -0.56845 -0.54423 -0.52064 -0.50436 -0.49871 -0.49224 -0.48244 -0.47644 -0.46473 -0.45264 -0.43443 -0.43047 -0.42489 -0.42164 -0.40251 -0.39726 -0.38634 -0.37275 -0.36537 -0.36207 -0.34911 -0.34891 -0.34044 -0.31587 -0.30797 -0.29891 -0.28311 -0.26958 -0.26807 -0.26133 -0.25568 -0.24910 -0.23046 -0.22481 -0.22304 -0.20872 -0.20147 -0.08883 -0.06572 -0.03962 -0.03596 -0.00618 0.01612 0.04089 0.04324 0.05624 0.05973 0.06921 0.07471 0.07915 0.08338 0.09052 0.09484 0.10577 0.11230 0.12115 0.12287 0.14032 0.14701 0.14955 0.15753 0.17198 0.18238 0.18800 0.19428 0.20985 0.21166 0.21910 0.22554 0.23237 0.23954 0.24755 0.25159 0.26096 0.26485 0.27563 0.28596 0.29949 0.30095 0.30279 0.31051 0.31518 0.31871 0.32219 0.33279 0.34975 0.35323 0.36431 0.36944 0.37488 0.38311 0.39181 0.39743 0.40322 0.41326 0.41799 0.42164 0.43265 0.44179 0.45502 0.46484 0.47001 0.48047 0.49027 0.49524 0.50830 0.52116 0.54109 0.54589 0.55542 0.57072 0.57980 0.59772 0.60526 0.61060 0.62024 0.62590 0.63008 0.65013 0.66558 0.67307 0.70032 0.70438 0.72934 0.74601 0.75610 0.76056 0.77720 0.80143 0.80868 0.81303 0.83021 0.83546 0.84071 0.85282 0.87126 0.87761 0.89155 0.90474 0.93523 0.94660 0.95658 0.96746 0.98208 0.99033 0.99764 1.00888 1.03324 1.04132 1.05503 1.06427 1.09163 1.10323 1.12241 1.13687 1.16586 1.17345 1.20810 1.24040 1.27546 1.29362 1.31997 1.36734 1.39800 1.45247 1.45618 1.48383 1.52285 1.61575 1.67061 1.72024 1.77395 1.84319 22.31831 22.37295 22.42866 22.46593 22.48128 22.53611 22.56678 22.58332 22.62255 22.68805 31.41159 31.42738 31.46476 31.49939 31.52100 31.53951 41.44176 41.49633 41.51565 41.54145 41.60335 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 N C C C C C C C C C C H H H H H H H H H H H H -0.278031 -0.447911 -0.443819 -0.320564 -0.373998 -0.164927 -0.079113 -0.299942 -0.212855 -0.054131 -0.602215 -0.170709 -0.079438 -0.197972 -0.168683 0.239970 0.266317 -0.200628 -0.107307 0.174691 -0.306755 0.271350 0.251804 0.280258 0.293498 0.360752 0.277030 0.402101 0.360216 0.259442 0.341231 0.350914 0.379422 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 O O O O O N N N N N N C C C C C C C C C C -0.278031 -0.087160 -0.041718 -0.320564 0.005424 -0.164927 -0.079113 0.060274 -0.212855 -0.054131 0.089930 0.100641 0.172366 0.082286 0.124816 0.239970 0.266317 0.076402 -0.107307 0.174691 -0.047312 0.00000 -1.80689769e+00 -1.16872067e+00 3.60377331e-01 2.37669780e+02 -2.42011837e+00 1.67373181e+02 1.44610803e+01 -4.21113352e+00 9.69212576e+01 -11.6597 -2.0762 0.0005 0.0005 0.0007 7.4379 28.5452 44.1559 48.1033 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 28.4614 44.1181 48.0729 62.8724 81.1783 121.4505 138.3194 170.2240 182.5693 207.7490 223.4735 247.3953 267.1184 281.4090 287.5047 302.1999 321.4748 337.5162 365.3610 398.6081 454.3460 467.5536 490.8948 512.9038 523.5774 539.6542 547.5336 557.9921 564.3448 596.0678 603.4596 648.0625 671.6707 686.8229 714.7624 757.7494 766.1347 793.1378 812.9014 827.3844 867.0243 875.1023 903.1694 922.9912 927.0224 939.6050 951.6960 963.5747 988.8030 1007.1153 1027.4673 1035.7880 1058.1945 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