Gaussian 09 GINC-KIMIK2021 CBGUSER 000154710 EM64L-G09RevD.01 1-Sep-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 318.2431999999998 0 1 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18342.inp" -scrdir="/scratch/" chk=000154710.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 000154710 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 2 3 6 9 8 8 13 24 10 21 19 10 12 11 14 16 15 25 17 18 15 26 27 20 28 19 29 22 30 23 21 31 32 23 33 34 1.4553 1.4548 1.7208 1.7554 1.2548 1.2548 1.4381 1.0285 1.3464 1.3527 1.42 1.3922 1.397 1.4107 1.4052 1.4014 1.3894 1.0858 1.3897 1.3898 1.3918 1.0877 1.0857 1.3875 1.0876 1.3949 1.0875 1.395 1.085 1.3949 1.38 1.0836 1.085 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 13 10 4 4 5 1 1 10 7 7 9 10 10 14 9 9 15 6 6 17 11 11 15 12 12 14 11 11 20 13 13 19 13 13 22 8 8 17 16 16 21 7 7 20 18 18 23 19 19 22 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 6 9 6 9 9 13 24 24 21 5 19 19 10 12 12 9 11 11 14 16 16 15 25 25 17 18 18 15 26 26 14 27 27 20 28 28 19 29 29 22 30 30 17 23 23 21 31 31 20 32 32 23 33 33 22 34 34 119.1917 108.3334 107.3846 109.8073 108.3145 102.5041 118.2469 115.988 114.7551 118.2125 122.0288 118.9849 118.9863 120.5978 117.781 121.6211 120.0909 121.8526 118.0565 120.3329 118.0794 121.5877 120.0117 121.9233 118.0646 119.6545 119.603 120.7425 120.4001 120.6119 118.9879 119.5777 120.2476 120.1747 120.2009 120.7172 119.0819 119.6339 118.9107 121.4553 119.6189 121.8591 118.4968 120.0195 119.9822 119.9982 117.5339 121.1713 121.2948 124.1207 115.0396 120.8397 120.0088 119.9746 120.0154 119.9977 122.0343 117.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 24 24 21 21 10 10 4 4 5 5 1 1 12 12 1 1 10 10 7 7 9 9 10 10 16 16 10 10 14 14 9 9 25 25 6 6 18 18 6 6 17 17 11 11 26 26 11 11 28 28 13 13 29 29 13 13 30 30 8 8 17 17 16 16 31 31 18 18 33 33 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 10 10 21 21 19 19 19 19 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 13 24 13 24 13 24 10 12 10 12 10 12 17 18 17 18 9 11 20 32 17 23 17 23 7 11 7 11 15 25 15 25 14 16 14 16 15 26 15 26 20 28 20 28 14 27 14 27 19 29 19 29 22 30 22 30 12 27 12 27 21 31 21 31 8 23 8 23 23 33 23 33 22 34 22 34 7 32 7 32 19 34 19 34 165.6487 23.3965 -62.6329 155.1149 52.3268 -89.9254 -43.9898 135.9806 -173.9295 6.041 70.0294 -110.0001 -119.9886 60.004 22.7126 -157.2948 179.9964 -0.006 0.0034 179.978 -179.9992 -0.0051 -0.0091 179.985 -0.0259 179.9764 -179.9951 0.0071 -179.9748 0.2688 -0.0047 -179.761 179.9955 0.0069 -0.0068 -179.9954 0.0042 179.9832 179.9924 -0.0286 -0.005 -179.9983 -179.9935 0.0133 0.0018 -179.913 179.7675 -0.1474 179.9839 0.1107 -0.0086 -179.8818 -179.9919 1.8627 0.0007 -178.1448 -0.0017 179.9133 -179.981 -0.0661 0.0025 -179.9886 179.9959 0.0048 -179.9981 0.0078 -0.1282 179.8777 0.0081 -179.5949 178.2158 -1.3872 -179.9932 -0.0863 0.0009 179.9078 -0.0017 -179.9749 179.9894 0.0162 -0.0089 -179.9196 179.594 -0.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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= 13530 NPrTT= 69893 LenC2= 11997 LenP2D= 38322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.67D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00988 0.01162 0.01440 0.01498 0.01725 0.01944 0.02047 0.02050 0.02077 0.02110 0.02140 0.02156 0.02160 0.02162 0.02168 0.02176 0.02189 0.02197 0.02204 0.02223 0.02242 0.02261 0.02271 0.02320 0.02385 0.02626 0.03278 0.07600 0.10140 0.10196 0.10850 0.12963 0.13533 0.15642 0.15733 0.15977 0.15995 0.16000 0.16000 0.16004 0.16012 0.16015 0.16070 0.18730 0.20724 0.21593 0.22069 0.22240 0.22638 0.23322 0.23495 0.23804 0.24234 0.24795 0.24937 0.25015 0.25071 0.25941 0.26913 0.29351 0.33092 0.35085 0.35108 0.35136 0.35188 0.35272 0.35304 0.35335 0.35431 0.35528 0.35742 0.38603 0.40825 0.42051 0.42463 0.42722 0.42965 0.43218 0.43894 0.45067 0.45614 0.46213 0.46482 0.46636 0.46896 0.47571 0.47721 0.48149 0.51709 0.53712 0.58699 0.59233 0.80529 0.81509 0.93606 RFO step: Lambda=-1.09651890D-07. 1 2 3 0.00163964 0.00000141 0.00000000 0.00000039 0.00000027 0.00000027 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 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 3.04985 3.07371 3.64576 3.61109 2.43927 2.44292 2.67659 1.97718 2.62499 2.54634 2.80620 2.69720 2.62417 2.73963 2.70723 2.70809 2.70471 2.06980 2.68415 2.69673 2.63854 2.07133 2.06775 2.63712 2.07066 2.66164 2.06791 2.66321 2.06517 2.66843 2.70404 2.06615 2.07012 2.66876 2.06822 2.06464 2.10874 1.84636 1.91422 1.89319 1.84500 1.83997 2.02815 1.74345 2.01180 2.05712 2.16195 2.06105 2.06018 2.08287 2.04616 2.15270 2.09986 2.13904 2.04407 2.08567 2.04623 2.15127 2.07305 2.09144 2.11869 2.10480 2.09122 2.08573 2.10903 2.07517 2.09896 2.10109 2.08039 2.10163 2.08826 2.08442 2.11050 2.07317 2.12412 2.08574 2.09581 2.07622 2.11113 2.06618 2.07762 2.13925 2.07811 2.11987 2.08504 2.15658 2.02858 2.09799 2.11293 2.08366 2.08640 2.05869 2.08975 2.13473 -2.96470 1.14270 -0.67862 -2.85439 1.29098 -0.88480 -1.15476 1.93072 2.82899 -0.36872 0.82582 -2.37190 -2.06208 1.13722 -0.03119 -3.11507 3.12053 -0.04404 0.01052 -3.14091 3.13022 0.00640 -0.00804 -3.13186 -0.12217 3.04118 3.07915 -0.04069 -3.05994 0.08312 0.02309 -3.11703 -3.09420 0.04349 0.02511 -3.12039 0.00662 3.14100 -3.13083 0.00356 -0.00906 3.13691 3.12847 -0.00875 0.01097 3.13982 -3.13211 -0.00326 -3.04909 0.07349 0.03497 -3.12564 3.07951 -0.05321 -0.00501 -3.13772 -0.02533 3.12915 3.12357 -0.00513 -0.02187 3.13947 3.11528 -0.00657 3.12056 -0.03947 -0.00244 3.12071 -0.02252 3.14006 3.11001 -0.01059 3.13560 -0.01199 0.01257 -3.13503 0.02244 -3.10894 -3.13851 0.01330 0.01887 -3.11656 3.13944 0.00402 -0.00003 0.00002 0.00001 -0.00011 0.00004 0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00007 0.00007 -0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00014 0.00050 -0.00023 0.00003 0.00004 0.00032 0.00007 -0.00002 0.00004 0.00001 0.00009 0.00001 0.00010 0.00003 0.00000 0.00000 0.00003 -0.00008 -0.00009 0.00001 0.00001 0.00001 0.00004 0.00000 0.00006 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0.00012 0.00011 0.00028 -0.00001 0.00016 -0.00020 -0.00031 -0.00009 -0.00020 -0.00010 -0.00017 -0.00012 -0.00019 0.00007 -0.00003 0.00005 -0.00005 0.00011 0.00014 -0.00006 -0.00003 0.00006 0.00003 0.00017 0.00015 -0.00013 -0.00005 -0.00016 -0.00008 0.00003 0.00013 0.00012 0.00023 0.00006 -0.00002 0.00009 0.00001 3.04975 3.07365 3.64661 3.61071 2.43932 2.44298 2.67688 1.97727 2.62494 2.54636 2.80621 2.69728 2.62419 2.73964 2.70723 2.70806 2.70471 2.06981 2.68409 2.69663 2.63850 2.07134 2.06774 2.63712 2.07066 2.66168 2.06789 2.66322 2.06516 2.66844 2.70403 2.06615 2.07011 2.66873 2.06822 2.06463 2.10887 1.84614 1.91409 1.89318 1.84498 1.84028 2.02746 1.74307 2.01100 2.05708 2.16189 2.06107 2.06023 2.08269 2.04638 2.15265 2.09974 2.13913 2.04411 2.08563 2.04618 2.15137 2.07306 2.09136 2.11877 2.10483 2.09105 2.08587 2.10906 2.07512 2.09898 2.10110 2.08037 2.10164 2.08827 2.08443 2.11048 2.07309 2.12423 2.08571 2.09574 2.07623 2.11118 2.06621 2.07760 2.13923 2.07813 2.11984 2.08505 2.15657 2.02858 2.09799 2.11293 2.08366 2.08640 2.05872 2.08970 2.13475 -2.96662 1.14243 -0.68054 -2.85467 1.28917 -0.88496 -1.15456 1.93085 2.82914 -0.36863 0.82585 -2.37192 -2.06089 1.13852 -0.03167 -3.11544 3.12063 -0.04393 0.01041 -3.14113 3.13019 0.00634 -0.00763 -3.13148 -0.12233 3.04101 3.07905 -0.04080 -3.05985 0.08325 0.02311 -3.11697 -3.09411 0.04347 0.02521 -3.12040 0.00662 3.14102 -3.13070 0.00369 -0.00914 3.13686 3.12828 -0.00891 0.01106 3.13999 -3.13206 -0.00314 -3.04898 0.07377 0.03496 -3.12548 3.07930 -0.05352 -0.00510 -3.13792 -0.02544 3.12898 3.12345 -0.00532 -0.02180 3.13944 3.11532 -0.00662 3.12066 -0.03934 -0.00251 3.12068 -0.02246 3.14009 3.11019 -0.01045 3.13547 -0.01204 0.01241 -3.13511 0.02246 -3.10881 -3.13838 0.01353 0.01893 -3.11658 3.13953 0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.006555 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590234e-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 1 1 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 22 23 2 3 6 9 8 8 13 24 10 21 19 10 12 11 14 16 15 25 17 18 15 26 27 20 28 19 29 22 30 23 21 31 32 23 33 34 1.6139 1.6265 1.9293 1.9109 1.2908 1.2927 1.4164 1.0463 1.3891 1.3475 1.485 1.4273 1.3887 1.4498 1.4326 1.4331 1.4313 1.0953 1.4204 1.427 1.3963 1.0961 1.0942 1.3955 1.0957 1.4085 1.0943 1.4093 1.0928 1.4121 1.4309 1.0934 1.0955 1.4122 1.0945 1.0926 -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 2 2 2 3 3 6 1 1 13 10 4 4 5 1 1 10 7 7 9 10 10 14 9 9 15 6 6 17 11 11 15 12 12 14 11 11 20 13 13 19 13 13 22 8 8 17 16 16 21 7 7 20 18 18 23 19 19 22 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 6 9 6 9 9 13 24 24 21 5 19 19 10 12 12 9 11 11 14 16 16 15 25 25 17 18 18 15 26 26 14 27 27 20 28 28 19 29 29 22 30 30 17 23 23 21 31 31 20 32 32 23 33 33 22 34 34 120.8219 105.7884 109.6769 108.472 105.711 105.4227 116.2045 99.8925 115.2674 117.8646 123.8709 118.0895 118.0393 119.3394 117.2363 123.3405 120.3131 122.5579 117.1166 119.5001 117.2405 123.2589 118.7772 119.8304 121.3923 120.5963 119.8183 119.5036 120.8386 118.8986 120.2615 120.3836 119.1977 120.4146 119.6486 119.4283 120.9226 118.7838 121.7032 119.5042 120.0809 118.9584 120.9587 118.3832 119.0388 122.5697 119.0667 121.4598 119.464 123.5628 116.2289 120.2059 121.0622 119.3848 119.5422 117.9542 119.7339 122.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 3 3 9 9 2 2 3 3 6 6 1 1 24 24 21 21 10 10 4 4 5 5 1 1 12 12 1 1 10 10 7 7 9 9 10 10 16 16 10 10 14 14 9 9 25 25 6 6 18 18 6 6 17 17 11 11 26 26 11 11 28 28 13 13 29 29 13 13 30 30 8 8 17 17 16 16 31 31 18 18 33 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 10 10 21 21 19 19 19 19 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 13 24 13 24 13 24 10 12 10 12 10 12 17 18 17 18 9 11 20 32 17 23 17 23 7 11 7 11 15 25 15 25 14 16 14 16 15 26 15 26 20 28 20 28 14 27 14 27 19 29 19 29 22 30 22 30 12 27 12 27 21 31 21 31 8 23 8 23 23 33 23 33 22 34 22 34 7 32 7 32 19 34 19 -169.8649 65.4722 -38.8818 -163.5447 73.9678 -50.6951 -66.1627 110.622 162.0894 -21.126 47.3157 -135.8996 -118.1486 65.158 -1.7868 -178.4802 178.7931 -2.5231 0.6029 -179.961 179.3482 0.3666 -0.4607 -179.4423 -6.9998 174.2465 176.4225 -2.3312 -175.3216 4.7624 1.3231 -178.5929 -177.2848 2.4915 1.4386 -178.785 0.3792 179.966 -179.3831 0.2038 -0.5192 179.7315 179.2481 -0.5012 0.6286 179.8987 -179.4567 -0.1866 -174.6999 4.2104 2.0038 -179.0859 176.4426 -3.0486 -0.287 -179.7783 -1.4516 179.2873 178.9672 -0.294 -1.2533 179.8783 178.4922 -0.3762 178.7948 -2.2617 -0.1399 178.8035 -1.2903 179.9121 178.1906 -0.607 179.6567 -0.6871 0.7199 -179.6238 1.2856 -178.1291 -179.8231 0.7622 1.0811 -178.5657 179.8769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2431999999998 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455299 0.000000 1.454758 2.509858 0.000000 7.174471 8.276008 7.655837 0.000000 6.270389 7.080125 7.127031 2.195215 0.000000 1.720811 2.579636 2.602706 5.993392 5.019315 0.000000 2.980998 2.798892 4.378276 6.991883 5.413534 3.235476 0.000000 6.114425 7.133351 6.737647 1.254777 1.254782 4.882785 5.819141 0.000000 1.755439 2.593467 2.608222 6.636535 5.748355 2.711239 2.372962 5.637927 0.000000 2.740063 3.061676 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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 0.74091 1.22756 0.97527 1.00579 1.14875 0.41238 1.79857 1.80014 1.79999 0.20836 0.20804 0.20770 0.73219 0.75046 0.75355 0.37860 0.38155 0.34797 1.13259 0.85898 0.96308 1.02500 1.02488 1.25315 1.11631 0.32430 0.44924 0.36684 1.13254 0.85904 0.95827 1.01626 1.21127 1.03898 1.15810 0.43923 0.32344 0.40198 1.13267 0.85888 0.98577 0.92096 0.95286 1.31445 1.05251 0.24527 0.41589 0.31846 1.13267 0.85889 0.98517 0.91979 1.14500 1.17001 1.00662 0.35232 0.33836 0.29335 1.15926 0.83092 0.81509 0.86357 0.93877 1.16917 0.98117 0.19849 0.47393 0.24850 1.15969 0.83028 0.88401 0.75202 0.85590 1.05734 1.03460 0.25124 0.13876 0.04708 1.15952 0.83050 0.89802 0.58504 0.97587 1.02393 0.97247 0.16067 0.18034 0.19098 1.17421 0.81370 0.74074 0.57519 0.86064 0.89301 0.91976 0.25785 -0.01004 0.03645 1.17423 0.81362 0.76489 0.33576 0.81699 0.92854 0.89839 0.16127 -0.06783 0.12440 1.17425 0.81377 0.76183 0.35396 0.80463 0.91989 0.93701 0.16307 -0.17327 -0.21376 1.17437 0.81395 0.75854 0.54253 0.75983 0.94962 0.91623 0.18778 0.15169 -0.03309 1.17435 0.81400 0.76294 0.32038 0.81914 0.93021 0.84425 0.02847 -0.27521 0.06594 1.17437 0.81394 0.75704 0.56800 0.76333 0.92813 0.93087 0.21715 0.17270 0.09381 1.17435 0.81408 0.75494 0.52917 0.77746 0.90548 0.95233 0.20313 -0.01931 0.14287 1.17437 0.81396 0.75863 0.54228 0.75454 0.91997 0.94955 0.20014 0.11462 0.09687 1.17429 0.81397 0.75151 0.56283 0.87608 0.92225 0.85431 0.19424 0.16651 0.22056 1.17435 0.81398 0.75872 0.54796 0.85124 0.95318 0.82950 0.09442 0.19209 0.15477 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0 0 318.2431999999998 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613911 0.000000 1.626537 2.817866 0.000000 7.406782 8.772803 7.524156 0.000000 6.450690 7.611253 7.041925 2.279765 0.000000 1.929253 2.832151 2.890698 6.081129 5.071454 0.000000 3.104835 3.426117 4.593398 7.000568 5.225448 2.962992 0.000000 6.321384 7.623091 6.628925 1.290805 1.292738 4.947534 5.736382 0.000000 1.910909 2.886723 2.824974 7.249207 6.074851 3.055229 2.442971 6.154025 0.000000 2.891633 3.503560 4.124802 7.161018 5.604543 3.409465 1.389084 5.980934 1.427298 0.000000 4.226642 4.801224 5.268262 7.633804 6.024069 4.805786 2.489744 6.530894 2.454645 1.449752 0.000000 2.829987 3.834428 3.048107 7.724650 6.804352 4.200213 3.731255 6.767272 1.388654 2.478756 2.854731 0.000000 2.853325 4.107973 3.219923 4.816247 4.183758 1.416390 3.771569 3.786723 3.618910 4.025614 5.242306 4.507881 0.000000 4.713046 5.424571 5.382914 8.106901 6.784233 5.618187 3.777261 7.133475 2.806046 2.489897 1.432602 2.453492 5.905949 0.000000 4.174312 5.042030 4.467833 8.137480 7.126574 5.375401 4.250708 7.230274 2.427041 2.862952 2.460213 1.431273 5.597642 1.396255 0.000000 5.347423 5.739004 6.546074 7.961534 6.088351 5.610009 2.855604 6.845712 3.751125 2.461172 1.433059 4.286876 6.062436 2.521476 3.788962 0.000000 3.928814 5.167030 4.434655 3.644811 2.763969 2.464073 3.808322 2.485456 4.125896 4.144046 5.119125 4.995875 1.420391 5.862618 5.804012 5.705560 0.000000 3.405344 4.714926 3.067210 5.028062 5.022719 2.460237 5.080144 4.286679 4.415023 5.137620 6.317137 5.007227 1.427047 6.754522 6.189548 7.281022 2.459765 0.000000 5.098198 6.446159 5.274621 2.382518 2.383512 3.735923 5.130463 1.484976 5.230579 5.327947 6.128823 5.870207 2.434733 6.701698 6.578661 6.698149 1.408482 2.801717 0.000000 5.437525 5.653768 6.830314 7.836165 5.756871 5.329600 2.448489 6.647718 4.214825 2.788041 2.445334 5.092951 5.887262 3.778104 4.904598 1.395506 5.465264 7.233671 6.549209 0.000000 4.443862 4.595283 5.939520 7.339027 5.298926 4.099666 1.347466 6.076427 3.657283 2.344112 2.799726 4.822357 4.803317 4.230134 5.045546 2.436228 4.535353 6.187023 5.768561 1.430916 0.000000 4.712682 6.098515 4.205189 4.190742 4.803479 3.747189 6.119811 3.780518 5.447797 6.113200 7.132283 5.862266 2.457373 7.464164 6.895046 8.052508 2.832991 1.409308 2.420330 8.058066 7.122090 0.000000 5.450285 6.871093 5.211621 2.779834 3.655260 4.267906 6.166415 2.496952 5.825650 6.221091 7.075303 6.276990 2.853494 7.465685 7.098785 7.819267 2.473679 2.456510 1.412070 7.782681 6.967682 1.412246 0.000000 2.347400 2.939076 3.657824 6.204033 4.827249 1.046278 2.101350 4.974699 2.983277 2.886572 4.258895 4.295792 2.089490 5.280541 5.295681 4.861117 2.600897 3.374687 3.998675 4.414660 3.117561 4.543650 4.815400 0.000000 2.908100 3.964074 2.539146 8.024474 7.371178 4.441764 4.596104 7.154765 2.154346 3.460802 3.949922 1.095294 4.664231 3.451160 2.209386 5.381761 5.354174 4.853466 6.119869 6.154288 5.779982 5.675235 6.284021 4.770632 0.000000 5.808317 6.473132 6.439647 8.677635 7.346881 6.674210 4.666532 7.770045 3.902101 3.478034 2.184377 3.449760 6.908067 1.096103 2.166446 2.758581 6.745132 7.757535 7.493603 4.143674 4.890810 8.382498 8.285681 6.291839 4.363230 0.000000 5.012939 5.891477 5.028404 8.723332 7.901475 6.302037 5.344436 7.923490 3.413891 3.957050 3.454229 2.184904 6.427097 2.166499 1.094207 4.683530 6.648849 6.856361 7.290338 5.889210 6.119675 7.452843 7.680697 6.311236 2.535669 2.502586 0.000000 6.341449 6.742228 7.452124 8.545606 6.707083 6.669531 3.951275 7.508675 4.638978 3.460615 2.190291 4.942695 7.047042 2.767865 4.156221 1.095746 6.611506 8.228350 7.494886 2.172479 3.441048 8.920007 8.613553 5.942303 6.026461 2.551832 4.872116 0.000000 4.164188 5.222862 4.993348 3.959331 2.409457 2.732750 3.175238 2.676837 4.070279 3.712309 4.585700 5.071711 2.201963 5.517318 5.715905 4.940657 1.094293 3.464418 2.167817 4.548698 3.652809 3.926815 3.452567 2.423704 5.631624 6.340246 6.643540 5.843534 0.000000 3.196586 4.344788 2.553431 6.100155 6.088898 2.675032 5.457740 5.379265 4.550260 5.464666 6.715574 5.075204 2.177371 7.088527 6.383784 7.773877 3.443732 1.092842 3.894359 7.757681 6.661654 2.182893 3.449478 3.708873 4.744261 8.131492 7.003362 8.744697 4.364477 0.000000 6.472973 6.603267 7.895440 8.335125 6.156609 6.234150 3.415934 7.180702 5.307095 3.880025 3.449616 6.171148 6.769270 4.689808 5.900857 2.176120 6.231369 8.148829 7.252146 1.093360 2.186788 8.926712 8.552357 5.268556 7.239151 4.882460 6.841633 2.529231 5.234432 8.714149 0.000000 4.960012 4.953298 6.501659 7.484742 5.373676 4.291576 2.078568 6.215187 4.519208 3.322917 3.894924 5.773271 5.035290 5.324620 6.104082 3.430468 4.730187 6.448423 5.961855 2.196546 1.095461 7.385292 7.199562 3.247047 6.670962 5.975468 7.186114 4.352759 3.794448 6.930608 2.519887 0.000000 5.391054 6.742949 4.599143 4.854158 5.776489 4.624444 7.111443 4.664761 6.229317 7.029866 8.039902 6.498309 3.445808 8.257828 7.557759 9.031446 3.927424 2.167401 3.416097 9.096027 8.163055 1.094453 2.171742 5.502117 6.148035 9.168750 8.008939 9.882622 5.021245 2.508580 9.986760 8.440346 0.000000 6.508291 7.950965 6.171473 2.439905 3.980782 5.359691 7.164099 2.697542 6.801946 7.180905 7.932485 7.149816 3.945632 8.246792 7.878622 8.637121 3.452102 3.457698 2.172090 8.634239 7.899272 2.199454 1.092560 5.885267 7.125110 8.996146 8.378452 9.363868 4.334873 4.369384 9.358796 8.125247 2.536036 0.000000 0.3088579 0.1864750 0.1457418 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 254 254 254 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 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= 13530 NPrTT= 69893 LenC2= 11736 LenP2D= 36916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.50D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 252 252 252 252 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1438.96535504529 -1438.25572777077 0.709627274521 -1437.26793314460 0.987794626169 -1437.85528906177 -0.587355917162 -1439.08710923783 -1.231820176064 -1439.49766306274 -0.410553824912 -1439.64170784455 -0.144044781803 -1439.67917816025 -0.037470315703 -1439.68029095069 -0.001112790442 -1439.69134033208 -0.011049381385 -1439.69243562490 -0.001095292828 -1439.69247652607 -0.000040901167 -1439.69249572257 -0.000019196499 -1439.69250219634 -0.000006473770 -1439.69250314115 -0.000000944812 -1439.69232003640 0.000183104755 -1439.69231999855 0.000000037848 -1439.69232009198 -0.000000093431 -1439.69232009131 0.000000000665 -1439.69232071995 -0.000000628635 -1439.69232074341 -0.000000023464 -1439.69232074505 -0.000000001637 -1439.69232074528 -0.000000000234 -1439.69232074528 0.000000000009 -1439.69232074525 0.000000000025 -1439.69232075 25 1.436508729516e+03 -7.568984647008e+03 2.596737507416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13018750e-01 -1.15467120e+00 -1.48317705e+00 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.032021861 -0.095686018 -0.000588780 -0.120385763 0.018513550 0.113210252 0.049977537 0.136057792 -0.090401976 0.040028210 -0.008812062 -0.030340844 -0.029250014 -0.026930337 0.034123370 0.049623328 -0.019660476 0.018950193 0.000440176 -0.010902856 0.035622777 0.001795214 -0.002830090 0.000273541 0.008742602 -0.003206081 -0.051688962 -0.002977295 -0.002601413 0.000983578 -0.003163684 -0.011338876 -0.015996829 0.004242924 0.014962441 0.015252959 -0.022558896 0.012181014 0.018308604 0.003859833 0.004658521 -0.019568912 -0.005937380 -0.021057897 -0.014642728 -0.007891318 -0.021871141 0.001320945 -0.006315512 -0.013241290 0.010931221 0.007951325 0.019767980 -0.012235013 -0.007875721 0.027631455 -0.001347351 -0.007012272 -0.021960586 -0.018885926 0.008679806 0.032336293 0.023999009 -0.000166487 0.000569023 -0.002379642 0.016821061 0.001863721 -0.015467002 -0.008613376 0.002945997 -0.002634735 0.001681868 0.008044328 0.004332668 -0.001893442 -0.005861721 -0.001949855 0.000887271 0.001124446 -0.005476497 0.000042521 -0.002465122 -0.005954943 0.000165781 -0.006726168 0.001244226 -0.005692490 0.004526470 0.002838650 -0.002183031 -0.005332757 0.003013151 -0.000890730 -0.000843600 0.007700164 0.002752360 0.003233722 -0.003076092 0.003093736 -0.007088261 0.000530781 0.136057792 0.029494543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1439.78105587812 -1439.78109990044 -0.000044022318 -1439.78108417529 0.000015725147 -1439.78110086594 -0.000016690648 -1439.78110141823 -0.000000552286 -1439.78110156092 -0.000000142691 -1439.78110158747 -0.000000026555 -1439.78110159257 -0.000000005100 -1439.78110159298 -0.000000000402 -1439.78110159299 -0.000000000014 -1439.78110159305 -0.000000000063 -1439.78110159 11 1.433950756692e+03 -7.378481418947e+03 2.503505895142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308728 -18.803188 -18.802850 -18.777771 -18.775664 -14.213640 -14.048072 -14.041310 -9.996602 -9.982060 -9.980280 -9.980092 -9.976309 -9.970904 -9.965063 -9.960156 -9.956951 -9.955779 -9.955500 -9.941875 -9.939055 -9.935588 -9.933781 -7.899630 -5.919453 -5.917498 -5.917166 -1.111955 -0.986334 -0.956460 -0.913699 -0.892361 -0.863325 -0.823746 -0.808381 -0.780655 -0.738815 -0.731403 -0.726946 -0.698335 -0.649125 -0.645662 -0.626203 -0.618419 -0.580566 -0.574125 -0.541424 -0.523663 -0.507263 -0.504517 -0.497133 -0.477607 -0.470908 -0.462973 -0.456861 -0.448900 -0.448628 -0.439906 -0.432987 -0.422677 -0.416171 -0.409720 -0.409212 -0.399523 -0.398484 -0.375412 -0.362586 -0.358087 -0.356052 -0.350426 -0.341721 -0.322170 -0.296837 -0.277367 -0.274424 -0.271477 -0.264512 -0.262546 -0.260574 -0.256456 -0.252685 -0.247342 -0.243259 -0.240953 -0.216640 -0.140686 -0.132334 -0.116337 -0.093660 -0.077596 -0.060144 -0.045864 -0.029452 -0.018361 -0.006516 0.019654 0.049688 0.070269 0.077799 0.078593 0.086812 0.088979 0.092585 0.105962 0.109507 0.112994 0.124971 0.132236 0.133233 0.145556 0.150705 0.159058 0.170308 0.183862 0.186735 0.190752 0.196120 0.204792 0.210816 0.219980 0.225858 0.230140 0.235247 0.245532 0.258423 0.261570 0.265482 0.278710 0.286273 0.292024 0.294878 0.303637 0.307805 0.310326 0.314671 0.316895 0.322801 0.326110 0.337450 0.339233 0.347198 0.351583 0.352349 0.356814 0.362214 0.370757 0.370883 0.375359 0.381240 0.383024 0.388357 0.398354 0.399503 0.407355 0.416331 0.422754 0.430694 0.434968 0.456718 0.463972 0.479301 0.484705 0.497531 0.501136 0.518281 0.525093 0.531554 0.534959 0.551089 0.554345 0.562355 0.573949 0.580190 0.584575 0.588131 0.598030 0.612777 0.626434 0.632406 0.643867 0.654695 0.666441 0.673095 0.676892 0.693599 0.694977 0.705966 0.711809 0.722991 0.737246 0.747857 0.769367 0.798147 0.805114 0.812591 0.815680 0.841886 0.848075 0.860840 0.889987 0.895352 0.904577 0.921601 0.932990 0.938868 0.940947 0.961033 0.968691 0.982057 0.986059 1.039639 1.056512 1.078357 1.091733 1.111472 1.116792 1.148784 1.155327 1.183100 1.218597 1.227801 1.247590 1.293663 1.345500 1.362143 1.385775 1.407805 1.433765 1.465243 1.489545 1.543055 1.583739 1.740708 5.078514 5.095542 5.136846 7.417065 22.227938 22.247333 22.417858 22.501236 22.529993 22.536753 22.538894 22.560639 22.615567 22.623271 22.657792 22.668050 22.685005 22.740145 22.745798 31.339905 31.505123 31.516633 41.426280 41.438789 41.445185 41.550915 191.659750 121.098148 29.116801 29.116920 29.118537 29.118514 22.046874 22.045546 22.045690 15.953066 15.955242 15.952034 15.954475 15.956242 15.953408 15.954438 15.954410 15.954333 15.954947 15.955622 15.953173 15.954512 15.955537 15.954602 18.407559 17.469501 17.475521 17.477608 2.497341 2.581306 2.820057 1.830505 2.859487 1.864190 1.596626 1.711591 1.662874 1.826506 1.714357 1.775308 1.785773 2.167218 2.086849 1.660537 1.609664 1.564795 1.736278 1.893654 1.517797 1.895583 1.424461 1.376881 1.624935 1.707835 1.558866 1.659973 1.471780 1.953492 2.072455 1.596466 1.784846 1.295274 1.347811 1.331541 1.564409 2.090127 1.494015 1.187712 1.399336 1.527257 1.141548 1.424187 1.210550 1.404933 1.766214 1.460155 2.395094 1.738844 1.548098 2.190131 2.082951 1.907324 2.209952 2.254968 2.572724 1.686674 2.447373 1.553852 2.904190 1.509775 1.936717 1.761538 2.310439 2.347093 2.780343 1.865350 2.636077 2.425158 1.594273 1.340685 1.627370 1.974256 1.520619 1.343630 1.445668 2.044474 1.263553 1.303484 1.555649 1.558740 1.553768 1.762871 2.245030 1.925539 1.142933 1.500622 1.684802 1.486462 1.603080 1.274704 1.755300 1.616645 1.464048 1.726890 1.551164 1.748275 1.479696 1.435523 1.414792 1.664035 1.684640 1.474479 1.709518 1.511967 1.925285 1.768615 1.695099 1.945059 1.816333 1.944539 1.639141 1.877340 1.541121 1.744010 1.604031 1.998179 1.793419 2.119512 1.792744 1.872168 2.277367 2.196788 1.840080 1.697776 2.061430 2.104356 2.180757 2.234031 1.948859 1.743228 2.513312 2.096484 2.372017 2.090639 2.430643 2.166413 1.935477 2.460069 2.330598 2.341691 2.241884 2.491134 2.559124 3.101462 2.074452 3.022931 2.618907 2.386456 2.382191 2.470243 2.059732 2.643596 2.623156 2.529578 2.515201 2.389461 2.468565 2.150867 2.370479 2.357636 2.395977 2.321742 2.701846 2.629873 2.521468 2.476316 2.401714 2.470292 2.598560 2.742636 2.817013 2.738269 2.820784 2.902193 2.842872 2.887625 2.964847 2.848503 2.866500 2.813205 2.920561 3.132057 3.066710 2.811602 2.934891 2.869922 2.747633 2.722259 2.783518 3.050343 2.899125 2.769030 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1.17443 0.81402 0.76171 0.55356 0.87801 0.95169 0.76745 0.06106 0.16762 0.18416 1.17440 0.81396 0.76991 0.35271 0.92387 0.78471 0.86395 -0.16023 -0.08823 0.15134 1.17439 0.81415 0.75761 0.51889 0.78643 0.91097 0.91711 0.18986 0.13381 -0.04155 1.17445 0.81411 0.77351 0.50464 0.76862 0.84917 0.95594 0.19499 0.14108 0.16422 1.17441 0.81414 0.75678 0.53060 0.90045 0.92543 0.78281 0.04426 0.03206 0.21558 1.17438 0.81407 0.75544 0.56818 0.92682 0.90955 0.77736 0.16719 0.08486 0.20314 0.47327 0.18382 0.50430 0.19644 0.51278 0.23921 0.51277 0.23648 0.51277 0.23070 0.50499 0.20832 0.50751 0.20618 0.51160 0.24408 0.51438 0.22816 0.51357 0.24335 0.50660 0.20536 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 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.938558 -0.494434 -0.528965 -0.205338 -0.214024 -0.559821 -0.112129 0.017872 -0.179978 0.097950 0.448265 -0.249563 0.434091 -0.390845 -0.227286 -0.299153 -0.518538 -0.313721 0.413610 -0.161674 -0.340731 -0.176515 -0.380984 0.342907 0.299261 0.248008 0.250750 0.256524 0.286696 0.286311 0.244314 0.257457 0.243080 0.288043 0.00000 -1.54357605e+00 -1.54521043e+00 -1.32682332e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9234 -3.9275 -3.3724 6.4955 -140.2783 -154.4095 -128.8964 37.6338 8.2398 -6.8026 0.9164 -13.2148 12.2983 37.6338 8.2398 -6.8026 -37.1593 -114.4336 -25.1767 -43.8487 5.6523 -33.9691 -35.3344 -46.8054 -10.3306 12.1894 -5953.1441 -3236.4476 -1197.8227 483.0387 -280.6886 342.9843 19.1836 -211.8877 -32.2120 -1496.4535 -1109.1532 -729.0962 -33.0352 -86.5459 30.4719 0 -1439.7811016 5.927E-9 3.035E-5 0.6813492,-9.8248545,9.1435054,27.9797918,6.1260975,-5.0575296 C01 [X(C15H11N3O4S1)] -1.543576 -1.5452104 -1.3268233 @ -0.000046864 -0.000089862 -0.000039832 0.000016700 -0.000037982 -0.000009335 0.000011533 0.000007966 -0.000017229 0.000032504 -0.000020598 -0.000032333 -0.000027864 -0.000048095 -0.000009660 -0.000032701 0.000071141 0.000062288 0.000012517 0.000033263 -0.000012561 0.000014634 0.000065034 0.000051896 0.000044790 0.000140327 0.000039607 -0.000032096 -0.000076100 0.000012522 -0.000009268 -0.000006896 0.000000936 -0.000019087 -0.000020643 -0.000027538 0.000076444 -0.000039104 -0.000057128 0.000022941 0.000039152 -0.000011417 -0.000016090 -0.000027165 0.000013549 0.000016559 0.000011796 0.000019962 -0.000046443 0.000009889 0.000026734 -0.000022755 0.000001190 0.000020948 -0.000009711 0.000018000 -0.000020530 0.000005717 -0.000011207 -0.000018152 0.000008511 0.000007701 0.000005460 -0.000001638 -0.000019911 0.000004205 -0.000001848 0.000029830 -0.000006948 0.000006895 -0.000026345 0.000005712 -0.000002114 0.000000633 0.000010326 -0.000004460 -0.000002559 0.000008480 0.000011905 0.000001096 0.000006032 0.000000342 0.000000338 0.000001475 0.000010181 -0.000000857 -0.000014817 -0.000006331 -0.000007961 -0.000003972 -0.000003459 0.000005067 -0.000002436 0.000004098 -0.000005979 -0.000012145 -0.000005992 0.000003244 0.000000818 -0.000007548 -0.000004403 0.000005084 318.2431999999998 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000154710 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H11N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2431999999998 0 1 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30332.inp" -scrdir="/scratch/" chk=000154710-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 000154710 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000138 0.000048 0.076976 0.029507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2001.2437037897 260 608 260 85 85 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 0 318.2431999999998 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613911 0.000000 1.626536 2.817865 0.000000 7.406781 8.772803 7.524156 0.000000 6.450690 7.611254 7.041925 2.279764 0.000000 1.929253 2.832151 2.890698 6.081129 5.071454 0.000000 3.104834 3.426118 4.593397 7.000568 5.225447 2.962992 0.000000 6.321384 7.623092 6.628926 1.290804 1.292737 4.947535 5.736381 0.000000 1.910908 2.886723 2.824974 7.249207 6.074851 3.055228 2.442970 6.154026 0.000000 2.891633 3.503560 4.124802 7.161017 5.604543 3.409465 1.389084 5.980934 1.427297 0.000000 4.226643 4.801225 5.268262 7.633804 6.024069 4.805786 2.489744 6.530895 2.454645 1.449752 0.000000 2.829987 3.834428 3.048106 7.724650 6.804352 4.200212 3.731255 6.767273 1.388654 2.478756 2.854732 0.000000 2.853325 4.107974 3.219923 4.816247 4.183758 1.416391 3.771568 3.786723 3.618910 4.025614 5.242307 4.507881 0.000000 4.713046 5.424571 5.382914 8.106900 6.784233 5.618186 3.777260 7.133475 2.806046 2.489897 1.432602 2.453492 5.905949 0.000000 4.174312 5.042030 4.467833 8.137479 7.126574 5.375400 4.250708 7.230274 2.427041 2.862951 2.460213 1.431273 5.597642 1.396254 0.000000 5.347423 5.739004 6.546074 7.961534 6.088351 5.610008 2.855604 6.845713 3.751124 2.461172 1.433059 4.286876 6.062435 2.521476 3.788962 0.000000 3.928813 5.167030 4.434655 3.644811 2.763969 2.464073 3.808322 2.485456 4.125895 4.144046 5.119126 4.995876 1.420390 5.862618 5.804012 5.705561 0.000000 3.405344 4.714926 3.067210 5.028062 5.022719 2.460238 5.080145 4.286680 4.415023 5.137620 6.317137 5.007227 1.427047 6.754522 6.189548 7.281023 2.459765 0.000000 5.098198 6.446160 5.274621 2.382518 2.383511 3.735924 5.130463 1.484977 5.230579 5.327947 6.128823 5.870207 2.434733 6.701698 6.578661 6.698149 1.408482 2.801717 0.000000 5.437525 5.653768 6.830313 7.836165 5.756871 5.329599 2.448489 6.647718 4.214825 2.788041 2.445334 5.092951 5.887262 3.778103 4.904597 1.395506 5.465265 7.233671 6.549209 0.000000 4.443861 4.595283 5.939519 7.339027 5.298925 4.099665 1.347466 6.076427 3.657282 2.344112 2.799726 4.822356 4.803316 4.230134 5.045546 2.436228 4.535353 6.187023 5.768561 1.430916 0.000000 4.712681 6.098515 4.205189 4.190742 4.803479 3.747190 6.119811 3.780519 5.447797 6.113200 7.132284 5.862266 2.457373 7.464164 6.895046 8.052509 2.832991 1.409308 2.420331 8.058066 7.122090 0.000000 5.450284 6.871093 5.211622 2.779834 3.655260 4.267906 6.166415 2.496952 5.825650 6.221090 7.075303 6.276990 2.853494 7.465685 7.098785 7.819267 2.473679 2.456510 1.412070 7.782681 6.967682 1.412246 0.000000 2.347399 2.939077 3.657823 6.204033 4.827248 1.046277 2.101350 4.974699 2.983277 2.886573 4.258895 4.295793 2.089490 5.280542 5.295681 4.861118 2.600897 3.374687 3.998675 4.414660 3.117561 4.543650 4.815400 0.000000 2.908101 3.964074 2.539146 8.024474 7.371177 4.441764 4.596104 7.154765 2.154347 3.460802 3.949923 1.095294 4.664231 3.451160 2.209386 5.381761 5.354174 4.853466 6.119869 6.154288 5.779982 5.675235 6.284021 4.770632 0.000000 5.808317 6.473132 6.439647 8.677635 7.346882 6.674210 4.666532 7.770045 3.902101 3.478034 2.184377 3.449760 6.908067 1.096103 2.166446 2.758581 6.745133 7.757536 7.493604 4.143674 4.890811 8.382498 8.285681 6.291840 4.363230 0.000000 5.012939 5.891477 5.028404 8.723332 7.901475 6.302037 5.344435 7.923490 3.413891 3.957049 3.454229 2.184903 6.427097 2.166498 1.094207 4.683529 6.648849 6.856361 7.290338 5.889209 6.119675 7.452843 7.680697 6.311236 2.535669 2.502585 0.000000 6.341450 6.742228 7.452123 8.545606 6.707083 6.669531 3.951275 7.508675 4.638978 3.460616 2.190290 4.942695 7.047043 2.767865 4.156221 1.095746 6.611507 8.228351 7.494886 2.172479 3.441049 8.920008 8.613554 5.942303 6.026462 2.551832 4.872115 0.000000 4.164187 5.222863 4.993348 3.959330 2.409457 2.732750 3.175238 2.676837 4.070279 3.712309 4.585701 5.071711 2.201963 5.517318 5.715904 4.940657 1.094293 3.464418 2.167817 4.548698 3.652809 3.926815 3.452567 2.423704 5.631624 6.340246 6.643540 5.843535 0.000000 3.196585 4.344788 2.553431 6.100155 6.088898 2.675032 5.457739 5.379266 4.550260 5.464665 6.715574 5.075204 2.177371 7.088526 6.383783 7.773877 3.443732 1.092842 3.894360 7.757681 6.661653 2.182893 3.449479 3.708873 4.744260 8.131492 7.003362 8.744697 4.364477 0.000000 6.472973 6.603268 7.895440 8.335124 6.156609 6.234150 3.415935 7.180702 5.307095 3.880025 3.449616 6.171149 6.769270 4.689808 5.900856 2.176120 6.231370 8.148830 7.252146 1.093361 2.186789 8.926712 8.552357 5.268556 7.239151 4.882460 6.841633 2.529231 5.234432 8.714149 0.000000 4.960013 4.953299 6.501659 7.484742 5.373677 4.291576 2.078569 6.215187 4.519208 3.322918 3.894924 5.773272 5.035291 5.324620 6.104082 3.430468 4.730189 6.448424 5.961856 2.196546 1.095462 7.385293 7.199563 3.247048 6.670963 5.975469 7.186114 4.352759 3.794449 6.930609 2.519887 0.000000 5.391054 6.742949 4.599144 4.854159 5.776489 4.624444 7.111443 4.664762 6.229317 7.029866 8.039903 6.498309 3.445808 8.257828 7.557760 9.031446 3.927424 2.167400 3.416097 9.096027 8.163055 1.094453 2.171742 5.502117 6.148035 9.168751 8.008939 9.882623 5.021245 2.508581 9.986760 8.440347 0.000000 6.508291 7.950965 6.171474 2.439905 3.980782 5.359692 7.164099 2.697543 6.801947 7.180905 7.932486 7.149816 3.945632 8.246793 7.878622 8.637122 3.452101 3.457698 2.172090 8.634239 7.899272 2.199455 1.092560 5.885267 7.125110 8.996146 8.378452 9.363869 4.334873 4.369385 9.358796 8.125248 2.536037 0.000000 C15H11N3O4S 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 0 318.2431999999998 AuxInfo=1/0/N:15,22,20,14,16,18,23,12,21,17,11,13,19,9,10,7,6,8,4,5,2,3,1/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1,22.1/rA:34SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;s4s5;s1;s7s9;s10;s9;s6;s11;s12s14;s11;s13;s13;s8s17;s16;s7s20;s18;s19s22;s6;s12;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3088579 0.1864750 0.1457418 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= 13530 NPrTT= 69893 LenC2= 11736 LenP2D= 36916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.50D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 251 252 252 252 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1438.98837562656 -1437.63984632428 1.348529302280 -1430.26513605528 7.374710269005 -1439.15015964909 -8.885023593810 -1439.64778831943 -0.497628670338 -1439.70544509753 -0.057656778101 -1439.75538383405 -0.049938736527 -1439.77286826438 -0.017484430330 -1439.77939256408 -0.006524299692 -1439.77976138452 -0.000368820449 -1439.78100081776 -0.001239433238 -1439.78104882949 -0.000048011726 -1439.78107635645 -0.000027526964 -1439.78108496411 -0.000008607656 -1439.78111498759 -0.000030023486 -1439.78111367650 0.000001311099 -1439.78111545838 -0.000001781888 -1439.78111544233 0.000000016049 -1439.78111567799 -0.000000235660 -1439.78111570676 -0.000000028765 -1439.78111570991 -0.000000003153 -1439.78111571039 -0.000000000475 -1439.78111571047 -0.000000000085 -1439.78111571050 -0.000000000026 -1439.78111571 24 1.433950603169e+03 -7.378481807859e+03 2.503506385189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539386. 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= 33930 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= 1.49D-14 1.00D-09 XBig12= 8.29D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 7.57D+02 9.47D+00. 102 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.71D+00 1.20D-01. 102 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.48D-03 5.09D-03. 94 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.05D-06 1.17D-04. 22 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.28D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.52D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.973 -9.564 256.831 8.756 -20.591 195.167 512.634 -14.882 603.413 69.826 -83.598 503.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3571.900S Fri Sep 1 02:47:33 2017 -88.30873 -18.80319 -18.80285 -18.77778 -18.77566 -14.21364 -14.04807 -14.04131 -9.99662 -9.98205 -9.98030 -9.98008 -9.97630 -9.97091 -9.96506 -9.96016 -9.95695 -9.95577 -9.95550 -9.94186 -9.93904 -9.93557 -9.93377 -7.89963 -5.91945 -5.91750 -5.91717 -1.11195 -0.98633 -0.95646 -0.91370 -0.89236 -0.86332 -0.82374 -0.80837 -0.78065 -0.73881 -0.73141 -0.72694 -0.69833 -0.64912 -0.64566 -0.62620 -0.61842 -0.58056 -0.57412 -0.54142 -0.52366 -0.50726 -0.50451 -0.49713 -0.47760 -0.47090 -0.46297 -0.45686 -0.44890 -0.44862 -0.43990 -0.43299 -0.42267 -0.41617 -0.40972 -0.40921 -0.39952 -0.39848 -0.37541 -0.36257 -0.35808 -0.35605 -0.35042 -0.34171 -0.32217 -0.29683 -0.27737 -0.27443 -0.27147 -0.26451 -0.26255 -0.26057 -0.25645 -0.25268 -0.24734 -0.24326 -0.24095 -0.21664 -0.14068 -0.13234 -0.11633 -0.09367 -0.07760 -0.06015 -0.04586 -0.02945 -0.01836 -0.00652 0.01963 0.04970 0.07028 0.07780 0.07859 0.08680 0.08898 0.09259 0.10596 0.10952 0.11299 0.12498 0.13222 0.13323 0.14556 0.15069 0.15906 0.17029 0.18384 0.18668 0.19074 0.19607 0.20479 0.21081 0.21999 0.22583 0.23015 0.23528 0.24556 0.25841 0.26156 0.26553 0.27869 0.28630 0.29202 0.29489 0.30364 0.30781 0.31029 0.31468 0.31687 0.32281 0.32609 0.33745 0.33928 0.34722 0.35161 0.35237 0.35680 0.36224 0.37082 0.37088 0.37534 0.38125 0.38303 0.38837 0.39833 0.39950 0.40736 0.41632 0.42275 0.43069 0.43496 0.45669 0.46397 0.47932 0.48471 0.49755 0.50116 0.51825 0.52504 0.53156 0.53493 0.55109 0.55434 0.56232 0.57393 0.58019 0.58458 0.58814 0.59803 0.61276 0.62642 0.63239 0.64386 0.65470 0.66643 0.67309 0.67689 0.69360 0.69496 0.70596 0.71177 0.72299 0.73725 0.74781 0.76936 0.79814 0.80511 0.81254 0.81568 0.84189 0.84806 0.86080 0.88999 0.89535 0.90456 0.92158 0.93298 0.93888 0.94093 0.96106 0.96869 0.98204 0.98607 1.03965 1.05655 1.07835 1.09177 1.11140 1.11679 1.14878 1.15536 1.18310 1.21859 1.22781 1.24760 1.29363 1.34550 1.36216 1.38577 1.40779 1.43378 1.46522 1.48954 1.54305 1.58372 1.74071 5.07853 5.09555 5.13681 7.41705 22.22794 22.24734 22.41786 22.50124 22.53000 22.53676 22.53890 22.56064 22.61557 22.62327 22.65780 22.66805 22.68501 22.74014 22.74581 31.33991 31.50512 31.51663 41.42628 41.43878 41.44519 41.55092 191.65974 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 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.938631 -0.494427 -0.528894 -0.205342 -0.214022 -0.559782 -0.112096 0.017859 -0.180107 0.097525 0.448182 -0.249170 0.434091 -0.390906 -0.227258 -0.299184 -0.518716 -0.313596 0.413644 -0.161702 -0.340604 -0.176469 -0.380991 0.342917 0.299219 0.248021 0.250757 0.256518 0.286751 0.286286 0.244310 0.257453 0.243064 0.288039 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 S O O O O N N N C C C C C C C C C C C C C C C 0.938631 -0.494427 -0.528894 -0.205342 -0.214022 -0.216865 -0.112096 0.017859 -0.180107 0.097525 0.448182 0.050049 0.434091 -0.142885 0.023499 -0.042666 -0.231966 -0.027309 0.413644 0.082607 -0.083151 0.066595 -0.092952 0.00000 -1.66004586e+00 1.55287902e+00 1.16785614e+00 2.55972990e+02 -9.56398574e+00 2.56831112e+02 8.75551368e+00 -2.05913327e+01 1.95166849e+02 -7.1489 -2.5392 -0.0010 -0.0002 0.0016 5.4623 14.3945 20.8299 36.0961 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 14.2585 20.7440 36.0704 54.0647 85.1744 96.9469 113.4395 141.7631 164.7453 179.1856 181.0819 191.1640 214.5016 223.4720 240.2270 263.0427 315.5969 361.9304 385.6609 411.9600 420.3138 426.0275 430.0540 466.3269 470.9667 509.7813 519.9991 533.9027 544.7829 547.5934 574.8603 631.8641 633.6118 656.0800 677.5025 705.8011 756.9574 775.6899 782.9172 800.2145 804.3663 809.7545 817.2944 848.3110 905.7323 914.4737 922.9904 931.2731 936.5507 937.6837 956.6856 965.0326 984.4640 991.1527 994.0342 1001.2258 1031.9210 1060.6793 1081.9357 1086.9996 1125.6781 1159.7345 1175.9909 1197.2873 1212.8157 1224.0379 1240.1327 1242.0737 1283.1073 1331.4210 1344.5930 1366.8934 1371.6305 1393.9933 1414.4368 1431.6931 1441.4815 1448.5678 1473.2440 1489.5760 1546.2844 1574.4113 1587.6404 1607.0281 1621.9584 3136.9303 3140.8827 3145.5403 3152.2602 3155.5854 3168.5244 3172.4836 3180.2826 3186.4240 3193.5495 3219.4910 7.7979 6.9341 6.2335 12.9737 7.0007 7.2123 7.4477 5.7361 7.3095 7.1829 4.6980 6.4651 7.3962 9.3299 5.9325 6.6108 5.9800 9.6208 8.4540 4.6840 4.6988 5.8258 4.0619 4.0394 4.8635 5.5727 7.2765 6.7769 5.2176 4.8183 6.6343 4.5204 4.7127 7.9762 2.1641 6.0728 10.2703 1.2943 6.2294 2.1578 6.3160 1.4801 7.7688 1.9968 4.0915 1.6944 1.4720 5.8842 1.3702 1.5058 1.4525 6.2076 5.8531 1.3702 1.3636 1.3944 2.7281 2.0852 1.9902 1.4891 1.8396 1.2541 1.1673 1.5259 5.4527 1.9574 2.8178 1.8932 1.5676 1.5084 4.7732 2.1412 10.8784 2.0632 3.4685 3.4609 2.4353 2.6184 2.5365 3.8399 7.1143 6.0338 5.5907 6.8705 7.3123 1.0890 1.0888 1.0927 1.0913 1.0892 1.0919 1.0986 1.0990 1.0927 1.0981 1.0774 0.0009 0.0018 0.0048 0.0223 0.0299 0.0399 0.0565 0.0679 0.1169 0.1359 0.0908 0.1392 0.2005 0.2745 0.2017 0.2695 0.3509 0.7425 0.7408 0.4684 0.4891 0.6230 0.4426 0.5175 0.6356 0.8533 1.1593 1.1382 0.9124 0.8512 1.2917 1.0633 1.1147 2.0228 0.5853 1.7824 3.4672 0.4588 2.2497 0.8141 2.4077 0.5718 3.0575 0.8467 1.9776 0.8348 0.7388 3.0067 0.7081 0.7801 0.7832 3.4061 3.3422 0.7931 0.7939 0.8236 1.7116 1.3822 1.3726 1.0366 1.3734 0.9938 0.9511 1.2888 4.7256 1.7279 2.5533 1.7208 1.5206 1.5754 5.0845 2.3571 12.0584 2.3622 4.0884 4.1796 2.9814 3.2372 3.2436 5.0199 10.0222 8.8120 8.3028 10.4541 11.3340 6.3139 6.3288 6.3700 6.3892 6.3904 6.4585 6.5146 6.5491 6.5369 6.5984 6.5794 3.1703 2.5944 0.8248 0.3671 2.3856 1.7784 5.6926 2.2940 1.3197 2.7640 11.6466 1.9701 1.4825 3.8521 1.8227 0.9869 11.9234 23.1213 6.3330 13.5767 5.2423 30.9909 11.0265 21.5054 58.0068 11.2845 3.3387 3.4066 2.8136 17.0884 4.1966 3.2027 1.5032 6.1384 18.6144 19.7307 35.2831 7.0647 5.0158 60.2857 14.7843 43.1271 53.7233 57.4299 14.4217 6.4848 97.3843 14.1302 7.9190 68.9222 4.1347 41.3059 1.2867 0.0808 1.1980 1.7049 2.4823 5.2920 13.4191 29.0247 2.8339 2.8829 16.3500 2.8976 194.9577 17.4767 88.0360 24.9765 42.6028 20.4915 16.4349 8.2958 95.8974 3.5555 21.5473 2.3167 4.6252 44.3991 53.8202 39.2473 6.0724 4.2151 6.0429 16.1586 5.1881 2.8414 4.6893 9.4098 4.5881 12.9244 2.6310 15.3431 17.1272 1.7233 1.7710 116.9397 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.05 0.04 0.07 0.00 0.02 0.05 0.08 0.06 0.24 -0.10 -0.08 0.20 -0.01 0.03 0.00 0.11 0.07 -0.05 0.03 0.03 0.19 -0.05 -0.02 -0.07 0.02 0.02 -0.10 0.01 0.01 -0.19 -0.03 -0.02 -0.12 0.00 0.00 0.04 0.05 0.03 -0.24 -0.05 -0.04 -0.21 -0.04 -0.03 -0.23 -0.04 -0.04 0.09 0.03 0.04 0.03 0.01 -0.03 0.14 -0.03 -0.02 -0.17 -0.02 -0.02 -0.08 0.02 0.02 0.08 -0.05 -0.08 0.13 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