Gaussian 09 GINC-KIMIK2024 CBGUSER 000029387 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 644.8629100000004 0 1 AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31605.inp" -scrdir="/scratch/" chk=000029387.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029387 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 36 127 127 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 18 18 22 23 23 23 15 16 19 20 32 21 33 20 21 22 11 13 14 17 22 31 12 24 25 15 16 20 26 27 21 28 29 17 18 19 19 30 23 34 35 36 2.1241 2.0967 2.0999 1.3573 0.981 1.3573 0.981 1.2245 1.2247 1.2267 1.4624 1.4625 1.4624 1.4019 1.3972 1.0177 1.5055 1.0882 1.0981 1.3917 1.392 1.5038 1.0956 1.0974 1.5037 1.0951 1.0981 1.3948 1.3949 1.3949 1.3949 1.0881 1.5081 1.0937 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 11 11 13 17 17 22 9 9 9 12 12 24 11 11 15 9 9 9 20 20 26 9 9 9 21 21 28 1 1 12 2 2 12 10 10 15 16 16 19 3 3 17 4 4 6 5 5 7 8 8 10 22 22 22 34 34 35 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 32 33 13 14 14 22 31 31 12 24 25 24 25 25 15 16 16 20 26 27 26 27 27 21 28 29 28 29 29 12 17 17 12 18 18 15 19 19 19 30 30 17 18 18 6 13 13 7 14 14 10 23 23 34 35 36 35 36 36 111.892 111.8882 110.4578 110.457 110.4556 127.9139 114.4934 117.5923 111.8798 106.7388 111.9219 115.2387 105.3299 105.6543 120.2535 119.3186 120.4278 108.6519 113.516 111.8766 105.4126 109.8282 107.3322 108.6587 114.6298 111.2183 105.9899 109.2015 106.9221 120.0364 120.1724 119.7912 122.641 117.5757 119.7833 120.3583 119.6398 120.0019 119.9953 119.9895 120.0152 122.5533 117.4463 120.0005 123.2069 112.9506 123.8133 123.2043 112.952 123.8148 127.6505 120.7994 111.5498 109.7381 109.8071 109.8648 108.9854 109.5363 108.8889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 22 22 31 31 17 17 31 31 9 9 24 24 25 25 11 11 16 16 11 11 15 15 9 9 26 26 27 27 9 9 28 28 29 29 1 1 12 12 2 2 12 12 10 10 15 15 16 16 30 30 8 8 8 10 10 10 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 21 21 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 22 22 22 22 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 6 13 7 14 12 24 25 12 24 25 20 26 27 20 26 27 21 28 29 21 28 29 15 19 15 19 8 23 8 23 15 16 15 16 15 16 1 17 1 17 2 18 2 18 4 6 4 6 4 6 5 7 5 7 5 7 10 19 10 19 19 30 19 30 3 18 3 18 3 17 3 17 34 35 36 34 35 36 0.8014 178.9042 0.7924 178.9046 177.5042 -55.5831 59.553 -59.9978 66.9149 -177.9491 -59.9963 -176.919 61.4244 177.5049 60.5822 -61.0744 179.9976 61.6601 -59.7718 -57.5031 -175.8406 62.7275 -90.0038 90.0012 89.7768 -90.2183 0.1844 -179.9985 -179.5902 0.2269 134.9826 -45.0001 12.8132 -167.1695 -103.1974 76.82 0.0103 -179.9931 179.9928 -0.0106 -0.0811 179.985 179.9363 0.0024 121.7427 -60.1679 -116.2594 61.83 -0.9246 177.1648 121.7405 -60.1606 -114.5942 63.5046 0.267 178.3658 0.0108 -179.9942 -179.9858 0.0092 -179.93 0.0647 0.0072 -179.9981 -0.0059 179.9954 179.9991 0.0003 179.9926 -0.0085 -0.002 179.9968 117.8177 -1.9572 -121.6921 -62.0137 178.2114 58.4765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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= 13041 NPrTT= 65097 LenC2= 11359 LenP2D= 35876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 3.85D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00084 0.00148 0.00304 0.00807 0.01005 0.01141 0.01594 0.01610 0.01718 0.01828 0.01948 0.02006 0.02052 0.02158 0.02168 0.02172 0.02230 0.02271 0.02349 0.02542 0.02834 0.03623 0.03769 0.04152 0.05029 0.05271 0.05911 0.06497 0.06567 0.06664 0.07121 0.07463 0.09708 0.10202 0.10477 0.13047 0.13267 0.13795 0.13844 0.14069 0.14440 0.15768 0.15890 0.15991 0.16039 0.16106 0.16187 0.16267 0.19044 0.19754 0.20773 0.22628 0.23172 0.23396 0.23781 0.24446 0.24744 0.24943 0.24978 0.25023 0.25092 0.25272 0.25518 0.26485 0.26647 0.26969 0.30816 0.31484 0.31799 0.32611 0.33695 0.33803 0.34048 0.34106 0.34238 0.34382 0.34420 0.34635 0.34778 0.35031 0.35302 0.36912 0.38448 0.38731 0.42563 0.43345 0.44664 0.45121 0.45674 0.46065 0.46192 0.47255 0.50228 0.51065 0.51243 0.53099 0.54755 0.70598 0.90531 0.92482 0.93758 RFO step: Lambda=-1.00729708D-07. 1 2 3 0.00190640 0.00000316 0.00000000 0.00000107 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4.08891 4.05808 4.06249 2.65465 1.88099 2.64437 1.88140 2.35746 2.36085 2.38027 2.82597 2.78282 2.78281 2.69449 2.65957 1.93274 2.87372 2.10440 2.08724 2.69738 2.69542 2.87482 2.08586 2.11889 2.88391 2.08361 2.11572 2.69463 2.66694 2.68344 2.65647 2.06227 2.87927 2.09000 2.07957 2.08712 1.90426 1.91017 1.96563 2.00968 1.95440 2.14632 2.05875 2.06238 1.98111 1.94111 1.85179 1.90397 1.90126 1.88116 2.13898 2.11425 2.02945 2.01239 1.89469 1.97078 1.85001 1.86089 1.86623 1.97349 1.91833 1.99037 1.86713 1.86504 1.84081 2.10444 2.03149 2.14689 2.12721 2.02118 2.13476 2.13155 2.10023 2.05140 2.08202 2.10033 2.10073 2.09664 2.06647 2.12004 2.12871 1.89853 2.25590 2.13336 1.91004 2.23952 2.13282 2.15654 1.99334 1.90657 1.89917 1.97293 1.88477 1.89041 1.90808 -0.01460 3.13612 -0.00111 -3.11963 -3.11072 -0.95581 1.08516 -0.84083 1.31408 -2.92814 -1.09439 3.11703 1.05085 2.89102 0.81926 -1.24693 2.80549 0.72045 -1.34217 -1.20236 2.99578 0.93316 -1.26574 1.87404 2.06927 -1.07414 0.05729 -3.11693 3.00509 -0.16913 1.82893 -1.34800 -0.34616 2.76010 -2.39538 0.71088 0.04972 -3.12178 -3.05815 0.05355 0.01848 -3.11369 3.12686 -0.00531 -3.07086 0.08073 -0.97445 2.17715 1.00970 -2.12189 -2.95144 0.21503 -0.83717 2.32931 1.12771 -1.98901 -0.09481 3.04854 3.07552 -0.06431 3.12079 -0.00537 -0.02969 3.12735 0.01921 -3.11332 -3.12411 0.02655 -3.11411 0.01857 0.01204 -3.13847 1.53503 -0.51881 -2.64211 -1.57343 2.65592 0.53262 0.00001 -0.00001 0.00000 0.00008 0.00000 0.00010 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00013 0.00001 0.00005 0.00002 -0.00002 0.00009 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00028 0.00014 0.00001 0.00000 0.00000 0.00011 -0.00005 -0.00003 0.00000 0.00003 -0.00017 0.00002 0.00002 -0.00014 0.00000 0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00001 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-0.00054 -0.00050 -0.00031 -0.00028 -0.00022 -0.00015 -0.00018 -0.00011 0.00007 0.00004 0.00004 0.00000 0.00018 0.00022 0.00012 0.00015 -0.00090 -0.00085 -0.00096 -0.00038 -0.00034 -0.00045 0.00004 -0.00004 0.00000 0.00011 0.00002 0.00012 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00012 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00000 -0.00003 0.00004 -0.00010 0.00005 -0.00023 0.00000 0.00007 0.00002 -0.00002 -0.00008 0.00000 0.00005 0.00001 0.00004 -0.00001 0.00009 -0.00015 0.00005 0.00002 -0.00007 -0.00005 0.00001 0.00000 0.00011 0.00009 0.00001 -0.00001 -0.00002 0.00002 -0.00011 -0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00005 0.00005 -0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00010 0.00009 0.00001 0.00003 -0.00014 0.00011 0.00002 -0.00004 0.00001 -0.00015 0.00008 0.00009 -0.00009 -0.00002 0.00008 0.00027 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-0.00033 0.00023 0.00026 0.00016 0.00020 0.00028 0.00024 0.00025 0.00022 -0.00247 -0.00228 -0.00262 -0.00181 -0.00162 -0.00195 4.08908 4.05805 4.06253 2.65479 1.88099 2.64458 1.88140 2.35743 2.36085 2.38031 2.82603 2.78322 2.78298 2.69448 2.65956 1.93274 2.87382 2.10433 2.08723 2.69733 2.69544 2.87465 2.08589 2.11891 2.88376 2.08364 2.11577 2.69471 2.66691 2.68339 2.65650 2.06227 2.87918 2.09006 2.07955 2.08711 1.90430 1.90998 1.96563 2.00904 1.95379 2.14630 2.05877 2.06245 1.98071 1.94124 1.85183 1.90408 1.90124 1.88132 2.13909 2.11414 2.02946 2.01262 1.89451 1.97058 1.85014 1.86102 1.86611 1.97359 1.91839 1.99016 1.86710 1.86516 1.84077 2.10447 2.03144 2.14690 2.12721 2.02122 2.13471 2.13161 2.10021 2.05137 2.08206 2.10031 2.10071 2.09669 2.06643 2.12004 2.12862 1.89851 2.25601 2.13329 1.90996 2.23967 2.13279 2.15651 1.99337 1.90634 1.89924 1.97313 1.88468 1.89032 1.90820 -0.01450 3.13585 -0.00125 -3.12002 -3.11201 -0.95716 1.08410 -0.84361 1.31124 -2.93069 -1.09299 3.11826 1.05246 2.89390 0.82195 -1.24385 2.80672 0.72159 -1.34087 -1.20231 2.99575 0.93329 -1.26444 1.87527 2.07009 -1.07337 0.05695 -3.11793 3.00522 -0.16966 1.82978 -1.34701 -0.34527 2.76113 -2.39473 0.71166 0.05075 -3.12119 -3.05724 0.05401 0.01812 -3.11381 3.12663 -0.00530 -3.07171 0.07948 -0.97529 2.17589 1.00884 -2.12316 -2.95171 0.21449 -0.83731 2.32889 1.12755 -1.98944 -0.09586 3.04755 3.07490 -0.06487 3.12067 -0.00546 -0.03004 3.12702 0.01943 -3.11306 -3.12395 0.02675 -3.11383 0.01881 0.01229 -3.13825 1.53255 -0.52109 -2.64472 -1.57524 2.65430 0.53067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.007794 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.246379e-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 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 18 18 22 23 23 23 15 16 19 20 32 21 33 20 21 22 11 13 14 17 22 31 12 24 25 15 16 20 26 27 21 28 29 17 18 19 19 30 23 34 35 36 2.1638 2.1474 2.1498 1.4048 0.9954 1.3993 0.9956 1.2475 1.2493 1.2596 1.4954 1.4726 1.4726 1.4259 1.4074 1.0228 1.5207 1.1136 1.1045 1.4274 1.4264 1.5213 1.1038 1.1213 1.5261 1.1026 1.1196 1.4259 1.4113 1.42 1.4057 1.0913 1.5236 1.106 1.1005 1.1045 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 11 11 13 17 17 22 9 9 9 12 12 24 11 11 15 9 9 9 20 20 26 9 9 9 21 21 28 1 1 12 2 2 12 10 10 15 16 16 19 3 3 17 4 4 6 5 5 7 8 8 10 22 22 22 34 34 35 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 32 33 13 14 14 22 31 31 12 24 25 24 25 25 15 16 16 20 26 27 26 27 27 21 28 29 28 29 29 12 17 17 12 18 18 15 19 19 19 30 30 17 18 18 6 13 13 7 14 14 10 23 23 34 35 36 35 36 36 109.106 109.4444 112.6221 115.1463 111.9788 122.9749 117.9578 118.1655 113.5091 111.2176 106.0996 109.0894 108.9343 107.7824 122.5545 121.1377 116.279 115.3017 108.5576 112.9173 105.998 106.6211 106.9272 113.0725 109.9119 114.0399 106.9784 106.859 105.4709 120.5755 116.3959 123.008 121.8802 115.8052 122.3126 122.1289 120.3342 117.5368 119.2911 120.3399 120.363 120.1286 118.4 121.4695 121.9662 108.7775 129.2538 122.2324 109.437 128.3151 122.2014 123.5606 114.2097 109.2384 108.8144 113.0403 107.9893 108.3127 109.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 33 33 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 22 22 31 31 17 17 31 31 9 9 24 24 25 25 11 11 16 16 11 11 15 15 9 9 26 26 27 27 9 9 28 28 29 29 1 1 12 12 2 2 12 12 10 10 15 15 16 16 30 30 8 8 8 10 10 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 20 20 21 21 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 22 22 22 22 12 12 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 6 13 7 14 12 24 25 12 24 25 20 26 27 20 26 27 21 28 29 21 28 29 15 19 15 19 8 23 8 23 15 16 15 16 15 16 1 17 1 17 2 18 2 18 4 6 4 6 4 6 5 7 5 7 5 7 10 19 10 19 19 30 19 30 3 18 3 18 3 17 3 17 34 35 36 34 35 -0.8366 179.6865 -0.0637 -178.7415 -178.2309 -54.7636 62.175 -48.1759 75.2914 -167.7699 -62.704 178.5929 60.2091 165.6433 46.9403 -71.4436 160.7428 41.2785 -76.9009 -68.8901 171.6456 53.4662 -72.5217 107.3745 118.5603 -61.5435 3.2827 -178.5869 172.179 -9.6906 104.7899 -77.2346 -19.8335 158.1421 -137.245 40.7305 2.8487 -178.8646 -175.2188 3.0679 1.059 -178.4014 179.156 -0.3044 -175.9475 4.6257 -55.8319 124.7413 57.8514 -121.5754 -169.1049 12.3206 -47.966 133.4594 64.6129 -113.9617 -5.4322 174.6687 176.2145 -3.6846 178.808 -0.3074 -1.7009 179.1837 1.1005 -178.3799 -178.9985 1.5211 -178.4252 1.0639 0.69 -179.8209 87.9505 -29.7257 -151.3816 -90.151 152.1728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 644.8629100000004 AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.111491 0.000000 6.122816 5.955884 0.000000 5.681719 5.237987 9.649088 0.000000 6.458985 5.375900 8.951986 5.658554 0.000000 6.469640 3.530068 8.872216 2.272034 5.471782 0.000000 6.900217 3.615727 8.033843 5.638728 2.272114 4.551347 0.000000 4.141488 7.213689 4.178404 9.123941 7.477839 9.182648 7.693943 0.000000 4.456401 2.899209 7.045811 3.399763 3.399702 2.930964 2.931024 6.551171 0.000000 3.232222 6.286863 3.265027 8.106397 7.951579 8.116485 7.785848 2.355970 5.986413 0.000000 3.258252 3.291389 6.387544 3.408799 4.603832 3.388814 4.308856 5.886560 1.462429 4.939130 0.000000 3.067271 3.079296 4.882433 4.848197 5.273337 4.487156 4.715173 4.802809 2.458932 3.695227 1.505538 0.000000 5.193072 3.930156 8.481245 2.386481 3.392699 2.410411 3.346990 7.771627 1.462506 7.223083 2.402649 3.752212 0.000000 4.527097 3.599444 6.904595 4.617160 2.386414 4.295881 2.410474 5.864392 1.462418 5.837321 2.402565 2.887749 2.402608 0.000000 2.124130 4.383224 4.387544 5.752197 6.039335 5.746299 5.812073 3.709396 3.628389 2.426351 2.512919 1.391698 4.825682 3.749079 0.000000 4.384211 2.096688 4.335837 5.548443 5.580726 4.592944 4.465582 5.268306 2.906878 4.191551 2.501321 1.391977 4.293388 3.304538 2.415912 0.000000 3.071705 4.885278 3.083434 7.075482 6.967645 6.852231 6.563981 3.010928 4.768367 1.401909 3.793222 2.410602 6.077326 4.732063 1.394762 2.789660 0.000000 4.913840 3.008279 3.009237 6.911032 6.574115 5.918625 5.408039 4.802110 4.245336 3.694216 3.785694 2.410889 5.664027 4.388286 2.789715 1.394925 2.415969 0.000000 4.387742 4.334139 2.099936 7.576295 7.205638 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AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.265729 0.000000 6.146155 6.052404 0.000000 6.986416 5.787842 10.735035 0.000000 5.735285 6.024448 7.778804 6.447009 0.000000 6.312238 3.684617 8.985767 2.320627 6.360580 0.000000 6.495319 5.124068 8.728789 4.638529 2.320289 4.704591 0.000000 3.551739 7.006048 4.641740 9.200991 4.994306 8.375046 6.732453 0.000000 4.216919 3.640542 7.259417 3.721391 3.699591 2.964055 2.912554 5.645133 0.000000 3.233178 6.406383 3.280143 9.338844 6.540490 8.085560 7.747984 2.335945 5.898373 0.000000 3.397287 3.387433 6.531521 4.338091 4.844060 3.081209 4.378690 5.393709 1.495437 5.079930 0.000000 3.140286 3.143473 5.011156 5.805726 4.937252 4.310832 4.983070 4.418036 2.522528 3.814150 1.520705 0.000000 5.021679 4.602738 8.706040 2.379823 4.357268 2.504465 3.051777 6.856842 1.472604 7.180903 2.469624 3.834359 0.000000 4.002379 4.533497 7.042750 4.800948 2.389226 4.401724 2.500766 4.684127 1.472599 5.480558 2.505280 2.946731 2.441380 0.000000 2.163758 4.452233 4.442073 6.878216 5.229998 5.602583 5.822767 3.301912 3.534874 2.495795 2.585738 1.427391 4.794163 3.493686 0.000000 4.453914 2.147442 4.412561 6.419559 5.393429 4.585828 5.294125 5.031660 3.283438 4.262963 2.567152 1.426355 4.626377 3.759187 2.423788 0.000000 3.075467 4.982242 3.114891 8.227255 5.864448 6.811597 6.742756 2.858375 4.767432 1.425862 3.908073 2.507650 6.116642 4.555797 1.425939 2.837678 0.000000 4.973595 3.040031 3.077717 7.828103 6.047278 5.966836 6.306553 4.800863 4.579207 3.763218 3.876109 2.485609 5.978769 4.779499 2.814063 1.411284 2.465104 0.000000 4.412482 4.380004 2.149775 8.614250 6.242540 6.931221 6.941862 3.797016 5.170081 2.468743 4.382337 2.861782 6.595036 5.093434 2.433516 2.430858 1.420015 1.405742 0.000000 6.020240 4.451181 9.356673 1.404783 5.696534 1.247516 4.024558 8.100981 2.529384 8.112441 3.055321 4.471005 1.521288 3.813819 5.629094 5.019218 6.935887 6.427924 7.246155 0.000000 5.453783 5.059114 7.847889 5.109480 1.399339 4.989241 1.249307 5.509047 2.501792 6.634155 3.836083 4.238460 3.054330 1.526098 4.854769 4.717703 5.732394 5.639415 6.069990 4.322499 0.000000 3.508878 7.250776 4.082090 9.755866 6.138393 8.758197 7.704580 1.259583 6.247256 1.407386 5.701967 4.583325 7.483091 5.510177 3.271012 5.148090 2.489626 4.731367 3.496107 8.607319 6.505533 0.000000 4.487333 8.715376 4.833182 11.111232 7.436746 10.177095 9.129107 2.455592 7.693703 2.461895 7.100764 6.019942 8.867560 6.930889 4.647962 6.591381 3.817288 6.075188 4.744012 10.005756 7.907611 1.523644 0.000000 2.733264 4.449651 6.990138 4.450042 5.283054 3.594053 4.998050 5.393308 2.163754 5.056260 1.113601 2.158778 2.715297 2.919520 2.685377 3.443852 4.102565 4.620871 4.867004 3.377011 4.367620 5.624555 6.902411 0.000000 4.286782 2.949261 6.952325 4.001038 5.681787 2.301324 4.840354 6.392269 2.091021 5.838871 1.104518 2.150009 2.689877 3.400120 3.375274 2.737853 4.588303 4.104793 4.843747 2.671883 4.542808 6.611251 7.997744 1.792024 0.000000 5.782395 5.128750 9.281390 2.549015 3.906760 3.172499 2.290162 7.220807 2.102744 7.832931 3.412349 4.621994 1.103788 2.578622 5.549152 5.300826 6.798950 6.597843 7.232001 2.111454 2.603847 7.990563 9.380469 3.722251 3.685162 0.000000 4.637353 5.492174 9.105183 2.581845 4.784608 3.177849 3.832149 6.863420 2.170659 7.205810 2.779921 4.190096 1.121269 2.843798 4.900803 5.225355 6.291692 6.543898 6.979575 2.132465 3.649326 7.446873 8.730768 2.552689 3.124838 1.787817 0.000000 3.654849 4.343857 5.999492 5.751716 2.518572 5.015734 3.220723 3.758675 2.119020 4.540922 2.639335 2.457960 3.390760 1.102597 2.776060 3.169027 3.624363 3.957491 4.126975 4.637826 2.127772 4.571325 6.036423 3.129399 3.605619 3.637919 3.782314 0.000000 3.595288 5.536937 7.557886 5.002732 2.653858 4.979237 3.139180 4.553404 2.182958 5.538172 2.970766 3.511644 2.719824 1.119590 3.724344 4.571237 4.839646 5.540206 5.634331 4.214829 2.138576 5.402950 6.702023 2.964844 3.950751 2.852396 2.672816 1.768554 0.000000 6.063875 3.062291 3.127493 8.421462 6.674063 6.437539 6.812282 5.666635 5.341661 4.639204 4.743287 3.469329 6.705346 5.593754 3.905279 2.176835 3.452149 1.091305 2.172086 7.020147 6.273440 5.589472 6.868279 5.573701 4.814453 7.264126 7.373857 4.803423 6.445351 0.000000 3.854832 6.951807 3.181582 10.071332 7.557625 8.721509 8.709487 3.227042 6.735528 1.022764 5.781299 4.499289 7.997753 6.430434 3.226881 4.839320 2.108675 4.193438 2.853194 8.835024 7.618729 2.094195 2.568837 5.713751 6.435300 8.711461 7.998526 5.509736 6.489885 4.962955 0.000000 7.714063 6.004938 11.245046 0.995377 7.333632 2.393989 5.423613 10.015715 4.477767 10.002193 4.938908 6.374760 3.255476 5.665342 7.515825 6.867642 8.842040 8.271272 9.143402 1.969659 5.969710 10.512463 11.875555 5.089332 4.404902 3.467244 3.498827 6.563179 5.936328 8.788564 10.685380 0.000000 6.728229 6.570700 8.485185 6.850456 0.995594 6.893125 2.399989 5.823888 4.450148 7.445138 5.695337 5.826132 4.958434 3.265770 6.186180 6.160999 6.770112 6.784263 7.048509 6.210190 1.968987 6.999284 8.262073 6.182725 6.456427 4.328849 5.446977 3.460207 3.550509 7.311575 8.459444 7.711745 0.000000 4.203665 9.173581 5.737525 11.048781 7.743240 10.265963 9.389941 2.965253 7.827333 2.970238 7.192936 6.279804 8.877093 7.096086 4.867919 7.043129 4.292170 6.695859 5.410991 10.025079 8.159726 2.157585 1.105978 6.825019 8.103547 9.423827 8.601946 6.317814 6.712252 7.572926 3.038944 11.823215 8.602677 0.000000 5.274408 9.313939 5.316882 11.683352 7.441819 10.837049 9.325943 2.630163 8.207403 3.335867 7.781615 6.717640 9.381183 7.287086 5.409534 7.240256 4.583743 6.693971 5.397430 10.601557 8.094534 2.148021 1.100460 7.634753 8.727939 9.786822 9.270229 6.385478 7.039806 7.429927 3.544893 12.488578 8.184331 1.784928 0.000000 5.105016 8.960638 4.454452 11.755561 8.301693 10.653551 9.901702 3.322930 8.330558 2.617089 7.604549 6.412682 9.554031 7.690479 5.052661 6.835149 4.020787 6.146681 4.751799 10.595971 8.707701 2.204210 1.104458 7.443606 8.411214 10.130819 9.457271 6.752531 7.552706 6.844432 2.300340 12.468356 9.128840 1.791819 1.798682 0.000000 0.1283081 0.0786085 0.0585381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 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 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= 13041 NPrTT= 65097 LenC2= 11406 LenP2D= 35801. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 4.51D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1021.35270795554 -1020.69147509302 0.661232862511 -1021.45048902916 -0.759013936132 -1021.59360947509 -0.143120445929 -1021.77246012925 -0.178850654161 -1021.80443378206 -0.031973652812 -1021.81048664504 -0.006052862977 -1021.81153255254 -0.001045907505 -1021.81159496880 -0.000062416259 -1021.81160355858 -0.000008589783 -1021.81160615371 -0.000002595125 -1021.81160662179 -0.000000468080 -1021.81160671604 -0.000000094254 -1021.81160672357 -0.000000007531 -1021.81160672615 -0.000000002581 -1021.81160672660 -0.000000000444 -1021.81160672667 -0.000000000070 -1021.81160672669 -0.000000000021 -1021.81160673 18 9.949130791590e+02 -6.043749610512e+03 2.192884316474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862128. IVT= 222973 IEndB= 222973 NGot= 939524096 MDV= 372449839 LenX= 372449839 LenY= 372382317 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.44792294e-01 -1.85310458e+00 -2.09171663e-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 53 53 53 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008790280 -0.009333318 0.004408409 -0.007352614 0.015838632 -0.017697358 0.012361703 0.004314599 -0.001464692 0.002710799 -0.029262752 0.013766958 -0.000612617 -0.020026082 0.025215476 -0.009288649 0.018580335 -0.033221007 -0.017970084 0.031337334 -0.016218108 -0.026993051 0.029358358 0.029114435 -0.000485282 0.003426187 0.004635956 0.011177426 -0.007959633 -0.001395535 -0.004791046 0.003773780 -0.007556443 -0.024242536 -0.018945623 0.014523026 -0.001613384 -0.005647786 -0.002296366 -0.004323748 -0.003251836 0.012293197 -0.003448905 0.000101805 -0.000857338 0.003564314 0.010188828 -0.005792186 0.014930456 -0.002453390 0.011368995 0.001261103 0.012940391 -0.006305041 -0.008281536 0.010009167 -0.005840737 -0.001184302 0.008255530 0.014129619 0.016470503 -0.003914596 -0.005139912 0.019580509 -0.021978949 -0.022432763 0.006180492 -0.003231000 -0.000590333 0.012082984 -0.012260115 0.006478747 -0.009729015 -0.000251816 -0.005694934 0.000340907 0.008661425 0.002662929 0.000532023 -0.009585930 0.007358918 0.005306329 0.000810223 -0.008865125 0.002836941 -0.006901704 0.008800196 -0.000640728 0.002527289 -0.001313015 0.006701091 -0.003886429 -0.000082734 -0.004807571 -0.002641348 -0.011094900 -0.007768464 0.009139862 0.003512883 0.001693159 -0.008272372 -0.001710256 0.000788925 0.000920863 0.003137437 0.006223587 -0.000379930 -0.005838394 0.033221007 0.011669610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.85525948776 -1021.85528802179 -0.000028534039 -1021.85528783370 0.000000188095 -1021.85528821364 -0.000000379940 -1021.85528826194 -0.000000048304 -1021.85528827883 -0.000000016884 -1021.85528827959 -0.000000000759 -1021.85528827971 -0.000000000122 -1021.85528827968 0.000000000030 -1021.85528828 9 9.933653679261e+02 -5.990623269698e+03 2.167568874810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862128. IVT= 222973 IEndB= 222973 NGot= 939524096 MDV= 372449839 LenX= 372449839 LenY= 372382317 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 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 -18.814897 -18.814025 -18.774863 -18.773491 -18.745626 -14.049514 -14.015394 -10.045358 -10.043695 -10.018054 -9.989030 -9.984707 -9.983297 -9.978364 -9.958697 -9.948236 -9.947316 -9.944847 -9.939604 -9.912176 -1.023038 -1.022283 -0.961927 -0.943608 -0.942446 -0.877539 -0.864663 -0.816661 -0.745457 -0.730290 -0.704726 -0.686733 -0.684502 -0.656310 -0.650298 -0.639728 -0.610820 -0.571698 -0.566802 -0.556943 -0.543095 -0.526709 -0.496391 -0.475670 -0.469839 -0.456707 -0.447918 -0.436410 -0.430942 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2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.03840 0.96682 1.07577 0.76639 0.97960 0.82225 0.41577 0.72240 0.04670 0.01834 0.02874 1.03813 0.96295 0.83801 0.99704 0.98902 0.47213 0.72239 0.72533 0.01743 0.03130 0.02632 1.03710 0.96288 0.80367 0.96256 1.05895 0.44360 0.68921 0.83255 0.01710 0.02796 0.02867 1.13237 0.85937 0.95401 0.89205 1.04208 1.22675 1.17488 0.26894 0.47264 0.39268 1.13237 0.85936 0.95535 0.88927 1.19954 1.16156 1.08259 0.42298 0.39052 0.31133 1.13254 0.85914 0.97715 0.86147 1.25062 1.05375 1.07083 0.43497 0.36460 0.22014 1.13255 0.85915 0.97754 0.85762 1.04851 1.12216 1.20368 0.23052 0.37825 0.42271 1.13253 0.85917 0.97573 0.86037 1.15642 1.02517 1.19407 0.31582 0.35500 0.34537 1.15935 0.83094 0.82674 0.74544 0.91290 1.16620 0.93949 0.08048 0.32825 0.09123 1.15915 0.83110 0.81972 0.74541 0.98267 1.17093 0.96603 0.21326 0.47585 0.12937 1.17428 0.81407 0.72455 0.71676 0.85373 0.90207 0.89867 0.08671 0.19325 0.18884 1.17438 0.81389 0.75250 0.40712 0.90628 0.86345 0.81419 -0.16101 -0.22102 0.02355 1.17424 0.81415 0.73125 0.65890 0.83953 0.92287 0.90849 0.07388 0.15988 0.14965 1.17424 0.81415 0.73030 0.66978 0.92405 0.91308 0.83098 0.15661 0.15413 0.05697 1.17458 0.81368 0.73825 0.80040 0.92229 0.78044 0.79913 0.25044 0.13356 0.26560 1.17455 0.81378 0.73938 0.76983 0.83301 0.86899 0.81278 0.13326 0.18166 0.23160 1.17433 0.81405 0.75724 0.30340 0.85145 0.87912 0.85060 -0.12135 -0.29389 0.03931 1.17438 0.81400 0.75853 0.50166 0.88186 0.90678 0.83336 -0.15333 0.19505 0.19102 1.17456 0.81382 0.74247 0.75570 0.82240 0.84332 0.85360 0.15013 0.13217 0.24615 1.17471 0.81391 0.81354 0.22953 0.79967 0.72047 0.89318 0.09963 0.15528 0.10347 1.17471 0.81392 0.81389 0.22373 0.83529 0.79343 0.78391 0.09393 0.15441 0.12027 1.17462 0.81414 0.79575 0.25027 0.88628 0.74436 0.82377 0.06046 0.14026 0.08128 1.17419 0.81431 0.72615 0.71859 0.86971 0.93052 0.93968 0.14926 0.22274 0.22637 0.50964 0.27144 0.50530 0.19872 0.50184 0.19075 0.50305 0.26881 0.50607 0.19296 0.50298 0.25315 0.51083 0.21064 0.48949 0.18862 0.47250 0.14571 0.47233 0.14509 0.50271 0.23888 0.50407 0.23149 0.50890 0.26985 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 I I I O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.118812 0.179955 0.135757 -0.415757 -0.404876 -0.225202 -0.232672 -0.219627 -0.081008 -0.493491 -0.552932 0.626691 -0.432834 -0.424304 -0.678374 -0.558844 0.745737 -0.103305 -0.534317 0.196611 0.192510 0.228819 -0.771523 0.218916 0.295980 0.307408 0.228136 0.300967 0.243871 0.278538 0.321886 0.381784 0.382581 0.258415 0.264438 0.221251 0.00000 1.12475962e+00 -9.80323051e-01 -2.04379799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8589 -2.4917 -0.5195 3.8277 -152.1500 -169.4329 -178.5416 1.9435 -4.7909 -0.3166 14.5581 -2.7247 -11.8334 1.9435 -4.7909 -0.3166 -75.5936 -31.6470 218.2770 -63.7122 -72.4080 19.6544 -90.0421 13.7523 68.5348 -28.9690 -8435.7664 -2746.6543 -3209.0856 -172.1611 390.7450 -373.4971 503.4679 -133.7467 602.5989 -2001.8196 -2126.1092 -893.6446 188.9738 29.5238 -185.3347 0 -1021.8552883 8.65E-9 2.998E-5 10.8236053,-2.0257584,-8.7978469,1.4449424,-3.5618897,-0.2353963 C01 [X(C13H13I3N2O5)] 1.1247596 -0.9803231 -0.2043798 @ -0.000004406 -0.000013562 -0.000006421 -0.000000762 -0.000005155 0.000024158 -0.000000026 -0.000000853 0.000005217 -0.000071247 -0.000027107 0.000004961 0.000079479 0.000017777 0.000090550 -0.000025487 -0.000003466 0.000041914 0.000028886 -0.000001998 0.000018143 -0.000012445 -0.000025167 0.000002999 0.000031603 0.000042541 -0.000019633 0.000002414 0.000024885 0.000009137 -0.000017170 -0.000009502 -0.000027303 0.000049254 -0.000023598 0.000046116 -0.000056537 -0.000000200 -0.000038460 -0.000015838 0.000015658 0.000015844 -0.000055568 0.000022898 -0.000017475 -0.000010188 0.000035754 -0.000015497 0.000025871 -0.000007872 -0.000002958 -0.000021070 -0.000013399 0.000013431 0.000025056 -0.000020817 0.000008370 0.000116486 0.000057310 -0.000032446 -0.000090379 -0.000049023 -0.000107352 0.000025484 0.000018205 -0.000003420 0.000003846 0.000035869 -0.000000104 -0.000001140 0.000015726 -0.000007762 0.000004588 0.000007086 -0.000002228 -0.000004930 0.000004483 0.000000294 0.000001502 0.000005219 0.000018207 0.000012474 -0.000008370 0.000009263 0.000010904 -0.000009821 0.000001546 0.000008596 0.000004661 0.000001970 -0.000002537 -0.000002982 -0.000003154 -0.000004847 0.000012884 -0.000003083 -0.000005834 -0.000004948 -0.000005123 -0.000008511 -0.000038161 -0.000005979 -0.000010963 -0.000029016 -0.000009091 -0.000006558 -0.000025939 -0.000004632 644.8629100000004 AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000029387 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H13I3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 644.8629100000004 0 1 AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-583.inp" -scrdir="/scratch/" chk=000029387-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 000029387 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 36 127 127 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000457 0.000104 0.086885 0.028769 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.742997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.8337112927 259 589 259 83 83 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 0 644.8629100000004 AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.265729 0.000000 6.146155 6.052404 0.000000 6.986416 5.787842 10.735036 0.000000 5.735285 6.024449 7.778805 6.447009 0.000000 6.312237 3.684617 8.985767 2.320628 6.360580 0.000000 6.495319 5.124068 8.728789 4.638529 2.320290 4.704591 0.000000 3.551739 7.006048 4.641740 9.200991 4.994306 8.375046 6.732453 0.000000 4.216919 3.640542 7.259417 3.721392 3.699592 2.964055 2.912554 5.645132 0.000000 3.233178 6.406384 3.280143 9.338844 6.540490 8.085560 7.747984 2.335945 5.898372 0.000000 3.397286 3.387434 6.531522 4.338091 4.844061 3.081209 4.378690 5.393708 1.495437 5.079930 0.000000 3.140286 3.143473 5.011156 5.805726 4.937253 4.310831 4.983069 4.418036 2.522527 3.814150 1.520705 0.000000 5.021678 4.602738 8.706040 2.379824 4.357269 2.504465 3.051777 6.856841 1.472604 7.180903 2.469624 3.834358 0.000000 4.002379 4.533497 7.042750 4.800949 2.389226 4.401724 2.500766 4.684126 1.472600 5.480557 2.505281 2.946731 2.441381 0.000000 2.163758 4.452234 4.442073 6.878216 5.229999 5.602583 5.822767 3.301913 3.534874 2.495796 2.585738 1.427391 4.794163 3.493686 0.000000 4.453914 2.147442 4.412562 6.419559 5.393430 4.585827 5.294125 5.031660 3.283438 4.262963 2.567152 1.426355 4.626377 3.759187 2.423788 0.000000 3.075467 4.982243 3.114891 8.227255 5.864448 6.811597 6.742756 2.858375 4.767431 1.425862 3.908073 2.507651 6.116642 4.555796 1.425940 2.837678 0.000000 4.973596 3.040030 3.077718 7.828103 6.047279 5.966835 6.306553 4.800864 4.579207 3.763219 3.876108 2.485610 5.978768 4.779499 2.814064 1.411284 2.465104 0.000000 4.412483 4.380004 2.149775 8.614250 6.242541 6.931221 6.941861 3.797016 5.170080 2.468743 4.382337 2.861782 6.595036 5.093434 2.433516 2.430858 1.420015 1.405743 0.000000 6.020239 4.451181 9.356673 1.404783 5.696534 1.247516 4.024557 8.100980 2.529384 8.112441 3.055321 4.471004 1.521288 3.813819 5.629094 5.019218 6.935887 6.427923 7.246154 0.000000 5.453783 5.059114 7.847890 5.109480 1.399339 4.989241 1.249307 5.509047 2.501792 6.634155 3.836083 4.238460 3.054330 1.526098 4.854770 4.717704 5.732394 5.639415 6.069990 4.322498 0.000000 3.508879 7.250775 4.082089 9.755866 6.138393 8.758196 7.704580 1.259584 6.247255 1.407385 5.701966 4.583324 7.483090 5.510176 3.271012 5.148090 2.489625 4.731367 3.496106 8.607318 6.505533 0.000000 4.487333 8.715376 4.833182 11.111233 7.436747 10.177094 9.129107 2.455593 7.693703 2.461895 7.100764 6.019942 8.867560 6.930889 4.647962 6.591381 3.817287 6.075188 4.744012 10.005756 7.907611 1.523644 0.000000 2.733263 4.449650 6.990138 4.450042 5.283055 3.594053 4.998050 5.393308 2.163754 5.056260 1.113600 2.158777 2.715297 2.919521 2.685377 3.443852 4.102565 4.620871 4.867004 3.377011 4.367620 5.624555 6.902410 0.000000 4.286782 2.949262 6.952326 4.001038 5.681788 2.301323 4.840354 6.392270 2.091021 5.838872 1.104518 2.150009 2.689876 3.400121 3.375275 2.737853 4.588303 4.104793 4.843747 2.671883 4.542808 6.611252 7.997744 1.792024 0.000000 5.782394 5.128749 9.281390 2.549015 3.906760 3.172499 2.290161 7.220807 2.102744 7.832931 3.412349 4.621993 1.103788 2.578622 5.549152 5.300826 6.798950 6.597842 7.232001 2.111454 2.603846 7.990562 9.380469 3.722251 3.685161 0.000000 4.637353 5.492174 9.105183 2.581845 4.784609 3.177848 3.832148 6.863420 2.170659 7.205811 2.779922 4.190095 1.121269 2.843799 4.900803 5.225355 6.291692 6.543898 6.979575 2.132464 3.649326 7.446873 8.730769 2.552690 3.124837 1.787816 0.000000 3.654848 4.343857 5.999493 5.751716 2.518572 5.015734 3.220724 3.758674 2.119020 4.540922 2.639335 2.457960 3.390760 1.102597 2.776060 3.169027 3.624362 3.957492 4.126975 4.637826 2.127773 4.571325 6.036422 3.129399 3.605620 3.637919 3.782314 0.000000 3.595287 5.536937 7.557887 5.002733 2.653859 4.979238 3.139181 4.553403 2.182959 5.538172 2.970766 3.511643 2.719824 1.119591 3.724344 4.571237 4.839645 5.540206 5.634330 4.214830 2.138577 5.402949 6.702022 2.964843 3.950751 2.852397 2.672817 1.768554 0.000000 6.063875 3.062290 3.127493 8.421462 6.674063 6.437538 6.812281 5.666635 5.341660 4.639204 4.743286 3.469329 6.705346 5.593753 3.905279 2.176835 3.452149 1.091305 2.172086 7.020146 6.273440 5.589472 6.868278 5.573701 4.814453 7.264125 7.373856 4.803423 6.445351 0.000000 3.854832 6.951807 3.181581 10.071332 7.557625 8.721509 8.709487 3.227042 6.735527 1.022764 5.781298 4.499289 7.997752 6.430433 3.226881 4.839320 2.108675 4.193438 2.853194 8.835024 7.618729 2.094195 2.568836 5.713750 6.435300 8.711461 7.998527 5.509735 6.489884 4.962955 0.000000 7.714062 6.004938 11.245046 0.995377 7.333632 2.393989 5.423612 10.015715 4.477767 10.002193 4.938909 6.374759 3.255476 5.665342 7.515825 6.867642 8.842040 8.271272 9.143402 1.969659 5.969709 10.512462 11.875555 5.089333 4.404902 3.467244 3.498827 6.563179 5.936328 8.788564 10.685380 0.000000 6.728229 6.570701 8.485186 6.850456 0.995593 6.893124 2.399990 5.823887 4.450148 7.445138 5.695338 5.826132 4.958434 3.265770 6.186180 6.161000 6.770113 6.784263 7.048509 6.210189 1.968987 6.999285 8.262074 6.182725 6.456427 4.328849 5.446977 3.460208 3.550509 7.311575 8.459444 7.711745 0.000000 4.203665 9.173581 5.737525 11.048781 7.743241 10.265963 9.389941 2.965254 7.827332 2.970238 7.192935 6.279804 8.877093 7.096085 4.867919 7.043129 4.292170 6.695860 5.410991 10.025079 8.159727 2.157585 1.105979 6.825019 8.103547 9.423827 8.601946 6.317813 6.712252 7.572926 3.038944 11.823215 8.602678 0.000000 5.274408 9.313939 5.316882 11.683352 7.441820 10.837049 9.325943 2.630163 8.207403 3.335866 7.781615 6.717640 9.381183 7.287085 5.409534 7.240256 4.583743 6.693972 5.397430 10.601556 8.094534 2.148021 1.100460 7.634752 8.727940 9.786822 9.270229 6.385478 7.039806 7.429927 3.544893 12.488578 8.184331 1.784928 0.000000 5.105016 8.960638 4.454452 11.755561 8.301694 10.653550 9.901703 3.322931 8.330558 2.617089 7.604549 6.412682 9.554031 7.690478 5.052661 6.835149 4.020787 6.146682 4.751799 10.595971 8.707701 2.204210 1.104457 7.443606 8.411215 10.130819 9.457272 6.752531 7.552706 6.844433 2.300340 12.468357 9.128840 1.791820 1.798682 0.000000 C13H13I3N2O5 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 0 644.8629100000004 AuxInfo=1/0/N:23,18,11,13,14,22,12,16,19,20,21,15,17,2,3,1,10,9,8,4,6,5,7/E:(4,5)(10,11)(20,22)(21,23)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1,23.1/rA:36IIIOOO1O1O1NNCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s9;s9;s1s12;s2s12;s10s15;s16;s3s17s18;s4s6s13;s5s7s14;s8s10;s22;s11;s11;s13;s13;s14;s14;s18;s10;s4;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1283081 0.0786085 0.0585381 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= 13041 NPrTT= 65097 LenC2= 11406 LenP2D= 35801. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 4.51D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1021.41385373781 -1021.43756439441 -0.023710656596 -1021.42747285432 0.010091540084 -1019.46646297629 1.961009878036 -1021.65548786330 -2.189024887016 -1021.68185997767 -0.026372114362 -1021.75546257714 -0.073602599473 -1021.83932825247 -0.083865675332 -1021.85391631884 -0.014588066365 -1021.85502497959 -0.001108660750 -1021.85516588804 -0.000140908454 -1021.85518574131 -0.000019853274 -1021.85518816600 -0.000002424689 -1021.85518915547 -0.000000989467 -1021.85518935629 -0.000000200820 -1021.85518939862 -0.000000042331 -1021.85518940643 -0.000000007807 -1021.85518940671 -0.000000000280 -1021.85518940677 -0.000000000065 -1021.85518940677 0.000000000005 -1021.85518941 20 9.933654106205e+02 -5.990623848196e+03 2.167569536877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=575862548. IVT= 223393 IEndB= 223393 NGot= 939524096 MDV= 372449419 LenX= 372449419 LenY= 372381897 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523473 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=575650178. 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.67D+02 9.20D+00. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.79D+02 3.29D+00. 108 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.45D-01 9.51D-02. 108 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.34D-04 1.75D-03. 99 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.42D-07 2.83D-05. 17 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.04D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 554 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.848 -13.544 272.383 -15.502 -7.338 152.108 549.863 -28.019 515.789 -18.466 -15.197 253.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4135S Wed May 3 07:56:36 2017 -18.81490 -18.81402 -18.77487 -18.77349 -18.74563 -14.04951 -14.01538 -10.04536 -10.04369 -10.01806 -9.98903 -9.98470 -9.98328 -9.97836 -9.95869 -9.94824 -9.94732 -9.94483 -9.93960 -9.91218 -1.02304 -1.02228 -0.96193 -0.94361 -0.94245 -0.87754 -0.86466 -0.81665 -0.74544 -0.73028 -0.70473 -0.68672 -0.68450 -0.65629 -0.65028 -0.63973 -0.61081 -0.57169 -0.56680 -0.55693 -0.54309 -0.52671 -0.49638 -0.47566 -0.46984 -0.45671 -0.44792 -0.43641 -0.43094 -0.42252 -0.42030 -0.41482 -0.40760 -0.39932 -0.39603 -0.39437 -0.37727 -0.37113 -0.36997 -0.36359 -0.35245 -0.34864 -0.34104 -0.33979 -0.33764 -0.33314 -0.32919 -0.32434 -0.29622 -0.29076 -0.28245 -0.28045 -0.26060 -0.25212 -0.24687 -0.24550 -0.23867 -0.23646 -0.23013 -0.22905 -0.22051 -0.21404 -0.18038 -0.10884 -0.08081 -0.07685 -0.07091 -0.06172 -0.05618 -0.05458 -0.03538 0.00436 0.02195 0.02455 0.03015 0.03308 0.03679 0.03984 0.04346 0.04790 0.05223 0.05762 0.06135 0.08410 0.09712 0.10955 0.11219 0.11922 0.12305 0.13067 0.13219 0.13815 0.14221 0.14943 0.15435 0.16086 0.16800 0.17107 0.17667 0.18085 0.18827 0.19269 0.19658 0.20174 0.21330 0.21938 0.22453 0.23646 0.24923 0.25540 0.26216 0.26457 0.27349 0.28174 0.29054 0.29806 0.30051 0.30587 0.30870 0.32042 0.32822 0.33930 0.34557 0.35308 0.35425 0.36237 0.36647 0.37024 0.37542 0.37955 0.38274 0.39620 0.40187 0.41599 0.42025 0.42760 0.43665 0.44101 0.44868 0.45675 0.46258 0.47711 0.48215 0.49213 0.49430 0.50437 0.51227 0.52732 0.54141 0.54586 0.56018 0.56877 0.58862 0.60834 0.61141 0.62031 0.62459 0.62845 0.63927 0.65310 0.65744 0.67981 0.68241 0.72637 0.73259 0.74479 0.76515 0.77196 0.77990 0.79180 0.79689 0.80648 0.82639 0.83257 0.84994 0.85691 0.86131 0.87069 0.87109 0.88527 0.90014 0.90265 0.93357 0.93876 0.95492 0.95876 0.96766 0.97768 0.99135 0.99831 1.02847 1.04047 1.05122 1.06580 1.07776 1.09965 1.10775 1.13502 1.15629 1.18522 1.20118 1.21741 1.22119 1.25901 1.26963 1.32665 1.33602 1.38837 1.40398 1.48259 1.54898 1.56015 1.57947 1.67635 1.68948 1.70509 12.80034 13.66892 14.15768 22.28067 22.38006 22.40087 22.40660 22.52002 22.55465 22.57978 22.60103 22.62376 22.64521 22.64852 22.67235 22.78038 31.49959 31.52456 41.44525 41.44907 41.52179 41.52915 41.54706 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 I I I O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.119001 0.179972 0.135810 -0.415763 -0.404880 -0.225179 -0.232658 -0.219539 -0.080854 -0.493401 -0.553038 0.626340 -0.432948 -0.424371 -0.678544 -0.558652 0.745526 -0.103085 -0.534157 0.196621 0.192529 0.228594 -0.771463 0.218846 0.296050 0.307433 0.228191 0.300972 0.243837 0.278515 0.321865 0.381783 0.382581 0.258395 0.264428 0.221247 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 I I I O O O O O N N C C C C C C C C C C C C C 0.119001 0.179972 0.135810 -0.033981 -0.022299 -0.225179 -0.232658 -0.219539 -0.080854 -0.171536 -0.038142 0.626340 0.102675 0.120437 -0.678544 -0.558652 0.745526 0.175430 -0.534157 0.196621 0.192529 0.228594 -0.027394 0.00000 -9.92054806e-01 6.97867848e-01 -8.93687516e-01 3.28848457e+02 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