Gaussian 09 GINC-KIMIK2028 CBGUSER 000232175 EM64L-G09RevD.01 20-Dec-2017 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 232.1572999999999 0 1 AuxInfo=1/0/N:12,13,10,11,18,15,8,9,16,17,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:34ONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s1s8;s8;s9;s10;s11s12;s2s4;s2s3;s3s14;s5s6s16;s4s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s1;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30641.inp" -scrdir="/scratch/" chk=000232175.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 000232175 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 18 9 30 8 14 15 15 16 14 18 17 18 7 17 32 33 34 9 10 19 11 20 12 21 22 13 23 24 13 25 26 27 28 16 29 17 31 1.4324 0.9821 1.4783 1.3978 1.4343 1.3376 1.4043 1.3776 1.3556 1.38 1.3751 1.4145 1.3753 1.0247 1.0324 1.0324 1.5556 1.5409 1.13 1.5356 1.1156 1.533 1.106 1.1096 1.534 1.1073 1.1089 1.5344 1.1074 1.1086 1.1077 1.1079 1.4395 1.089 1.4274 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 8 8 14 15 14 17 7 7 17 6 6 33 2 2 2 9 9 10 1 1 1 8 8 11 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 13 13 25 11 11 11 12 12 27 2 2 4 2 2 3 3 3 14 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 14 15 15 16 18 18 17 32 32 33 34 34 9 10 19 10 19 19 8 11 20 11 20 20 12 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 4 16 16 3 29 29 14 17 17 6 16 16 5 31 31 110.832 125.1436 128.5407 106.1886 105.8125 113.4956 118.5099 124.3326 114.196 121.4528 109.9512 109.7816 105.2118 111.1039 110.7198 106.9504 111.1673 108.1319 108.6072 111.3784 110.6661 101.8466 109.6915 111.0152 112.0654 109.8154 110.6311 109.6865 110.8848 110.0929 105.6551 112.0114 109.7831 109.0083 110.1954 109.8416 105.8056 111.9919 109.6226 109.7303 109.8609 109.8392 105.5968 112.0834 109.5592 109.7902 109.7548 109.9077 105.5367 129.8789 105.7055 124.4133 112.1735 120.8756 126.9304 110.1146 133.0924 116.7926 119.2105 119.161 121.6282 127.6275 116.9983 115.3742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 17 17 32 32 7 7 32 32 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 1 1 1 8 8 8 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 4 4 3 3 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 7 7 7 7 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 8 11 20 9 10 19 9 10 19 4 16 4 16 3 29 3 29 2 29 14 17 2 16 5 31 6 16 4 31 33 34 33 34 5 16 5 16 1 11 20 1 11 20 1 11 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 13 25 26 13 25 26 13 25 26 12 27 28 12 27 28 12 27 28 11 27 28 11 27 28 11 27 28 3 17 3 17 5 6 5 6 -71.3148 50.988 170.2863 -146.7685 89.189 -28.9703 37.9092 -86.1333 155.7074 3.695 -176.85 179.8867 -0.6584 176.7838 -4.7542 0.7656 179.2275 -0.5163 -178.8649 0.0785 179.8377 179.2381 -0.1258 0.1202 -179.9287 179.7665 -0.0093 -0.0568 179.9914 56.8254 -58.4649 -121.6201 123.0896 0.7839 -179.446 179.1217 -1.1082 -58.7628 178.374 53.9776 65.0249 -57.8383 177.7653 -175.8417 61.295 -63.1013 -177.84 59.4386 -56.7253 58.1539 -64.5675 179.2686 -60.6947 176.5839 60.42 -68.3044 168.9353 53.4638 54.9793 -67.7811 176.7475 178.7631 56.0028 -59.4687 -55.7067 -177.9134 66.5482 66.8646 -55.3422 -170.8805 -176.5766 61.2166 -54.3217 -53.4411 -175.5302 69.0059 69.0851 -53.004 -168.4678 -174.7303 63.1806 -52.2832 53.6755 175.6528 -68.7048 175.7461 -62.2765 53.3659 -68.5173 53.4601 169.1025 0.3831 -179.4199 179.8761 0.0731 -179.7464 0.4835 0.0003 -179.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8745 LenP2D= 28785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.40D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00291 0.00487 0.00526 0.00751 0.01002 0.01110 0.01566 0.01681 0.01705 0.01762 0.01858 0.01945 0.01976 0.02014 0.02049 0.02159 0.02795 0.03797 0.03898 0.03936 0.04110 0.04211 0.04730 0.04781 0.04843 0.04956 0.05206 0.05437 0.05545 0.05642 0.06326 0.06506 0.07500 0.07880 0.08153 0.08198 0.08217 0.08403 0.09693 0.12098 0.12865 0.14361 0.14872 0.15539 0.15999 0.16007 0.16257 0.16405 0.17549 0.18974 0.21292 0.21766 0.22813 0.23721 0.24688 0.24976 0.25095 0.25447 0.25916 0.27207 0.27392 0.28166 0.28790 0.29012 0.29815 0.30820 0.32093 0.32657 0.32676 0.32776 0.32810 0.32865 0.32895 0.32913 0.33043 0.33210 0.33396 0.34931 0.35473 0.35998 0.39219 0.40323 0.42155 0.42421 0.42754 0.43308 0.44772 0.45391 0.46727 0.49055 0.49577 0.50704 0.51326 0.52617 0.55532 RFO step: Lambda=-2.40198653D-07. 1 2 3 0.00255581 0.00000320 0.00000000 0.00000184 0.00000119 0.00000119 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 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.80028 1.87177 2.79543 2.64557 2.65942 2.55028 2.65873 2.58380 2.57937 2.59790 2.59268 2.68126 2.60138 1.92831 1.94792 1.94769 2.93069 2.92756 2.09535 2.92035 2.08573 2.92767 2.09519 2.08740 2.93261 2.09340 2.08941 2.92631 2.09020 2.09584 2.08968 2.10171 2.68305 2.05254 2.69721 2.06790 1.89997 2.15706 2.27055 1.85472 1.81674 1.94954 2.06364 2.16596 2.03573 2.08146 1.92334 1.92294 1.91433 1.96277 1.96008 1.82864 1.94274 1.87929 1.88310 1.94923 1.93952 1.80833 1.91387 1.91335 1.93761 1.92009 1.91475 1.90540 1.92990 1.92637 1.86650 1.95215 1.89896 1.90045 1.90652 1.93298 1.87071 1.95303 1.91773 1.90000 1.92420 1.90399 1.86244 1.94846 1.90996 1.92601 1.92559 1.91024 1.84063 2.23374 1.84138 2.20804 1.97342 2.11398 2.19517 1.93848 2.31648 2.02821 2.08322 2.07983 2.12014 2.23711 2.02924 2.01684 -1.43374 0.70953 2.79142 -2.40891 1.66668 -0.37271 0.78351 -1.42408 2.81970 0.04099 -3.10768 -3.14110 -0.00658 3.10547 -0.07153 0.00798 3.11417 -0.00563 -3.10986 0.00118 3.13532 3.13148 -0.00163 0.00079 3.14156 -3.13756 0.00208 -0.00112 3.14130 1.05362 -1.06115 -2.07861 2.08981 0.00378 -3.13581 3.13578 -0.00381 -1.08123 3.04413 0.91271 1.13565 -1.02218 3.12959 -3.08693 1.03843 -1.09299 -3.05019 1.10624 -0.93385 1.01464 -1.11211 3.13099 -1.04366 3.11278 1.07269 -1.18588 2.98960 0.95613 0.97764 -1.13006 3.11965 3.09452 0.98681 -1.04666 -0.96170 -3.10530 1.14411 1.15602 -0.98759 -3.02136 -3.06545 1.07413 -0.95965 -0.93946 -3.07627 1.18901 1.16385 -0.97296 -2.99087 -3.06285 1.08353 -0.93438 0.92884 3.05667 -1.20869 3.06877 -1.08659 0.93124 -1.17464 0.95318 2.97101 0.00352 -3.13197 3.13817 0.00268 -3.13660 0.00300 -0.00276 3.13684 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 -0.00002 -0.00017 0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00031 0.00000 -0.00001 0.00013 -0.00015 0.00013 -0.00002 -0.00008 0.00005 -0.00009 -0.00013 -0.00026 -0.00003 0.00001 -0.00002 -0.00001 -0.00007 0.00009 0.00007 -0.00016 -0.00002 0.00001 0.00000 0.00002 -0.00006 0.00003 -0.00001 -0.00006 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00005 0.00000 -0.00011 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00007 0.00008 -0.00006 -0.00003 0.00021 0.00023 0.00000 0.00013 0.00008 -0.00008 0.00009 0.00001 -0.00026 0.00018 -0.00015 -0.00039 0.00013 0.00007 0.00014 -0.00006 0.00031 -0.00012 0.00000 0.00005 -0.00018 -0.00002 0.00018 -0.00002 0.00000 -0.00005 -0.00010 -0.00001 0.00004 0.00002 0.00001 0.00004 -0.00010 0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00008 0.00001 -0.00007 0.00005 0.00002 0.00037 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-0.00007 0.00003 0.00011 -0.00003 0.00022 0.00027 0.00013 0.00037 0.00013 -0.00001 0.00023 0.00027 0.00027 0.00042 0.00056 0.00056 0.00071 0.00036 0.00036 0.00051 -0.00025 -0.00017 -0.00033 -0.00014 -0.00006 -0.00023 -0.00030 -0.00022 -0.00038 0.00038 0.00057 -0.00003 0.00016 -0.00018 0.00013 -0.00041 -0.00011 2.80043 1.87179 2.79537 2.64553 2.65935 2.55030 2.65856 2.58365 2.57937 2.59779 2.59259 2.68075 2.60150 1.92832 1.94787 1.94765 2.93070 2.92762 2.09531 2.92019 2.08567 2.92767 2.09522 2.08743 2.93262 2.09343 2.08943 2.92626 2.09023 2.09586 2.08970 2.10172 2.68315 2.05249 2.69722 2.06787 1.89983 2.15720 2.27049 1.85470 1.81675 1.94958 2.06370 2.16609 2.03590 2.08116 1.92374 1.92345 1.91454 1.96264 1.96037 1.82859 1.94265 1.87931 1.88305 1.94938 1.93939 1.80808 1.91397 1.91324 1.93783 1.92003 1.91487 1.90539 1.92996 1.92642 1.86633 1.95213 1.89920 1.90038 1.90651 1.93299 1.87055 1.95317 1.91772 1.89995 1.92424 1.90403 1.86227 1.94852 1.91003 1.92599 1.92552 1.91033 1.84048 2.23375 1.84136 2.20805 1.97344 2.11427 2.19485 1.93848 2.31655 2.02814 2.08328 2.07984 2.12006 2.23705 2.02918 2.01695 -1.43072 0.71270 2.79465 -2.40537 1.67022 -0.36924 0.78510 -1.42250 2.82123 0.03957 -3.10952 -3.14097 -0.00687 3.10727 -0.07036 0.00809 3.11364 -0.00550 -3.10908 0.00086 3.13478 3.13139 -0.00122 -0.00005 -3.14113 -3.13779 0.00215 -0.00049 3.14060 1.05257 -1.06307 -2.07899 2.08856 0.00439 -3.13551 3.13570 -0.00420 -1.08160 3.04374 0.91206 1.13549 -1.02235 3.12915 -3.08718 1.03816 -1.09353 -3.05020 1.10612 -0.93383 1.01465 -1.11222 3.13103 -1.04360 3.11272 1.07277 -1.18604 2.98930 0.95592 0.97765 -1.13020 3.11961 3.09459 0.98674 -1.04663 -0.96159 -3.10533 1.14432 1.15629 -0.98746 -3.02099 -3.06532 1.07412 -0.95942 -0.93919 -3.07600 1.18943 1.16440 -0.97240 -2.99016 -3.06249 1.08389 -0.93387 0.92859 3.05650 -1.20902 3.06863 -1.08665 0.93101 -1.17494 0.95296 2.97063 0.00390 -3.13141 3.13815 0.00284 -3.13678 0.00313 -0.00317 3.13673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000019 0.009134 0.002556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.579380e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 18 9 30 8 14 15 15 16 14 18 17 18 7 17 32 33 34 9 10 19 11 20 12 21 22 13 23 24 13 25 26 27 28 16 29 17 31 1.4818 0.9905 1.4793 1.4 1.4073 1.3496 1.4069 1.3673 1.3649 1.3747 1.372 1.4189 1.3766 1.0204 1.0308 1.0307 1.5509 1.5492 1.1088 1.5454 1.1037 1.5493 1.1087 1.1046 1.5519 1.1078 1.1057 1.5485 1.1061 1.1091 1.1058 1.1122 1.4198 1.0862 1.4273 1.0943 -DE/DX = 0.0|-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 = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 8 8 14 15 14 17 7 7 17 6 6 33 2 2 2 9 9 10 1 1 1 8 8 11 8 8 8 12 12 21 9 9 9 13 13 23 10 10 10 13 13 25 11 11 11 12 12 27 2 2 4 2 2 3 3 3 14 5 5 6 4 4 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 14 15 15 16 18 18 17 32 32 33 34 34 9 10 19 10 19 19 8 11 20 11 20 20 12 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 4 16 16 3 29 29 14 17 17 6 16 16 5 31 31 108.86 123.5905 130.0929 106.2674 104.0917 111.7006 118.2378 124.1003 116.6388 119.2588 110.1991 110.1761 109.683 112.4583 112.3042 104.7736 111.3108 107.6752 107.894 111.6828 111.1261 103.6094 109.6568 109.627 111.0169 110.0133 109.7069 109.1715 110.5751 110.3726 106.9427 111.8497 108.8024 108.8879 109.2356 110.7513 107.1839 111.9002 109.878 108.8622 110.2486 109.0907 106.7099 111.6386 109.4327 110.3522 110.3282 109.4484 105.4604 127.9838 105.5035 126.5114 113.0689 121.1223 125.774 111.0667 132.7243 116.2078 119.3597 119.1653 121.4749 128.1769 116.2668 115.5563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 17 17 32 32 7 7 32 32 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 1 1 1 8 8 8 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 4 4 3 3 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 9 9 9 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 7 7 7 7 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 8 11 20 9 10 19 9 10 19 4 16 4 16 3 29 3 29 2 29 14 17 2 16 5 31 6 16 4 31 33 34 33 34 5 16 5 16 1 11 20 1 11 20 1 11 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 13 25 26 13 25 26 13 25 26 12 27 28 12 27 28 12 27 28 11 27 28 11 27 28 11 27 28 3 17 3 17 5 6 5 -82.1474 40.6529 159.9368 -138.0204 95.494 -21.3549 44.8917 -81.5939 161.5571 2.3485 -178.0568 -179.9718 -0.3771 177.9304 -4.0981 0.4571 178.4285 -0.3225 -178.182 0.0675 179.6405 179.4205 -0.0936 0.0454 -180.0017 -179.7689 0.1192 -0.0639 179.983 60.3682 -60.7993 -119.0954 119.7372 0.2168 -179.6685 179.6672 -0.2181 -61.95 174.4156 52.2944 65.0679 -58.5665 179.3123 -176.868 59.4976 -62.6236 -174.7633 63.3829 -53.5056 58.1348 -63.719 179.3925 -59.7973 178.3489 61.4604 -67.9457 171.2917 54.7823 56.0148 -64.7479 178.7427 177.3027 56.54 -59.9694 -55.1012 -177.9208 65.5524 66.2349 -56.5846 -173.1114 -175.6374 61.543 -54.9838 -53.827 -176.257 68.1251 66.6835 -55.7465 -171.3644 -175.4882 62.0818 -53.5361 53.2187 175.134 -69.2527 175.8275 -62.2572 53.3561 -67.302 54.6133 170.2266 0.2015 -179.4489 179.804 0.1536 -179.7139 0.1717 -0.158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1572999999999 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AuxInfo=1/0/N:12,13,10,11,18,15,8,9,16,17,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:34ONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s1s8;s8;s9;s10;s11s12;s2s4;s2s3;s3s14;s5s6s16;s4s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s1;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014724 0.000000 4.306621 2.300036 0.000000 5.328208 2.487069 3.649570 0.000000 7.075495 4.104127 3.782132 2.461788 0.000000 7.295446 4.690215 3.103805 4.245619 2.375007 0.000000 8.688184 6.004636 4.522648 5.157414 2.846190 1.418860 0.000000 2.509816 1.479278 3.738427 3.064140 5.206585 6.114606 7.383288 0.000000 1.481843 2.519164 4.409275 4.372290 6.405529 7.075287 8.394138 1.550855 0.000000 3.063740 2.515511 4.503876 3.838481 5.941380 6.851495 8.097846 1.549201 2.559590 0.000000 2.496959 3.859346 5.912092 5.289771 7.553729 8.479749 9.757335 2.530961 1.545382 2.991104 0.000000 3.663795 3.864465 5.988369 4.869809 7.175076 8.302060 9.512422 2.538316 2.995253 1.549258 2.564874 0.000000 3.090306 4.385918 6.462473 5.773902 8.090901 9.055923 10.336261 2.974894 2.565468 2.566678 1.551871 1.548535 0.000000 4.397937 1.399978 2.330539 1.367285 2.725280 3.698942 4.886140 2.537662 3.741716 3.436587 4.958090 4.741725 5.489163 0.000000 2.989432 1.407302 1.349552 3.583997 4.523950 4.356833 5.765798 2.617295 3.145761 3.406522 4.642947 4.827872 5.168231 2.245934 0.000000 4.986380 2.244639 1.406939 2.489053 2.416527 2.446211 3.772689 3.675496 4.671078 4.495858 6.056798 5.930748 6.614541 1.419808 2.173789 0.000000 6.399195 3.576618 2.596456 2.869413 1.374750 1.376591 2.469463 4.920633 5.989468 5.690189 7.314367 7.080435 7.876677 2.417223 3.587303 1.427303 0.000000 6.565507 3.618983 4.103655 1.364941 1.371989 3.617235 4.217811 4.403244 5.677407 5.118022 6.636640 6.176786 7.133911 2.261119 4.444722 2.719713 2.357346 0.000000 3.441893 2.062581 4.324516 2.587643 4.959611 6.257825 7.411496 1.108809 2.163058 2.164503 2.732885 2.746625 3.291461 2.571908 3.408622 3.919535 4.958577 3.940999 0.000000 2.045420 2.719349 4.341296 4.382360 6.240188 6.852534 8.136087 2.184779 1.103720 3.512504 2.197693 4.001028 3.527788 3.753707 3.239264 4.571637 5.815845 5.585140 2.507286 0.000000 2.756969 2.802720 4.374644 4.574085 6.421888 6.973516 8.280269 2.188082 2.832871 1.108727 3.413884 2.199272 2.876199 3.894940 3.233009 4.678293 5.956083 5.787498 3.086963 3.826594 0.000000 4.054418 2.716746 4.514104 3.420734 5.402624 6.461195 7.614000 2.178100 3.509873 1.104606 3.987115 2.193595 3.522882 3.219810 3.670563 4.268406 5.284417 4.568849 2.494872 4.340323 1.778546 0.000000 3.436933 4.125867 6.290569 5.040440 7.383924 8.572249 9.766638 2.793256 2.172307 3.406956 1.107780 2.857184 2.183627 4.980478 5.127673 6.203278 7.333574 6.345234 2.532530 2.500366 4.095052 4.222195 0.000000 2.697796 4.676211 6.540465 6.246184 8.429052 9.214022 10.514189 3.487543 2.171859 3.989263 1.105670 3.525860 2.201524 5.831690 5.260376 6.826034 8.112711 7.570335 3.745357 2.522531 4.232307 5.030528 1.781408 0.000000 4.420345 4.689574 6.664881 5.640805 7.852822 8.942263 10.132947 3.500982 3.992804 2.188366 3.523016 1.106084 2.192481 5.523537 5.543136 6.642324 7.758950 6.882351 3.765947 5.041784 2.515833 2.542312 3.868881 4.366190 0.000000 4.409920 4.141878 6.377017 4.583410 6.985331 8.398135 9.519664 2.810650 3.422064 2.177436 2.860144 1.109070 2.179776 4.764543 5.314994 6.084822 7.098666 5.845775 2.558937 4.254925 3.101662 2.486249 2.707118 3.873447 1.777326 0.000000 4.089376 5.412047 7.540103 6.576741 8.964733 10.063619 11.314372 3.960250 3.514927 3.523459 2.184721 2.193294 1.105813 6.438564 6.255381 7.627416 8.847199 7.922583 4.078506 4.357812 3.892236 4.360214 2.484680 2.547548 2.551833 2.486764 0.000000 2.843298 4.689844 6.527319 6.413791 8.600803 9.314237 10.647658 3.451560 2.889552 2.886446 2.201313 2.186725 1.112176 5.927294 5.198278 6.894265 8.229385 7.764435 4.041021 3.895135 2.754738 3.891750 3.105575 2.511122 2.485002 3.093580 1.765064 0.000000 2.343662 2.177235 2.171369 4.572763 5.606378 5.274136 6.692788 2.929281 2.999079 3.561441 4.459905 4.857680 4.944718 3.277604 1.086158 3.233848 4.625635 5.509708 3.898200 3.179580 3.119614 4.059563 5.144040 4.908903 5.520181 5.519981 6.039592 4.767060 0.000000 0.990500 3.579496 4.940150 5.840692 7.680687 7.946152 9.341859 2.868278 2.031225 2.909205 2.543880 3.283216 2.631138 4.972537 3.608264 5.616764 7.034155 7.115884 3.822137 2.858150 2.409584 3.948844 3.605857 2.737985 3.852624 4.193097 3.605161 2.088779 2.922122 0.000000 7.412242 4.546575 5.197145 2.093452 2.091690 4.464897 4.808836 5.117528 6.397007 5.751113 7.183979 6.628035 7.642730 3.258073 5.485566 3.813573 3.324956 1.094284 4.476236 6.309027 6.529706 5.135225 6.751463 8.140598 7.299417 6.132294 8.326611 8.371083 6.534148 7.928278 0.000000 7.088693 4.774434 2.798476 4.842163 3.295544 1.020418 2.086319 6.248089 7.072363 6.970419 8.546679 8.469355 9.124931 4.039151 4.141181 2.640889 2.075900 4.429979 6.553531 6.851101 6.940239 6.680640 8.758444 9.207931 9.093540 8.690100 10.174086 9.268872 4.916504 7.737899 5.357853 0.000000 8.958437 6.259972 4.970673 5.186186 2.833041 2.021309 1.030794 7.582830 8.541040 8.432798 9.862886 9.779323 10.553395 5.075439 6.146365 4.102470 2.762193 4.147041 7.489045 8.177583 8.716659 7.986476 9.774809 10.597778 10.472878 9.697100 11.493766 10.944597 7.101719 9.672945 4.609247 2.758452 0.000000 9.076636 6.270093 4.976344 5.192925 2.835350 2.020946 1.030674 7.585209 8.733659 8.143601 10.034261 9.533683 10.488196 5.082034 6.154260 4.106608 2.764416 4.152266 7.571521 8.578828 8.357039 7.533868 10.018442 10.863748 10.075102 9.499879 11.441875 10.823415 7.117073 9.657420 4.613987 2.761239 1.685378 0.000000 1.1315413 0.2093564 0.1893230 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8747 LenP2D= 28741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.45D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -831.146976289133 -831.173148130303 -0.026171841171 -831.369628066601 -0.196479936298 -831.380038321412 -0.010410254811 -831.405447215808 -0.025408894396 -831.407330177896 -0.001882962088 -831.407625034384 -0.000294856488 -831.407657149953 -0.000032115569 -831.407660061474 -0.000002911521 -831.407590304972 0.000069756502 -831.407590132802 0.000000172170 -831.407590632743 -0.000000499941 -831.407590719960 -0.000000087217 -831.407590726947 -0.000000006988 -831.407590727449 -0.000000000502 -831.407590727551 -0.000000000102 -831.407590727566 -0.000000000015 -831.407590728 17 8.276476319882e+02 -4.602495386560e+03 1.611085141739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89024828e+00 2.33405987e-01 5.17650150e-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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002161102 -0.026196924 -0.009957409 -0.005351181 -0.005551855 -0.004900456 -0.009553438 -0.005393910 -0.002163710 0.014801974 -0.003351353 -0.003451408 -0.001539110 -0.002470144 -0.001431194 -0.000105696 -0.006402289 -0.004678975 -0.006460812 0.008587047 0.006399579 -0.005095803 0.010709796 -0.003046365 -0.006364433 0.019257175 -0.003026252 -0.005036057 0.002303677 0.006772012 0.005243714 0.008535306 -0.009248278 0.004587900 0.000085594 0.010216412 0.007455874 0.001229120 0.002757308 -0.017242554 -0.000500400 0.000880501 0.003027281 0.012625676 0.007708104 0.014287050 0.006239509 0.002287726 0.003437717 0.002824514 0.001875341 -0.006620505 -0.001839328 -0.000487118 -0.000252759 -0.013035362 -0.001444898 0.001942652 0.003320584 0.008759037 0.000592258 -0.002047925 -0.001731792 0.000632446 0.000371044 -0.003248490 -0.001453314 0.000389475 0.001716843 -0.002235104 -0.000426884 0.000155655 0.000034927 -0.000067374 -0.000128090 -0.000871684 0.000515359 -0.001683662 -0.000444534 -0.001089273 -0.000999008 0.000693111 -0.002482082 0.000790956 -0.002522252 0.001880088 0.000767368 0.004630646 -0.002944463 0.004436573 0.002075261 -0.004761321 -0.003220587 0.004718542 0.004397143 0.002562156 0.000161275 0.000271841 -0.005704244 0.000665508 -0.004982059 0.002466366 0.026196924 0.006147705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.413524932229 -831.413658579364 -0.000133647135 -831.413657906153 0.000000673212 -831.413605717107 0.000052189046 -831.413605556761 0.000000160345 -831.413606084129 -0.000000527367 -831.413606134466 -0.000000050338 -831.413606188991 -0.000000054524 -831.413606189716 -0.000000000726 -831.413606190058 -0.000000000342 -831.413606190063 -0.000000000005 -831.413606190079 -0.000000000016 -831.413606190 12 8.275723491896e+02 -4.596409801841e+03 1.608120834899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.774853 -14.061614 -14.047185 -14.016066 -13.999818 -13.997884 -13.993888 -9.986517 -9.968660 -9.968581 -9.959247 -9.958245 -9.957708 -9.932337 -9.916747 -9.915061 -9.912351 -9.911916 -0.953103 -0.941689 -0.920881 -0.883569 -0.832785 -0.802800 -0.762100 -0.741869 -0.697001 -0.688307 -0.679966 -0.602110 -0.593765 -0.586141 -0.575146 -0.542609 -0.520127 -0.505023 -0.489809 -0.467259 -0.457243 -0.452692 -0.445601 -0.435428 -0.420076 -0.417921 -0.411676 -0.396883 -0.383308 -0.379633 -0.371940 -0.370802 -0.355402 -0.342717 -0.328601 -0.312648 -0.309811 -0.302233 -0.295243 -0.284807 -0.255261 -0.246096 -0.239814 -0.230847 -0.227609 -0.208186 -0.200260 -0.191278 -0.057520 -0.033064 -0.004155 0.017412 0.055786 0.073606 0.074635 0.084969 0.087660 0.094422 0.101487 0.103019 0.109648 0.117681 0.127742 0.133945 0.140206 0.146293 0.150546 0.150939 0.155817 0.156760 0.166835 0.176465 0.186359 0.189635 0.191317 0.197982 0.199855 0.207942 0.219149 0.229626 0.239819 0.243740 0.253410 0.258382 0.268591 0.273148 0.274245 0.283756 0.292769 0.302051 0.303239 0.312395 0.316465 0.322705 0.333909 0.347451 0.351853 0.360351 0.361484 0.381494 0.390538 0.392005 0.398559 0.403202 0.415859 0.420847 0.424012 0.437865 0.440344 0.447344 0.451193 0.472362 0.483700 0.489348 0.498605 0.508277 0.520025 0.529796 0.533501 0.559918 0.574309 0.582885 0.592318 0.602656 0.621156 0.648599 0.652972 0.667478 0.677172 0.677656 0.688804 0.698567 0.717795 0.724571 0.755834 0.768068 0.807795 0.821265 0.833792 0.846657 0.871289 0.884868 0.914187 0.936862 0.939032 0.939732 0.948014 0.955177 0.960949 0.977748 0.997717 1.014972 1.037702 1.061355 1.073159 1.090682 1.099287 1.123037 1.136982 1.152153 1.164225 1.172950 1.176197 1.208739 1.222830 1.285948 1.304397 1.339099 1.374409 1.397083 1.407951 1.441624 1.492424 1.523993 1.574352 1.710973 22.355146 22.442655 22.477697 22.504637 22.560446 22.581263 22.595766 22.637034 22.648761 22.660705 22.728043 31.410035 31.476551 31.497290 31.528092 31.553142 31.574824 41.503683 29.118269 22.044364 22.046944 22.050492 22.046354 22.047277 22.046493 15.955319 15.959801 15.952649 15.955029 15.956671 15.958089 15.950891 15.958544 15.956990 15.957347 15.958138 1.880486 2.385230 1.933316 1.896507 1.969806 2.074377 1.523292 1.958747 1.652454 1.516207 1.800753 1.728677 1.616678 1.698563 1.461391 1.545288 1.391153 1.409663 1.676090 1.473633 1.301999 1.665281 1.306500 1.288208 1.477913 1.192792 1.217757 1.522799 1.371277 1.362715 1.337348 1.359731 1.221254 1.352936 1.199866 1.455965 1.418975 1.373832 1.404393 1.711402 1.969185 1.827821 1.785983 1.784516 1.920674 1.828976 1.920968 1.693138 1.765438 1.901500 1.946796 1.458713 1.728354 1.534990 1.419028 1.481275 1.093457 1.302404 1.320181 2.020739 1.447266 1.309706 1.865444 1.526084 1.676791 1.508172 1.582766 1.530141 1.708616 1.754646 1.431285 1.459439 1.643640 1.539402 1.519936 1.481528 1.351606 1.397496 1.610346 1.434147 1.906648 1.301589 1.569374 2.024764 1.747753 1.280131 1.401654 1.777208 1.711491 1.619993 1.783143 1.377063 1.463625 1.900921 1.779984 1.736315 2.100638 1.517109 2.312566 1.773621 1.936247 2.049957 1.892378 2.103137 2.079211 2.089296 2.814609 2.026040 2.093859 2.044851 2.345426 2.163403 3.043761 2.350664 2.184263 1.894787 2.121676 2.798686 2.044694 2.239276 3.210938 2.084922 2.097065 2.971733 2.112803 2.072068 1.940122 2.036988 2.166774 2.251431 2.224700 1.860585 2.184038 2.093110 2.387012 2.440595 2.621368 2.740254 2.620360 2.747003 2.776488 2.699695 2.991289 2.703735 2.871148 2.743408 3.059385 3.090939 2.899176 2.620809 2.848784 2.881685 2.808610 3.026713 2.760006 2.635474 2.808457 2.892061 2.787238 2.783256 2.768774 2.745761 2.753322 2.919594 2.800320 3.232907 3.478163 2.996570 2.954030 3.672394 3.172543 3.782803 3.981957 3.825664 4.101835 4.882329 57.408573 57.419067 57.403291 57.398304 57.412521 57.410856 57.405900 57.373189 57.384028 57.383089 57.395361 80.089534 80.055049 80.070844 80.070066 80.069202 80.069318 105.848318 8.275723491896D+02 PT3557.400S 2017-12-20T13:36:09.000+01:00 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 O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438219 -0.212077 -0.072295 -0.038399 -0.083335 -0.375083 -0.496273 -0.037870 -0.140489 -0.472040 -0.437789 -0.397580 -0.435506 0.111395 -0.227585 -0.114198 0.147030 -0.370450 0.245701 0.254176 0.208132 0.253125 0.210938 0.230113 0.215955 0.213190 0.225825 0.191967 0.320799 0.337254 0.236205 0.349961 0.298784 0.298636 0.00000 -13.99788 -13.99389 -9.98652 -9.96866 -9.96858 -9.95925 -9.95824 -9.95771 -9.93234 -9.91675 -9.91506 -9.91235 -9.91192 -0.95310 -0.94169 -0.92088 -0.88357 -0.83278 -0.80280 -0.76210 -0.74187 -0.69700 -0.68831 -0.67997 -0.60211 -0.59377 -0.58614 -0.57515 -0.54261 -0.52013 -0.50502 -0.48981 -0.46726 -0.45724 -0.45269 -0.44560 -0.43543 -0.42008 -0.41792 -0.41168 -0.39688 -0.38331 -0.37963 -0.37194 -0.37080 -0.35540 -0.34272 -0.32860 -0.31265 -0.30981 -0.30223 -0.29524 -0.28481 -0.25526 -0.24610 -0.23981 -0.23085 -0.22761 -0.20819 -0.20026 -0.19128 -0.05752 -0.03306 -0.00415 0.01741 0.05579 0.07361 0.07463 0.08497 0.08766 0.09442 0.10149 0.10302 0.10965 0.11768 0.12774 0.13395 0.14021 0.14629 0.15055 0.15094 0.15582 0.15676 0.16684 0.17646 0.18636 0.18964 0.19132 0.19798 0.19985 0.20794 0.21915 0.22963 0.23982 0.24374 0.25341 0.25838 0.26859 0.27315 0.27425 0.28376 0.29277 0.30205 0.30324 0.31239 0.31647 0.32270 0.33391 0.34745 0.35185 0.36035 0.36148 0.38149 0.39054 0.39200 0.39856 0.40320 0.41586 0.42085 0.42401 0.43786 0.44034 0.44734 0.45119 0.47236 0.48370 0.48935 0.49861 0.50828 0.52002 0.52980 0.53350 0.55992 0.57431 0.58288 0.59232 0.60266 0.62116 0.64860 0.65297 0.66748 0.67717 0.67766 0.68880 0.69857 0.71779 0.72457 0.75583 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85946 0.94462 0.91973 1.19650 1.02096 1.21869 0.40819 0.29752 0.45533 1.15923 0.83093 0.82776 0.73418 0.97712 1.01591 1.08731 0.10946 0.12956 0.33379 1.15983 0.83025 0.88754 0.78107 0.95810 1.02078 0.92089 0.01285 0.24144 0.27524 1.15975 0.83034 0.88540 0.73624 1.04435 0.97459 0.91296 0.11209 0.14335 0.24736 1.15971 0.83041 0.88149 0.72251 1.11104 0.92137 0.90925 0.24189 0.04587 0.24711 1.15909 0.83126 0.81940 0.71599 0.88582 1.04929 1.16744 0.10239 0.24305 0.39950 1.15942 0.83103 0.85189 0.77100 0.89956 1.11708 1.01164 0.26486 0.36039 0.23518 1.17434 0.81408 0.73058 0.58684 0.77656 0.92943 0.89413 -0.02909 0.13800 0.00187 1.17447 0.81403 0.73940 0.59667 0.90290 0.71433 0.91691 0.07535 0.03241 0.17265 1.17429 0.81420 0.72346 0.63093 0.88320 0.89886 0.88049 0.11722 0.17492 0.16350 1.17428 0.81421 0.72222 0.64097 0.86875 0.90284 0.89493 0.11132 0.18656 0.12960 1.17429 0.81426 0.72231 0.62669 0.85887 0.91006 0.88761 0.07810 0.18686 0.13543 1.17430 0.81428 0.72196 0.62577 0.89640 0.90308 0.85416 0.15889 0.20531 0.06680 1.17427 0.81406 0.76647 0.26805 0.85919 0.88889 0.85131 0.02086 0.07281 0.16450 1.17444 0.81413 0.78215 0.45675 0.90814 0.83293 0.81913 0.09587 0.15138 0.19000 1.17419 0.81397 0.74990 0.39161 0.91949 0.85884 0.86678 -0.01887 0.13774 0.21568 1.17439 0.81401 0.77612 0.25590 0.89810 0.85440 0.80437 0.10293 0.03089 0.14554 1.17446 0.81424 0.78108 0.47265 0.84129 0.90770 0.80553 0.20692 0.16851 0.20218 0.50896 0.24359 0.51739 0.23191 0.51270 0.27833 0.51284 0.24561 0.51109 0.27900 0.51187 0.25534 0.51404 0.27029 0.51239 0.27852 0.51359 0.26250 0.51514 0.29863 0.50608 0.18492 0.48850 0.17618 0.51621 0.24386 0.48751 0.16463 0.49759 0.20013 0.49767 0.20014 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 O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453356 -0.205251 -0.087992 -0.046422 -0.070652 -0.373218 -0.502057 -0.016726 -0.139120 -0.461068 -0.445665 -0.394491 -0.420955 0.119591 -0.224898 -0.109338 0.143339 -0.374575 0.247448 0.250697 0.208975 0.241551 0.209905 0.232785 0.215668 0.209092 0.223911 0.186230 0.309004 0.335317 0.239935 0.347863 0.302281 0.302193 0.00000 1.84245114e+00 3.33054462e-01 5.25023481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6830 0.8465 1.3345 4.9425 -91.6024 -109.5859 -109.7958 -3.2522 1.1954 -5.7495 12.0589 -5.9245 -6.1344 -3.2522 1.1954 -5.7495 45.3792 33.3038 29.4707 7.6452 30.7321 25.6615 -18.7109 19.6068 11.0374 -0.8682 -5909.7177 -740.7447 -681.7878 -260.2092 -30.0469 -100.1734 -147.1582 67.0624 -182.6168 -1129.0502 -1115.7973 -242.3383 -100.7299 8.0778 -3.3139 0 -831.4136062 3.09E-9 4.476E-5 8.9655273,-4.4047225,-4.5608048,-2.4179074,0.8887215,-4.2745823 C01 [X(C11H16N6O1)] 1.8424511 0.3330545 0.5250235 @ 0.000029911 -0.000003589 -0.000006095 -0.000042514 0.000060307 0.000021848 0.000013191 0.000050023 0.000076116 -0.000011543 -0.000025719 -0.000056288 0.000028070 -0.000015112 -0.000031834 -0.000250656 -0.000013147 0.000043431 0.000204347 0.000007183 0.000002930 -0.000021037 0.000037543 -0.000021150 0.000023460 0.000011295 -0.000019363 0.000035664 0.000018902 -0.000001485 -0.000063722 -0.000029214 0.000002737 0.000001101 -0.000012335 -0.000039106 -0.000011926 0.000013293 -0.000003522 0.000055956 0.000011142 0.000061174 -0.000018359 -0.000059018 0.000002428 -0.000024308 -0.000045806 -0.000077764 0.000052569 0.000094672 -0.000006988 -0.000006111 -0.000063166 0.000132427 -0.000004413 -0.000029799 0.000000025 -0.000019476 -0.000011983 0.000015056 -0.000004432 0.000002679 -0.000012063 0.000001160 -0.000004618 0.000005190 0.000019670 0.000010407 -0.000026671 -0.000008283 0.000005578 -0.000026917 0.000007492 0.000008924 0.000003985 0.000004267 0.000004970 0.000004890 0.000008891 -0.000002391 -0.000010043 0.000019217 -0.000002176 -0.000014909 -0.000011929 0.000011024 -0.000011590 -0.000008801 -0.000011488 -0.000012133 0.000009556 0.000018234 -0.000044633 0.000030179 0.000001373 0.000022699 -0.000013942 -0.000015980 0.000020509 -0.000023249 -0.000022010 0.000007109 232.1572999999999 AuxInfo=1/0/N:12,13,10,11,18,15,8,9,16,17,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:34ONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s1s8;s8;s9;s10;s11s12;s2s4;s2s3;s3s14;s5s6s16;s4s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s1;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232175 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.1572999999999 0 1 AuxInfo=1/0/N:12,13,10,11,18,15,8,9,16,17,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:34ONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s1s8;s8;s9;s10;s11s12;s2s4;s2s3;s3s14;s5s6s16;s4s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s1;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13108.inp" -scrdir="/scratch/" chk=000232175-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232175 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000300 0.000083 0.090526 0.029623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.166590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.3030306577 212 496 212 66 66 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 34 34 34 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 0 232.1572999999999 AuxInfo=1/0/N:12,13,10,11,18,15,8,9,16,17,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:34ONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s1s8;s8;s9;s10;s11s12;s2s4;s2s3;s3s14;s5s6s16;s4s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s1;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014724 0.000000 4.306620 2.300036 0.000000 5.328208 2.487070 3.649569 0.000000 7.075495 4.104127 3.782132 2.461787 0.000000 7.295446 4.690215 3.103805 4.245618 2.375006 0.000000 8.688184 6.004637 4.522648 5.157414 2.846190 1.418860 0.000000 2.509817 1.479277 3.738427 3.064140 5.206585 6.114606 7.383288 0.000000 1.481843 2.519164 4.409275 4.372290 6.405529 7.075287 8.394138 1.550855 0.000000 3.063740 2.515511 4.503876 3.838481 5.941380 6.851494 8.097846 1.549201 2.559590 0.000000 2.496959 3.859345 5.912091 5.289771 7.553728 8.479749 9.757335 2.530961 1.545382 2.991103 0.000000 3.663795 3.864465 5.988368 4.869809 7.175075 8.302059 9.512422 2.538316 2.995253 1.549258 2.564874 0.000000 3.090307 4.385917 6.462473 5.773902 8.090901 9.055922 10.336261 2.974894 2.565468 2.566678 1.551871 1.548536 0.000000 4.397937 1.399978 2.330538 1.367285 2.725280 3.698941 4.886140 2.537662 3.741716 3.436587 4.958090 4.741725 5.489163 0.000000 2.989432 1.407302 1.349552 3.583997 4.523950 4.356833 5.765799 2.617295 3.145761 3.406523 4.642946 4.827872 5.168231 2.245935 0.000000 4.986380 2.244639 1.406939 2.489052 2.416526 2.446211 3.772689 3.675496 4.671078 4.495858 6.056798 5.930748 6.614541 1.419808 2.173790 0.000000 6.399195 3.576619 2.596457 2.869413 1.374749 1.376590 2.469463 4.920633 5.989468 5.690189 7.314366 7.080435 7.876678 2.417223 3.587304 1.427304 0.000000 6.565508 3.618984 4.103655 1.364941 1.371989 3.617234 4.217811 4.403243 5.677408 5.118022 6.636639 6.176786 7.133911 2.261119 4.444722 2.719713 2.357345 0.000000 3.441893 2.062581 4.324514 2.587643 4.959611 6.257824 7.411496 1.108808 2.163058 2.164502 2.732885 2.746625 3.291461 2.571907 3.408622 3.919535 4.958577 3.940998 0.000000 2.045421 2.719350 4.341296 4.382361 6.240188 6.852535 8.136088 2.184780 1.103720 3.512505 2.197693 4.001028 3.527788 3.753708 3.239264 4.571637 5.815846 5.585141 2.507287 0.000000 2.756970 2.802720 4.374644 4.574086 6.421888 6.973516 8.280270 2.188083 2.832871 1.108727 3.413884 2.199272 2.876199 3.894940 3.233009 4.678294 5.956083 5.787498 3.086963 3.826595 0.000000 4.054418 2.716746 4.514104 3.420734 5.402624 6.461195 7.614000 2.178100 3.509873 1.104606 3.987115 2.193595 3.522882 3.219811 3.670563 4.268406 5.284417 4.568849 2.494872 4.340324 1.778545 0.000000 3.436933 4.125867 6.290569 5.040441 7.383925 8.572249 9.766638 2.793256 2.172307 3.406956 1.107780 2.857184 2.183626 4.980478 5.127673 6.203278 7.333574 6.345234 2.532531 2.500366 4.095053 4.222195 0.000000 2.697796 4.676211 6.540465 6.246184 8.429052 9.214022 10.514190 3.487543 2.171859 3.989263 1.105671 3.525860 2.201524 5.831690 5.260375 6.826034 8.112711 7.570335 3.745357 2.522531 4.232307 5.030529 1.781408 0.000000 4.420345 4.689573 6.664880 5.640804 7.852821 8.942262 10.132947 3.500982 3.992803 2.188365 3.523016 1.106084 2.192481 5.523537 5.543136 6.642323 7.758950 6.882351 3.765947 5.041784 2.515833 2.542312 3.868881 4.366190 0.000000 4.409920 4.141878 6.377016 4.583410 6.985330 8.398134 9.519664 2.810650 3.422064 2.177435 2.860144 1.109070 2.179776 4.764543 5.314994 6.084821 7.098666 5.845775 2.558937 4.254926 3.101662 2.486249 2.707118 3.873448 1.777326 0.000000 4.089376 5.412046 7.540103 6.576741 8.964732 10.063618 11.314372 3.960250 3.514926 3.523458 2.184721 2.193294 1.105812 6.438564 6.255381 7.627416 8.847199 7.922582 4.078506 4.357812 3.892236 4.360214 2.484679 2.547549 2.551832 2.486764 0.000000 2.843298 4.689843 6.527318 6.413791 8.600803 9.314237 10.647658 3.451561 2.889553 2.886446 2.201313 2.186725 1.112176 5.927294 5.198278 6.894265 8.229385 7.764435 4.041021 3.895136 2.754738 3.891750 3.105575 2.511122 2.485001 3.093581 1.765064 0.000000 2.343662 2.177236 2.171369 4.572764 5.606378 5.274137 6.692789 2.929282 2.999080 3.561442 4.459905 4.857680 4.944718 3.277604 1.086158 3.233848 4.625635 5.509708 3.898200 3.179581 3.119615 4.059564 5.144040 4.908903 5.520180 5.519982 6.039593 4.767060 0.000000 0.990499 3.579495 4.940150 5.840692 7.680687 7.946152 9.341859 2.868278 2.031225 2.909205 2.543880 3.283216 2.631138 4.972537 3.608263 5.616764 7.034155 7.115884 3.822137 2.858150 2.409585 3.948844 3.605856 2.737984 3.852624 4.193097 3.605161 2.088780 2.922122 0.000000 7.412243 4.546576 5.197145 2.093452 2.091690 4.464897 4.808837 5.117527 6.397007 5.751113 7.183978 6.628035 7.642730 3.258073 5.485567 3.813573 3.324956 1.094284 4.476236 6.309028 6.529706 5.135225 6.751464 8.140598 7.299417 6.132293 8.326611 8.371083 6.534148 7.928278 0.000000 7.088693 4.774434 2.798476 4.842162 3.295544 1.020418 2.086319 6.248089 7.072363 6.970419 8.546678 8.469354 9.124931 4.039151 4.141182 2.640889 2.075900 4.429979 6.553530 6.851102 6.940239 6.680640 8.758444 9.207931 9.093540 8.690100 10.174086 9.268872 4.916504 7.737899 5.357853 0.000000 8.958437 6.259972 4.970673 5.186185 2.833041 2.021309 1.030794 7.582829 8.541040 8.432797 9.862885 9.779322 10.553395 5.075438 6.146365 4.102469 2.762192 4.147040 7.489044 8.177583 8.716659 7.986475 9.774809 10.597777 10.472878 9.697099 11.493766 10.944597 7.101719 9.672945 4.609246 2.758452 0.000000 9.076635 6.270093 4.976344 5.192925 2.835350 2.020945 1.030674 7.585209 8.733659 8.143601 10.034260 9.533682 10.488196 5.082033 6.154260 4.106607 2.764416 4.152265 7.571520 8.578828 8.357039 7.533868 10.018442 10.863748 10.075102 9.499879 11.441875 10.823415 7.117073 9.657420 4.613987 2.761239 1.685378 0.000000 C11H16N6O 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 0 232.1572999999999 AuxInfo=1/0/N:12,13,10,11,18,15,8,9,16,17,14,7,5,4,3,6,2,1/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:34ONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s1s8;s8;s9;s10;s11s12;s2s4;s2s3;s3s14;s5s6s16;s4s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s1;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1315413 0.2093564 0.1893230 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= 9870 NPrTT= 50512 LenC2= 8747 LenP2D= 28741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.45D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -831.161275784741 -831.188172749067 -0.026896964326 -831.378498243534 -0.190325494467 -831.388718081235 -0.010219837701 -831.411288747382 -0.022570666147 -831.413241484157 -0.001952736775 -831.413529553058 -0.000288068901 -831.413562234314 -0.000032681256 -831.413564982797 -0.000002748483 -831.413740058634 -0.000175075836 -831.413740038411 0.000000020222 -831.413740388670 -0.000000350259 -831.413740525652 -0.000000136982 -831.413740532918 -0.000000007266 -831.413740533916 -0.000000000998 -831.413740534072 -0.000000000156 -831.413740534112 -0.000000000040 -831.413740534072 0.000000000040 -831.413740534 18 8.275718172466e+02 -4.596409490735e+03 1.608120902296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 4.18D+02 1.50D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.11D+02 3.12D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 6.96D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 4.31D-04 2.54D-03. 70 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 9.53D-08 3.00D-05. 11 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 1.41D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 2.00D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.712 -2.389 153.554 1.144 -8.756 103.545 391.560 0.404 321.954 -0.324 -35.419 170.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2220.700S 2017-12-20T13:45:34.000+01:00 -18.77486 -14.06160 -14.04718 -14.01606 -13.99982 -13.99788 -13.99389 -9.98651 -9.96868 -9.96857 -9.95924 -9.95825 -9.95772 -9.93233 -9.91676 -9.91507 -9.91237 -9.91194 -0.95310 -0.94169 -0.92088 -0.88357 -0.83278 -0.80280 -0.76212 -0.74186 -0.69700 -0.68831 -0.67996 -0.60210 -0.59377 -0.58614 -0.57515 -0.54261 -0.52013 -0.50504 -0.48981 -0.46727 -0.45724 -0.45269 -0.44560 -0.43544 -0.42008 -0.41792 -0.41168 -0.39688 -0.38331 -0.37963 -0.37194 -0.37080 -0.35540 -0.34272 -0.32860 -0.31265 -0.30981 -0.30223 -0.29525 -0.28481 -0.25526 -0.24609 -0.23981 -0.23084 -0.22761 -0.20818 -0.20026 -0.19127 -0.05752 -0.03306 -0.00414 0.01741 0.05579 0.07359 0.07461 0.08497 0.08766 0.09442 0.10151 0.10302 0.10965 0.11768 0.12774 0.13394 0.14020 0.14629 0.15055 0.15094 0.15582 0.15676 0.16684 0.17646 0.18635 0.18964 0.19133 0.19799 0.19985 0.20794 0.21915 0.22963 0.23982 0.24376 0.25340 0.25838 0.26860 0.27316 0.27425 0.28374 0.29277 0.30206 0.30324 0.31239 0.31646 0.32272 0.33388 0.34746 0.35183 0.36033 0.36149 0.38152 0.39054 0.39202 0.39854 0.40321 0.41584 0.42084 0.42402 0.43787 0.44035 0.44734 0.45118 0.47236 0.48370 0.48936 0.49861 0.50828 0.52002 0.52979 0.53350 0.55991 0.57428 0.58288 0.59232 0.60264 0.62114 0.64862 0.65292 0.66746 0.67714 0.67766 0.68878 0.69855 0.71778 0.72457 0.75588 0.76808 0.80776 0.82125 0.83379 0.84665 0.87129 0.88488 0.91418 0.93687 0.93903 0.93973 0.94801 0.95518 0.96096 0.97774 0.99770 1.01500 1.03771 1.06135 1.07315 1.09068 1.09925 1.12305 1.13698 1.15216 1.16425 1.17295 1.17619 1.20877 1.22283 1.28595 1.30440 1.33910 1.37442 1.39709 1.40795 1.44164 1.49243 1.52399 1.57433 1.71095 22.35515 22.44265 22.47769 22.50464 22.56043 22.58125 22.59577 22.63702 22.64875 22.66069 22.72805 31.41004 31.47656 31.49730 31.52810 31.55315 31.57483 41.50368 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 O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453281 -0.205197 -0.088009 -0.046494 -0.070683 -0.373242 -0.502051 -0.017124 -0.139572 -0.460966 -0.445344 -0.394564 -0.420884 0.119777 -0.224965 -0.109286 0.143354 -0.374643 0.247549 0.250832 0.209023 0.241574 0.209894 0.232745 0.215674 0.209136 0.223888 0.186209 0.309051 0.335339 0.239934 0.347861 0.302281 0.302182 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 O N N N N N N C C C C C C C C C C C -0.117942 -0.205197 -0.088009 -0.046494 -0.070683 -0.025381 0.102413 0.230425 0.111260 -0.010369 -0.002705 0.030246 -0.010786 0.119777 0.084086 -0.109286 0.143354 -0.134709 0.00000 1.83918407e+00 5.91063311e-01 2.24941718e-01 2.32712094e+02 -2.38882252e+00 1.53553580e+02 1.14400100e+00 -8.75591823e+00 1.03545448e+02 -7.6334 -0.0004 -0.0003 0.0004 7.3394 8.8924 19.5764 43.4043 79.4665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3423 43.2876 79.4288 98.7692 136.2503 156.1261 162.9539 168.8156 204.0248 214.6532 236.1708 264.6088 267.5418 288.1853 305.1005 361.0630 380.7372 390.4277 473.6164 492.2465 508.7790 566.3421 582.1130 602.8768 642.3596 645.1184 664.3355 669.1045 727.1743 749.5152 789.5496 794.9459 805.8748 814.7303 848.0930 861.9969 863.6401 882.2781 902.6790 924.3370 940.1385 968.0742 1000.6478 1037.1459 1060.3006 1082.1836 1097.8811 1104.8474 1116.8317 1138.0498 1183.4663 1195.1313 1200.2662 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