Gaussian 09 GINC-KIMIK2063 CBGUSER 000036965 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.12771919999983 0 1 AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1897.inp" -scrdir="/scratch/" chk=000036965.chk nprocshared=4 mem=3GB #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 000036965 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 22 22 22 14 14 14 15 15 15 11 28 12 29 21 22 11 12 13 23 14 15 16 24 25 26 27 17 18 19 30 20 31 21 32 21 33 34 35 36 1.354 1.3516 1.3499 1.3546 1.3504 1.3498 1.4364 0.9723 1.4282 0.9724 1.3611 1.4267 1.5764 1.5634 1.5383 1.0992 1.5349 1.5313 1.5182 1.0938 1.0952 1.0941 1.0903 1.3814 1.3815 1.3947 1.0859 1.3949 1.0856 1.395 1.0866 1.395 1.0846 1.0953 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 21 11 11 11 12 12 13 7 7 7 10 10 14 8 8 8 10 10 16 10 10 10 25 25 26 1 1 1 2 2 3 4 4 4 5 5 6 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 9 9 19 9 9 9 34 34 35 7 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 28 29 22 12 13 23 13 23 23 10 14 15 14 15 15 10 16 24 16 24 24 25 26 27 26 27 27 2 3 11 3 11 11 5 6 11 6 11 11 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36 108.262 108.2686 117.0724 113.8773 113.6884 104.6651 109.8065 107.0788 107.1609 108.5163 105.5591 106.1724 112.2986 114.4024 109.3295 110.5625 107.9664 106.3917 114.1775 109.3207 108.1054 110.9143 111.739 112.8333 106.9489 105.4737 108.5745 107.1723 106.8413 111.1254 107.8174 111.2746 112.3483 107.0475 106.716 111.0099 107.584 111.8799 112.3044 119.0281 119.023 121.9489 119.0305 121.6765 119.293 119.0316 121.8814 119.0845 120.0018 119.6787 120.3195 119.9899 116.1821 123.8279 119.9829 120.0198 119.9973 111.5577 107.1693 111.552 106.9672 112.2705 106.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 22 22 21 21 21 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 8 8 10 10 24 24 12 12 18 18 12 12 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 21 21 22 22 22 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 14 15 10 16 24 19 20 34 35 36 7 14 15 7 14 15 7 14 15 8 16 24 8 16 24 8 16 24 25 26 27 25 26 27 25 26 27 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 17 18 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 9 20 9 20 9 19 9 19 -72.4156 48.1563 164.1642 -42.587 82.9692 -161.1866 -179.9968 -0.0305 -63.185 -179.9589 63.2673 49.5104 -66.7905 167.8365 176.2989 59.998 -65.375 -67.0942 176.6048 51.2318 -53.9577 -175.932 62.8446 177.256 55.2818 -65.9417 61.2334 -60.7409 178.0356 167.2075 -73.5604 49.1212 -63.9028 55.3293 178.0109 52.068 171.3001 -66.0183 -58.0598 -177.4077 61.5879 60.006 -59.3419 179.6537 -171.8922 68.7599 -52.2445 179.6412 60.1259 -60.9801 59.9937 -59.5216 179.3724 -66.9248 173.5599 52.4539 115.069 -64.9366 -121.5422 58.4522 0.3515 -179.6541 -179.9896 0.0463 0.0162 -179.948 179.9937 0.5683 -0.012 -179.4375 -0.0213 -179.9971 179.9437 -0.0321 0.013 -179.8792 179.4547 -0.4375 179.989 0.0227 -0.0354 179.9983 -179.9848 -0.0185 -0.1012 179.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10896 LenP2D= 34936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.38D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00237 0.00395 0.00503 0.00548 0.00706 0.01062 0.01337 0.01602 0.02153 0.02158 0.02160 0.02169 0.02194 0.02202 0.02241 0.02257 0.02285 0.02877 0.03524 0.04702 0.04817 0.05169 0.05356 0.05615 0.05769 0.06520 0.06995 0.07711 0.08010 0.08386 0.08435 0.08729 0.09510 0.09986 0.10720 0.15385 0.15726 0.15912 0.15957 0.15997 0.16000 0.16001 0.16012 0.16026 0.16038 0.16265 0.17003 0.18341 0.19126 0.20018 0.21361 0.21978 0.22570 0.23470 0.24040 0.24520 0.24832 0.25050 0.25301 0.25863 0.26117 0.27146 0.27478 0.27522 0.28494 0.29131 0.30668 0.31302 0.32809 0.33622 0.33890 0.34172 0.34212 0.34238 0.34321 0.34704 0.34848 0.35147 0.35227 0.35302 0.35412 0.36157 0.38311 0.39160 0.42496 0.43164 0.43606 0.44596 0.45739 0.46600 0.48220 0.48548 0.49020 0.51326 0.52874 0.53627 0.54335 0.54683 0.54987 0.55376 0.71549 RFO step: Lambda=-2.72256326D-07. 1 2 0.00101798 0.00000059 0.00000049 0.00000003 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 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 2.67740 2.67847 2.64849 2.68263 2.67392 2.63351 2.72810 1.92410 2.83033 1.86562 2.64331 2.77216 2.98914 2.94885 2.92473 2.09314 2.97685 2.96165 2.86983 2.09372 2.08299 2.08219 2.07977 2.68184 2.67615 2.65700 2.07312 2.66581 2.07122 2.68027 2.06706 2.68298 2.06715 2.09199 2.07760 2.09204 1.84963 1.92799 2.05640 1.96153 2.02633 1.79503 1.92434 1.85627 1.88653 1.94093 1.87541 1.81680 1.98853 1.92959 1.90389 1.83870 1.91693 1.89955 1.98218 1.91779 1.90645 1.90004 1.96147 1.94762 1.88955 1.87865 1.88391 1.84454 1.85970 1.92315 1.86152 1.99798 1.96774 1.85907 1.86401 1.96150 1.86128 1.93223 1.97864 2.10287 2.10966 2.07064 2.11214 2.08957 2.08146 2.11440 2.08604 2.08262 2.08979 2.12274 2.07065 2.08442 2.08636 2.11240 2.01264 2.17563 2.09491 1.94128 1.83290 1.94219 1.91529 1.91565 1.91493 -0.61946 1.56780 -2.69751 3.12090 -1.02128 1.06505 3.13239 -0.01395 -1.06401 -3.13469 1.07779 1.08584 -1.03674 3.09506 -2.95939 1.20122 -0.95017 -0.90339 -3.02597 1.10583 -0.94157 -3.04012 1.10193 3.05109 0.95254 -1.18860 1.00988 -1.08867 3.05338 2.97956 -1.21053 0.90857 -1.04758 1.04552 -3.11856 0.97475 3.06784 -1.09624 -0.86585 -2.94170 1.20934 1.29262 -0.78323 -2.91537 -2.82526 1.38207 -0.75007 -2.80582 1.40088 -0.68995 1.39160 -0.68489 -2.77571 -0.80808 -2.88456 1.30780 2.21761 -0.91726 -2.01187 1.13644 0.13550 -2.99937 3.13696 0.00095 -0.01120 3.13597 -3.13940 0.01900 0.00879 -3.11600 0.00420 -3.13925 3.14023 -0.00322 0.00057 -3.13927 3.12539 -0.01444 -3.14069 0.00541 0.00270 -3.13439 3.13879 -0.00775 -0.00459 3.13206 0.00002 -0.00007 0.00004 0.00000 -0.00005 -0.00006 -0.00005 -0.00005 -0.00008 -0.00001 0.00004 0.00003 0.00001 0.00008 0.00002 -0.00002 -0.00010 0.00009 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00004 0.00000 -0.00004 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00006 -0.00001 0.00000 0.00002 -0.00006 -0.00008 0.00009 -0.00005 0.00007 0.00002 0.00007 -0.00008 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00008 0.00003 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0.00005 -0.00003 0.00025 0.00028 0.00034 -0.00066 -0.00034 -0.00057 -0.00059 -0.00026 -0.00050 -0.00079 -0.00046 -0.00070 0.00011 0.00024 0.00040 0.00009 0.00023 0.00039 0.00015 0.00028 0.00044 -0.00071 -0.00061 -0.00091 -0.00055 -0.00044 -0.00075 -0.00050 -0.00040 -0.00070 0.00164 0.00154 0.00137 0.00147 0.00137 0.00120 0.00164 0.00154 0.00137 -0.00132 -0.00155 -0.00151 -0.00141 -0.00163 -0.00160 -0.00151 -0.00174 -0.00170 0.00044 0.00048 0.00047 0.00051 0.00001 0.00005 -0.00005 -0.00012 -0.00008 -0.00016 0.00002 -0.00025 0.00005 -0.00022 0.00004 0.00016 0.00012 0.00024 0.00002 0.00003 0.00029 0.00031 -0.00005 0.00002 -0.00016 -0.00009 0.00002 -0.00005 0.00001 -0.00007 2.67754 2.67830 2.64859 2.68268 2.67382 2.63347 2.72809 1.92391 2.83009 1.86563 2.64342 2.77223 2.98920 2.94909 2.92487 2.09307 2.97657 2.96188 2.86984 2.09375 2.08290 2.08219 2.07978 2.68179 2.67610 2.65698 2.07309 2.66583 2.07118 2.68028 2.06706 2.68295 2.06709 2.09196 2.07760 2.09202 1.84959 1.92780 2.05648 1.96171 2.02623 1.79496 1.92434 1.85634 1.88645 1.94097 1.87517 1.81683 1.98849 1.92965 1.90406 1.83892 1.91684 1.89984 1.98188 1.91747 1.90667 1.90010 1.96135 1.94755 1.88965 1.87882 1.88378 1.84450 1.85926 1.92339 1.86156 1.99794 1.96792 1.85899 1.86365 1.96187 1.86118 1.93235 1.97866 2.10317 2.10933 2.07066 2.11210 2.08960 2.08148 2.11444 2.08602 2.08261 2.08983 2.12274 2.07062 2.08437 2.08636 2.11245 2.01258 2.17569 2.09491 1.94129 1.83289 1.94220 1.91527 1.91571 1.91488 -0.61811 1.56895 -2.69626 3.11987 -1.02258 1.06414 3.13244 -0.01397 -1.06376 -3.13440 1.07813 1.08518 -1.03708 3.09449 -2.95997 1.20095 -0.95067 -0.90418 -3.02643 1.10513 -0.94146 -3.03988 1.10233 3.05118 0.95276 -1.18821 1.01002 -1.08840 3.05382 2.97885 -1.21114 0.90766 -1.04812 1.04507 -3.11931 0.97424 3.06744 -1.09695 -0.86421 -2.94016 1.21071 1.29409 -0.78186 -2.91417 -2.82362 1.38361 -0.74870 -2.80715 1.39933 -0.69146 1.39019 -0.68652 -2.77731 -0.80959 -2.88630 1.30610 2.21806 -0.91678 -2.01140 1.13695 0.13552 -2.99932 3.13691 0.00083 -0.01128 3.13582 -3.13938 0.01874 0.00885 -3.11622 0.00424 -3.13909 3.14035 -0.00298 0.00058 -3.13923 3.12568 -0.01414 -3.14074 0.00543 0.00254 -3.13448 3.13882 -0.00780 -0.00458 3.13198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000028 0.004806 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.219587e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 22 22 22 14 14 14 15 15 15 11 28 12 29 21 22 11 12 13 23 14 15 16 24 25 26 27 17 18 19 30 20 31 21 32 21 33 34 35 36 1.4168 1.4174 1.4015 1.4196 1.415 1.3936 1.4437 1.0182 1.4977 0.9872 1.3988 1.467 1.5818 1.5605 1.5477 1.1076 1.5753 1.5672 1.5186 1.108 1.1023 1.1018 1.1006 1.4192 1.4162 1.406 1.097 1.4107 1.096 1.4183 1.0938 1.4198 1.0939 1.107 1.0994 1.1071 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 21 11 11 11 12 12 13 7 7 7 10 10 14 8 8 8 10 10 16 10 10 10 25 25 26 1 1 1 2 2 3 4 4 4 5 5 6 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 9 9 19 9 9 9 34 34 35 7 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 28 29 22 12 13 23 13 23 23 10 14 15 14 15 15 10 16 24 16 24 24 25 26 27 26 27 27 2 3 11 3 11 11 5 6 11 6 11 11 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36 105.9759 110.4656 117.8232 112.3875 116.0999 102.8479 110.2563 106.3564 108.0903 111.2073 107.4531 104.0952 113.9346 110.5576 109.0847 105.3495 109.832 108.8363 113.5705 109.8814 109.2317 108.8643 112.3839 111.5904 108.263 107.6389 107.9404 105.6845 106.5527 110.1884 106.6574 114.4756 112.7433 106.5167 106.8001 112.3859 106.6437 110.7086 113.368 120.4857 120.8745 118.6387 121.017 119.7235 119.2588 121.1465 119.521 119.3256 119.7361 121.6242 118.6396 119.4286 119.5395 121.0318 115.316 124.6541 120.0293 111.227 105.0176 111.2791 109.7383 109.7588 109.7172 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 29 29 29 22 22 21 21 21 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 8 8 10 10 24 24 12 12 18 18 12 12 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 21 21 22 22 22 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 14 15 10 16 24 19 20 34 35 36 7 14 15 7 14 15 7 14 15 8 16 24 8 16 24 8 16 24 25 26 27 25 26 27 25 26 27 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 17 18 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 9 20 9 20 9 19 9 -35.4925 89.8286 -154.556 178.8143 -58.5149 61.0231 179.4725 -0.7992 -60.9631 -179.6042 61.7528 62.2143 -59.4006 177.334 -169.5604 68.8247 -54.4407 -51.7605 -173.3753 63.3592 -53.948 -174.1861 63.1358 174.8145 54.5764 -68.1016 57.8617 -62.3764 174.9455 170.7162 -69.3585 52.0573 -60.0217 59.9037 -178.6806 55.8488 175.7742 -62.8101 -49.6095 -168.547 69.2901 74.0617 -44.8758 -167.0386 -161.8757 79.1867 -42.9761 -160.7618 80.2643 -39.5311 79.7327 -39.2412 -159.0366 -46.2995 -165.2733 74.9312 127.0599 -52.5551 -115.2716 65.1133 7.7638 -171.8512 179.7347 0.0545 -0.6418 179.678 -179.8741 1.0884 0.5039 -178.5336 0.2404 -179.8658 179.922 -0.1842 0.0324 -179.8668 179.0717 -0.8274 -179.9484 0.3097 0.1547 -179.5872 179.8396 -0.4441 -0.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.12771919999983 AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.177300 0.000000 2.171302 2.183041 0.000000 4.212720 2.747205 3.372811 0.000000 4.753414 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AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258788 0.000000 2.258999 2.260993 0.000000 4.251141 2.875456 2.992028 0.000000 4.899043 4.350561 4.225304 2.271452 0.000000 4.247490 4.027181 2.777787 2.258524 2.252517 0.000000 2.743658 3.712118 2.968390 3.633579 2.989639 2.634888 0.000000 3.053990 4.336350 4.670915 5.279105 4.583780 5.050299 2.554507 0.000000 8.567631 8.549495 10.146351 9.359075 8.614719 10.273556 8.529090 6.438760 0.000000 3.181957 2.995791 3.874827 3.211964 2.790921 3.811373 2.497654 2.432207 6.546510 0.000000 2.455475 2.518051 2.480493 2.483161 2.454944 2.476068 1.443650 2.879096 8.086420 1.581783 0.000000 2.978889 3.486018 4.510798 4.620691 4.281625 5.050496 3.060032 1.497748 5.754544 1.560464 2.610995 0.000000 4.078149 2.977365 4.485509 3.054784 3.194096 4.485223 3.895915 3.819072 6.347675 1.547699 2.655457 2.550050 0.000000 1.416817 1.417383 1.401522 2.849364 3.801239 3.131458 2.435115 3.536669 8.754216 2.646756 1.575279 3.156779 3.313500 0.000000 3.787448 3.208768 2.824457 1.419587 1.414975 1.393593 2.375368 4.305364 9.012531 2.588299 1.567239 3.987319 3.102571 2.559725 0.000000 4.421008 4.683474 5.980279 5.691326 5.147538 6.330846 4.421322 2.468377 4.236443 2.576159 3.975074 1.518647 3.002035 4.602272 5.160153 0.000000 5.008188 5.051081 6.694174 6.478127 6.284623 7.409549 5.607275 3.619698 3.679930 3.637229 4.995805 2.550904 3.612483 5.294730 6.186393 1.419168 0.000000 5.510808 5.821994 6.901375 6.294138 5.251396 6.739681 4.857930 2.993619 3.757542 3.208285 4.631395 2.553239 3.690733 5.588798 5.610842 1.416157 2.438450 0.000000 6.411397 6.377629 8.076200 7.637334 7.297633 8.636322 6.861430 4.782187 2.380121 4.825881 6.280877 3.848467 4.637944 6.675203 7.374361 2.459135 1.406022 2.822711 0.000000 6.818874 7.013927 8.255275 7.486326 6.427448 8.069684 6.263878 4.327941 2.496167 4.514409 5.998150 3.854903 4.705276 6.917756 6.900303 2.462139 2.826268 1.410688 2.458238 0.000000 7.202309 7.249810 8.772686 8.086751 7.360274 8.929630 7.142681 5.070638 1.398781 5.184440 6.707673 4.359495 5.104660 7.383753 7.686441 2.840858 2.442716 2.444167 1.418337 1.419773 0.000000 9.560543 9.598085 11.050632 10.088955 9.060517 10.863565 9.156065 7.152821 1.466962 7.298775 8.832280 6.639172 7.180464 9.685990 9.646200 5.147764 4.895643 4.303367 3.726876 2.893740 2.454394 0.000000 4.052904 4.032906 4.597600 3.616900 2.416677 3.879512 2.588894 2.594252 6.447729 1.107641 2.123226 2.153000 2.164918 3.523516 2.748689 2.800703 4.068554 2.907680 5.071559 4.195785 5.123584 6.989938 0.000000 2.399844 2.925166 4.195201 4.747321 4.907308 5.339824 3.477144 2.131279 6.186431 2.199665 2.880550 1.107951 2.860345 2.827572 4.328018 2.154598 2.614060 3.450052 4.017167 4.613935 4.836690 7.237119 3.078970 0.000000 4.912411 3.971206 5.552079 4.060044 3.849253 5.432244 4.648924 4.088744 5.376776 2.171074 3.576335 2.771289 1.102273 4.323192 4.047181 2.620141 3.104755 3.094091 3.876257 3.873197 4.206460 6.174270 2.452992 3.229584 0.000000 3.815633 2.359634 4.297671 3.258614 4.016667 4.903089 4.357912 4.202655 6.635505 2.215460 3.021253 2.823681 1.101849 3.124587 3.593632 3.340063 3.587915 4.325650 4.682829 5.279144 5.425606 7.636135 3.102899 2.693058 1.786141 0.000000 4.677211 3.301839 4.557866 2.409304 2.643021 4.091695 4.161341 4.628524 7.140126 2.204580 2.879629 3.521451 1.100565 3.636811 2.724129 4.018848 4.672069 4.508329 5.607009 5.475889 5.959542 7.862105 2.538811 3.864446 1.778045 1.781116 0.000000 2.695167 4.019186 3.622566 4.410734 3.672687 3.645013 1.018191 1.624429 7.861858 2.460542 1.982416 2.495374 3.988609 2.834014 3.223253 3.789080 4.992561 4.214538 6.218225 5.612204 6.480013 8.496839 2.536085 2.989715 4.575970 4.439777 4.484393 0.000000 3.441549 4.941990 5.330411 6.193000 5.570535 5.962653 3.405958 0.987246 6.286446 3.315500 3.788636 2.062016 4.579914 4.213097 5.260828 2.660268 3.575094 3.202469 4.647669 4.368348 4.978179 7.038289 3.514998 2.420376 4.743575 4.845445 5.475541 2.422368 0.000000 4.596161 4.546979 6.334937 6.393508 6.570210 7.438289 5.725970 3.906276 4.544692 3.847261 5.004478 2.756628 3.723239 4.970247 6.246781 2.182065 1.097046 3.435111 2.165222 3.923302 3.433657 5.856091 4.527195 2.356679 3.447958 3.374725 4.797052 5.170698 3.830079 0.000000 5.523151 5.970864 6.720611 6.066682 4.693468 6.205440 4.336092 2.797401 4.656824 3.099086 4.338301 2.757875 3.868185 5.515229 5.196207 2.176340 3.433190 1.096045 3.918633 2.169309 3.435370 4.959431 2.471044 3.816117 3.443467 4.676444 4.522255 3.732767 3.174988 4.343366 0.000000 7.059345 6.919917 8.756597 8.374714 8.225733 9.510448 7.789081 5.715648 2.558922 5.723790 7.136427 4.737115 5.385690 7.368442 8.232570 3.458496 2.187747 3.916323 1.093842 3.439720 2.166881 4.023205 6.066741 4.715750 4.639317 5.258567 6.340037 7.157325 5.513201 2.515892 5.012192 0.000000 7.676467 7.908830 9.016307 8.103104 6.794685 8.553899 6.809135 5.007408 2.787241 5.229153 6.662806 4.722266 5.467842 7.724979 7.441148 3.446349 3.920058 2.169846 3.455894 1.093886 2.193992 2.590109 4.711804 5.576193 4.620088 6.158241 6.113611 6.177588 5.068430 5.017099 2.486853 4.349182 0.000000 9.595006 9.474703 10.894924 9.661918 8.537442 10.470871 8.967560 7.198855 2.133883 7.056502 8.595907 6.628608 6.848894 9.563562 9.248548 5.195631 5.122100 4.227247 4.092911 2.881263 2.776631 1.107032 6.646945 7.320299 5.807377 7.407174 7.402308 8.401720 7.232500 6.122001 4.755797 4.517566 2.393183 0.000000 10.518436 10.501241 12.038844 11.056620 10.094520 11.913049 10.223831 8.185374 2.048538 8.315046 9.861916 7.632714 8.108801 10.662476 10.673680 6.123661 5.713078 5.367715 4.428169 3.964556 3.326817 1.099419 8.046809 8.162578 7.078735 8.499679 8.782368 9.559983 8.028870 6.593065 6.054942 4.482651 3.684149 1.804529 0.000000 9.543352 9.826655 11.107507 10.326496 9.150234 10.878882 9.010560 6.925280 2.134550 7.395571 8.861644 6.643480 7.505553 9.763091 9.739836 5.208427 5.133638 4.234015 4.102579 2.882471 2.782992 1.107059 7.012883 7.300755 6.572689 8.019592 8.221312 8.284198 6.730628 6.134798 4.753607 4.525906 2.380750 1.810999 1.804317 0.000000 0.5989244 0.1294492 0.1225056 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= 236 236 236 236 237 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12880 NPrTT= 66934 LenC2= 10787 LenP2D= 34481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.42D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1326.58817674735 -1326.64743674806 -0.059260000710 -1326.98107275419 -0.333636006134 -1327.00032281219 -0.019250058003 -1327.00545046246 -0.005127650266 -1327.00668991995 -0.001239457491 -1327.00674914049 -0.000059220540 -1327.00675533398 -0.000006193490 -1327.00690190395 -0.000146569968 -1327.00690423185 -0.000002327903 -1327.00690398485 0.000000247005 -1327.00690432466 -0.000000339811 -1327.00690433232 -0.000000007657 -1327.00690433258 -0.000000000266 -1327.00690433262 -0.000000000037 -1327.00690433264 -0.000000000023 -1327.00690433 16 1.323116802821e+03 -7.294061274291e+03 2.560464581992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83889542e+00 7.09063165e-01 -1.64500708e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024353744 -0.041163420 0.021088502 -0.002059671 -0.006638844 -0.050360384 -0.043479378 -0.011480363 0.011115897 -0.001443026 0.008670141 -0.050736546 0.017640435 0.038879799 0.022624716 -0.043238943 -0.001733017 0.014687081 -0.026623960 0.025939039 0.008749645 -0.004626301 -0.021747638 0.027965283 0.023757428 -0.020276407 -0.014545340 -0.000241491 0.002833391 -0.015759733 0.023780987 -0.014761372 0.011356037 0.002821498 0.001953089 -0.018195467 0.007976116 0.002042278 -0.005140642 0.004819088 0.033520130 -0.001125685 0.016835389 -0.022175531 0.010899450 -0.044205765 -0.001539596 -0.002199779 0.015080663 -0.007469019 -0.007533645 0.011584792 0.008280341 0.001303595 0.006495384 -0.016964978 -0.007996080 -0.014475278 0.017218136 0.011585816 -0.006104634 0.009177771 0.005178429 0.018736245 0.008912027 -0.001066732 0.000264827 0.006369481 0.004694500 -0.000786075 -0.004713073 0.000295053 0.006459420 0.000387267 0.003119821 -0.000328814 -0.003951443 -0.003108769 -0.005057070 0.001378726 -0.002504858 0.013788564 -0.013950819 0.011842661 -0.000542735 0.013888358 0.010040078 -0.004024636 -0.004777068 -0.000952462 -0.004630145 0.005190064 0.002725126 0.005821553 -0.001905099 -0.002094445 0.006819332 0.002992434 -0.000441283 -0.005560509 0.007307877 0.000040744 0.004200970 -0.003994713 -0.002715263 -0.003808007 0.004302052 0.007164680 0.050736546 0.015999109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1327.06300720436 -1327.06303549612 -0.000028291754 -1327.06303476392 0.000000732198 -1327.06303586983 -0.000001105906 -1327.06303588207 -0.000000012243 -1327.06303589056 -0.000000008495 -1327.06303589141 -0.000000000845 -1327.06303589143 -0.000000000017 -1327.06303589143 -0.000000000006 -1327.06303589 9 1.321200905647e+03 -7.208591671216e+03 2.519524301800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.315868 -24.315786 -24.312861 -24.312346 -24.311664 -24.308127 -18.811469 -18.806790 -18.773789 -10.162631 -10.161637 -10.031560 -9.991953 -9.986655 -9.966552 -9.951437 -9.932230 -9.930402 -9.930350 -9.928602 -9.923772 -9.900863 -1.204569 -1.198368 -1.125683 -1.124574 -1.120786 -1.120271 -0.987604 -0.977929 -0.953958 -0.802405 -0.773118 -0.729816 -0.703654 -0.699078 -0.661420 -0.654487 -0.629580 -0.600724 -0.583433 -0.569701 -0.550840 -0.539884 -0.535829 -0.526363 -0.521455 -0.511665 -0.503523 -0.492901 -0.475410 -0.468566 -0.439378 -0.437364 -0.429473 -0.421668 -0.413928 -0.405936 -0.404022 -0.399004 -0.398127 -0.394616 -0.389634 -0.384000 -0.380650 -0.369571 -0.368266 -0.363791 -0.363326 -0.358272 -0.355548 -0.353253 -0.352467 -0.348993 -0.344845 -0.334299 -0.329662 -0.317873 -0.298441 -0.297620 -0.289837 -0.265595 -0.250733 -0.248696 -0.213129 -0.063386 -0.056635 -0.013930 0.002781 0.017894 0.027323 0.030560 0.038283 0.039552 0.053634 0.066441 0.074070 0.075965 0.086902 0.092602 0.104187 0.111121 0.126465 0.130855 0.135156 0.141909 0.145097 0.147795 0.152789 0.153991 0.163269 0.167744 0.179175 0.180166 0.189478 0.191241 0.203511 0.215606 0.216460 0.220570 0.231851 0.253467 0.260193 0.263238 0.271137 0.273344 0.279059 0.285162 0.296468 0.303451 0.320073 0.324187 0.328332 0.331667 0.344633 0.348048 0.357046 0.361697 0.374165 0.377470 0.384404 0.398732 0.400971 0.412846 0.414867 0.417529 0.427716 0.442181 0.460183 0.472140 0.480100 0.490519 0.500544 0.513528 0.524815 0.557960 0.561753 0.581862 0.600516 0.604710 0.627068 0.642415 0.660017 0.677018 0.695057 0.712915 0.738589 0.754294 0.758093 0.764028 0.772030 0.779682 0.795321 0.808781 0.813229 0.834016 0.838915 0.850026 0.874807 0.894081 0.898940 0.903111 0.912544 0.944334 0.956949 0.962747 0.976973 0.987234 0.998487 1.001911 1.008651 1.029643 1.033863 1.043033 1.045137 1.054816 1.077870 1.093842 1.105681 1.106913 1.117777 1.138949 1.146802 1.152326 1.168327 1.179211 1.190305 1.205059 1.216996 1.253657 1.266224 1.283476 1.324888 1.345160 1.413457 1.436629 1.473975 1.702456 1.771536 1.786723 1.868190 1.874146 1.903929 1.938308 2.131947 2.202557 22.228718 22.322424 22.368587 22.490597 22.496643 22.529927 22.556370 22.593733 22.627722 22.651170 22.664932 22.705846 22.765375 41.475004 41.541290 41.570396 52.922724 52.930446 52.948940 52.966627 53.023353 53.067094 37.166422 37.166444 37.166101 37.166414 37.166390 37.165959 29.116385 29.118124 29.116217 15.964626 15.964585 15.958530 15.958723 15.957116 15.958277 15.957303 15.953827 15.953518 15.955595 15.954372 15.954358 15.955787 3.255572 3.319243 3.855353 3.863541 3.885562 3.884293 2.541602 2.423306 2.581666 1.548622 1.732476 1.884230 1.642275 1.712658 1.757375 2.657187 1.644380 2.427895 1.649107 1.649908 1.872365 1.966010 2.568549 2.432316 2.699564 2.538074 1.604787 1.697553 1.933321 1.705276 1.631497 1.429444 1.179759 1.310411 1.722663 2.674642 2.948799 2.029761 2.169911 2.995706 2.016050 2.252585 2.543164 2.657378 2.871716 2.837091 2.462885 2.830893 1.960565 2.929391 2.742242 3.343453 1.992263 1.527400 1.813178 1.487873 1.882716 1.824877 2.173891 2.263474 1.305070 2.296078 1.764492 1.436773 1.666358 3.040928 2.992134 1.864269 1.963537 3.606636 3.329145 3.917766 3.602201 1.958966 1.349767 1.211204 1.678215 1.483659 1.649986 1.580071 1.459313 1.836868 1.639800 1.659412 2.013437 1.637153 1.793989 1.356765 2.084160 1.787142 1.811383 1.671555 1.655046 1.520878 1.714952 1.743156 1.205872 1.747133 2.289671 1.667640 1.746479 1.953252 1.617299 1.602568 1.662108 1.994555 1.591499 1.677705 1.528051 1.794674 1.719241 1.825614 1.820813 1.737633 1.869203 1.943464 2.080942 1.953540 1.687124 2.019742 1.923000 2.103931 2.182767 1.816135 2.085133 1.859959 2.116059 2.040508 2.152929 1.915099 2.113955 2.136980 2.255577 2.025147 2.392860 2.241111 2.336109 3.211990 2.368955 2.211431 2.499363 2.722742 2.386791 2.847898 2.798983 2.633528 2.768720 2.697713 2.704726 3.079723 3.002865 3.096418 3.236083 2.838051 3.201894 2.942888 2.929284 3.031699 2.927318 2.822117 3.026388 2.979721 3.122487 2.997066 3.219166 3.280043 3.042361 3.102585 3.115289 3.027123 2.631967 3.151622 2.938144 3.200988 2.877647 3.093545 3.124330 3.267816 3.075754 3.446101 2.975084 3.069029 3.058695 3.362771 3.108274 3.111979 3.240361 3.139017 3.205915 2.972693 3.107557 3.090703 3.083725 3.412813 3.167920 4.757929 5.387773 5.414673 6.179884 6.364349 6.420123 6.460114 6.409539 6.570142 57.399377 57.400915 57.390786 57.410180 57.391321 57.405484 57.407909 57.404026 57.398493 57.388284 57.387211 57.399545 57.383404 105.847609 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6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 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|35 H 1S|2S|36 H 1S|2S 1.13103 0.86123 1.03070 0.91257 1.36891 1.24919 1.29238 0.47349 0.40398 0.43463 1.13103 0.86122 1.03115 0.91097 1.39185 1.38044 1.13702 0.49087 0.47534 0.34614 1.13103 0.86120 1.03396 0.90653 1.08542 1.41650 1.40783 0.30844 0.48700 0.49015 1.13103 0.86122 1.03128 0.91222 1.39594 1.40289 1.10958 0.48777 0.49379 0.33033 1.13103 0.86123 1.03134 0.91053 1.34947 1.15202 1.40877 0.46189 0.35088 0.49641 1.13103 0.86119 1.03427 0.90885 1.15427 1.40790 1.34718 0.34039 0.48531 0.44869 1.13233 0.85940 0.94274 0.92776 1.21123 1.29961 0.93584 0.39262 0.49277 0.21902 1.13227 0.85961 0.92958 0.93179 1.23612 1.23305 0.98986 0.48885 0.45579 0.28038 1.13233 0.85936 0.94590 0.90124 1.02491 1.13737 1.26678 0.23046 0.31535 0.44612 1.17432 0.81401 0.71827 0.64082 0.80707 0.91118 0.89852 0.02885 0.11052 0.08931 1.17445 0.81387 0.73798 0.56600 0.90796 0.83526 0.77491 0.05593 0.08944 0.01931 1.17447 0.81383 0.73458 0.68150 0.90538 0.95098 0.67992 0.06860 0.20715 0.02658 1.17419 0.81430 0.71884 0.73223 0.94109 0.94308 0.84308 0.21066 0.23390 0.12935 1.17494 0.81368 0.82050 0.31305 0.71896 0.86167 0.68404 0.07678 0.09323 0.07948 1.17489 0.81371 0.81560 0.30456 0.76038 0.79812 0.71539 0.07777 0.09614 0.08049 1.17433 0.81394 0.74690 0.41656 0.88184 0.88692 0.83964 -0.15278 -0.20592 0.11257 1.17440 0.81402 0.75159 0.56458 0.91361 0.89435 0.80268 0.11091 0.20361 0.20059 1.17438 0.81395 0.74935 0.57079 0.91471 0.88497 0.81191 0.09461 0.13964 0.21821 1.17434 0.81409 0.74902 0.55031 0.91815 0.88260 0.82687 0.08551 0.12659 0.22147 1.17431 0.81410 0.74512 0.54364 0.91187 0.89643 0.82930 0.04980 0.17296 0.22167 1.17449 0.81402 0.77778 0.32525 0.76422 0.92040 0.83840 -0.02163 -0.03680 0.12466 1.17435 0.81432 0.74874 0.68958 0.90632 0.78653 0.94223 0.19229 0.10316 0.17977 0.50871 0.21049 0.51560 0.22287 0.50906 0.24839 0.50905 0.25417 0.51048 0.23554 0.44587 0.15680 0.47690 0.14399 0.51508 0.24341 0.51376 0.23241 0.51072 0.23273 0.51489 0.23907 0.51141 0.26348 0.51245 0.23685 0.51155 0.26484 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F F F F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.158106 -0.156046 -0.128069 -0.156039 -0.153552 -0.119090 -0.413308 -0.537290 -0.259807 -0.192865 0.024902 -0.242973 -0.740717 0.363673 0.362951 0.486009 -0.430339 -0.372524 -0.348963 -0.359206 0.319216 -0.537290 0.280808 0.261524 0.242552 0.236784 0.253979 0.397322 0.379105 0.241514 0.253829 0.256548 0.246040 0.225112 0.250703 0.223612 0.00000 3.25412584e+00 7.21883037e-02 3.66982316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2712 0.1835 0.9328 8.3256 -131.9339 -123.5857 -126.5785 11.5251 6.6659 -0.8287 -4.5679 3.7803 0.7876 11.5251 6.6659 -0.8287 179.5708 -14.3196 23.8557 35.3124 67.0824 13.0930 3.5000 -13.4803 4.8761 10.7663 -7594.3296 -1184.9093 -757.8365 396.0921 117.6690 -98.9745 27.8015 1.4345 -14.4218 -1481.5641 -1573.4801 -311.5213 33.4195 -8.9217 -43.9660 0 -1327.0630359 4.143E-9 3.709E-5 -3.3961005,2.8105745,0.5855261,8.5686,4.9559605,-0.6161089 C01 [X(C13H14F6O3)] 3.2541258 0.0721883 0.3669823 @ -0.000044228 -0.000036361 0.000009105 -0.000005213 0.000009356 0.000069608 -0.000035370 -0.000030175 0.000009009 -0.000039922 0.000047794 -0.000006372 -0.000069043 -0.000017992 -0.000009475 0.000026145 -0.000004142 -0.000074576 -0.000000063 -0.000086811 -0.000008799 0.000028859 -0.000006929 -0.000040829 0.000021637 -0.000021377 0.000000662 0.000017892 -0.000022537 -0.000017970 -0.000009940 -0.000037794 0.000025532 0.000017175 -0.000014418 0.000191240 0.000043841 0.000023964 -0.000036245 0.000116945 0.000137691 -0.000054468 0.000045300 0.000035233 0.000013094 0.000035736 -0.000034399 -0.000051980 0.000008220 0.000010010 0.000004404 -0.000048612 -0.000007166 0.000044659 -0.000014656 -0.000001758 0.000020086 0.000032452 0.000008654 -0.000006596 -0.000052006 0.000020430 0.000017720 -0.000000262 0.000032268 0.000019871 -0.000008828 -0.000015529 -0.000016790 -0.000014325 0.000005283 -0.000036181 -0.000028936 -0.000009232 0.000011958 -0.000012970 -0.000000774 -0.000000301 -0.000015647 -0.000007538 -0.000004945 -0.000014439 0.000045496 -0.000051382 0.000005684 -0.000000515 -0.000031000 0.000008434 0.000008867 0.000008805 0.000008722 -0.000009605 -0.000026044 -0.000000848 0.000006251 -0.000001402 -0.000016446 -0.000016546 0.000005366 0.000008400 -0.000009230 0.000008000 -0.000000786 0.000005789 0.000013001 0.000007096 -0.000006257 0.000003235 318.12771919999983 AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000036965 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H14F6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.12771919999983 0 1 AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5410.inp" -scrdir="/scratch/" chk=000036965-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 000036965 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000068 0.083606 0.028232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117023e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.8034012752 248 584 248 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.12771919999983 AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258788 0.000000 2.259000 2.260993 0.000000 4.251141 2.875456 2.992027 0.000000 4.899043 4.350561 4.225304 2.271453 0.000000 4.247491 4.027181 2.777787 2.258524 2.252517 0.000000 2.743658 3.712118 2.968389 3.633579 2.989639 2.634888 0.000000 3.053990 4.336351 4.670915 5.279105 4.583780 5.050299 2.554507 0.000000 8.567631 8.549496 10.146351 9.359075 8.614719 10.273556 8.529090 6.438760 0.000000 3.181957 2.995792 3.874827 3.211964 2.790921 3.811373 2.497654 2.432207 6.546510 0.000000 2.455475 2.518051 2.480493 2.483161 2.454944 2.476069 1.443650 2.879095 8.086420 1.581783 0.000000 2.978889 3.486018 4.510797 4.620690 4.281624 5.050496 3.060031 1.497749 5.754544 1.560464 2.610995 0.000000 4.078149 2.977365 4.485508 3.054784 3.194096 4.485224 3.895914 3.819071 6.347675 1.547699 2.655457 2.550049 0.000000 1.416817 1.417384 1.401522 2.849364 3.801239 3.131459 2.435114 3.536668 8.754216 2.646755 1.575279 3.156778 3.313500 0.000000 3.787448 3.208768 2.824457 1.419586 1.414976 1.393593 2.375368 4.305365 9.012531 2.588299 1.567239 3.987319 3.102571 2.559725 0.000000 4.421008 4.683474 5.980279 5.691325 5.147538 6.330846 4.421322 2.468377 4.236444 2.576158 3.975074 1.518647 3.002034 4.602271 5.160153 0.000000 5.008187 5.051082 6.694173 6.478127 6.284623 7.409550 5.607275 3.619698 3.679931 3.637229 4.995805 2.550904 3.612483 5.294729 6.186393 1.419168 0.000000 5.510807 5.821994 6.901375 6.294138 5.251396 6.739681 4.857930 2.993619 3.757542 3.208284 4.631395 2.553239 3.690733 5.588797 5.610842 1.416157 2.438450 0.000000 6.411397 6.377630 8.076200 7.637334 7.297633 8.636323 6.861430 4.782188 2.380121 4.825882 6.280877 3.848468 4.637945 6.675203 7.374361 2.459135 1.406022 2.822712 0.000000 6.818875 7.013928 8.255275 7.486327 6.427448 8.069684 6.263878 4.327941 2.496167 4.514410 5.998150 3.854904 4.705277 6.917756 6.900304 2.462140 2.826269 1.410688 2.458239 0.000000 7.202309 7.249811 8.772686 8.086751 7.360275 8.929631 7.142682 5.070639 1.398781 5.184440 6.707673 4.359496 5.104660 7.383753 7.686441 2.840858 2.442716 2.444168 1.418337 1.419773 0.000000 9.560543 9.598086 11.050632 10.088955 9.060517 10.863565 9.156065 7.152822 1.466962 7.298775 8.832280 6.639173 7.180464 9.685989 9.646201 5.147764 4.895643 4.303367 3.726876 2.893740 2.454394 0.000000 4.052904 4.032907 4.597601 3.616900 2.416677 3.879513 2.588894 2.594252 6.447728 1.107641 2.123226 2.152999 2.164918 3.523516 2.748690 2.800703 4.068554 2.907679 5.071559 4.195784 5.123584 6.989938 0.000000 2.399844 2.925167 4.195201 4.747321 4.907308 5.339825 3.477145 2.131279 6.186432 2.199666 2.880550 1.107951 2.860345 2.827572 4.328018 2.154598 2.614060 3.450052 4.017167 4.613936 4.836690 7.237120 3.078970 0.000000 4.912411 3.971207 5.552078 4.060044 3.849253 5.432244 4.648924 4.088744 5.376775 2.171074 3.576335 2.771288 1.102273 4.323192 4.047181 2.620140 3.104755 3.094090 3.876257 3.873197 4.206460 6.174270 2.452992 3.229584 0.000000 3.815632 2.359634 4.297670 3.258614 4.016667 4.903089 4.357911 4.202655 6.635505 2.215460 3.021253 2.823680 1.101849 3.124587 3.593632 3.340062 3.587915 4.325649 4.682830 5.279145 5.425606 7.636135 3.102899 2.693058 1.786141 0.000000 4.677211 3.301840 4.557866 2.409303 2.643020 4.091695 4.161341 4.628524 7.140126 2.204580 2.879629 3.521451 1.100566 3.636811 2.724128 4.018848 4.672070 4.508329 5.607010 5.475889 5.959542 7.862105 2.538812 3.864447 1.778046 1.781117 0.000000 2.695168 4.019187 3.622566 4.410734 3.672686 3.645013 1.018190 1.624430 7.861858 2.460541 1.982415 2.495374 3.988608 2.834013 3.223253 3.789080 4.992561 4.214538 6.218226 5.612204 6.480014 8.496839 2.536084 2.989715 4.575969 4.439777 4.484392 0.000000 3.441549 4.941991 5.330411 6.193000 5.570535 5.962653 3.405959 0.987246 6.286446 3.315500 3.788636 2.062016 4.579913 4.213097 5.260829 2.660268 3.575093 3.202469 4.647669 4.368348 4.978179 7.038289 3.514998 2.420376 4.743574 4.845445 5.475541 2.422368 0.000000 4.596161 4.546979 6.334937 6.393507 6.570210 7.438289 5.725970 3.906276 4.544692 3.847261 5.004478 2.756628 3.723238 4.970246 6.246781 2.182064 1.097046 3.435111 2.165223 3.923303 3.433657 5.856091 4.527194 2.356679 3.447957 3.374724 4.797052 5.170698 3.830079 0.000000 5.523152 5.970865 6.720612 6.066682 4.693468 6.205441 4.336092 2.797402 4.656823 3.099086 4.338301 2.757875 3.868185 5.515229 5.196208 2.176341 3.433190 1.096044 3.918634 2.169309 3.435370 4.959431 2.471044 3.816117 3.443466 4.676445 4.522255 3.732767 3.174988 4.343367 0.000000 7.059345 6.919917 8.756597 8.374714 8.225733 9.510448 7.789081 5.715648 2.558922 5.723789 7.136427 4.737115 5.385690 7.368441 8.232569 3.458496 2.187747 3.916323 1.093842 3.439720 2.166881 4.023205 6.066741 4.715750 4.639317 5.258567 6.340037 7.157324 5.513201 2.515892 5.012191 0.000000 7.676467 7.908831 9.016307 8.103104 6.794685 8.553900 6.809135 5.007408 2.787241 5.229152 6.662805 4.722266 5.467842 7.724979 7.441148 3.446350 3.920058 2.169846 3.455894 1.093886 2.193992 2.590109 4.711804 5.576193 4.620088 6.158242 6.113612 6.177588 5.068430 5.017100 2.486853 4.349182 0.000000 9.595007 9.474704 10.894924 9.661918 8.537442 10.470871 8.967561 7.198855 2.133883 7.056502 8.595907 6.628609 6.848894 9.563562 9.248548 5.195631 5.122100 4.227248 4.092911 2.881263 2.776631 1.107032 6.646945 7.320299 5.807377 7.407175 7.402309 8.401720 7.232500 6.122002 4.755796 4.517566 2.393183 0.000000 10.518436 10.501242 12.038844 11.056620 10.094520 11.913050 10.223832 8.185375 2.048538 8.315046 9.861916 7.632715 8.108801 10.662476 10.673681 6.123661 5.713078 5.367715 4.428169 3.964556 3.326817 1.099420 8.046809 8.162578 7.078735 8.499679 8.782369 9.559984 8.028870 6.593065 6.054942 4.482652 3.684149 1.804529 0.000000 9.543352 9.826656 11.107507 10.326495 9.150234 10.878882 9.010560 6.925280 2.134549 7.395571 8.861644 6.643480 7.505553 9.763090 9.739837 5.208428 5.133638 4.234016 4.102579 2.882470 2.782991 1.107058 7.012882 7.300755 6.572688 8.019591 8.221312 8.284198 6.730628 6.134798 4.753606 4.525905 2.380750 1.810999 1.804317 0.000000 C13H14F6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.12771919999983 AuxInfo=1/0/N:13,22,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,8,7,9/E:(3,4)(5,6)(12,13)(14,15,16,17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:36FFFFFFOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8s10;s10;s1s2s3s11;s4s5s6s11;s12;s16;s16;s17;s18;s9s19s20;s9;s10;s12;s13;s13;s13;s7;s8;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5989244 0.1294492 0.1225056 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= 12880 NPrTT= 66934 LenC2= 10787 LenP2D= 34481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.42D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 237 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1326.64495083907 -1326.61500565962 0.029945179451 -1327.02249546344 -0.407489803826 -1327.05680229150 -0.034306828052 -1327.06172937731 -0.004927085813 -1327.06300022968 -0.001270852369 -1327.06304293082 -0.000042701141 -1327.06305074490 -0.000007814077 -1327.06303521360 0.000015531291 -1327.06303691367 -0.000001700063 -1327.06303622559 0.000000688073 -1327.06303750599 -0.000001280392 -1327.06303753657 -0.000000030579 -1327.06303753755 -0.000000000983 -1327.06303753765 -0.000000000102 -1327.06303753767 -0.000000000021 -1327.06303754 16 1.321200887439e+03 -7.208591739332e+03 2.519524413080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.17D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.09D+02 1.78D+00. 108 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.43D-01 5.87D-02. 108 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.76D-04 1.68D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.28D-08 1.66D-05. 16 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.35D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.51D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.630 9.566 128.268 -10.399 12.162 124.064 339.927 18.195 236.036 -32.937 45.821 233.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4135.200S Thu May 4 19:03:25 2017 -24.31588 -24.31580 -24.31287 -24.31234 -24.31167 -24.30812 -18.81147 -18.80678 -18.77379 -10.16262 -10.16163 -10.03155 -9.99195 -9.98665 -9.96656 -9.95143 -9.93223 -9.93040 -9.93035 -9.92860 -9.92377 -9.90086 -1.20457 -1.19837 -1.12569 -1.12458 -1.12078 -1.12027 -0.98761 -0.97792 -0.95395 -0.80241 -0.77311 -0.72981 -0.70365 -0.69908 -0.66142 -0.65448 -0.62958 -0.60072 -0.58343 -0.56970 -0.55084 -0.53988 -0.53582 -0.52636 -0.52145 -0.51167 -0.50352 -0.49290 -0.47541 -0.46856 -0.43937 -0.43736 -0.42947 -0.42167 -0.41393 -0.40594 -0.40403 -0.39900 -0.39813 -0.39462 -0.38963 -0.38400 -0.38066 -0.36957 -0.36827 -0.36379 -0.36333 -0.35827 -0.35554 -0.35325 -0.35246 -0.34899 -0.34484 -0.33430 -0.32966 -0.31787 -0.29844 -0.29762 -0.28983 -0.26559 -0.25074 -0.24870 -0.21313 -0.06339 -0.05664 -0.01391 0.00279 0.01789 0.02732 0.03056 0.03828 0.03955 0.05364 0.06644 0.07408 0.07597 0.08690 0.09260 0.10419 0.11112 0.12646 0.13086 0.13516 0.14191 0.14509 0.14779 0.15279 0.15399 0.16327 0.16774 0.17918 0.18016 0.18948 0.19124 0.20350 0.21560 0.21647 0.22056 0.23183 0.25346 0.26019 0.26323 0.27113 0.27337 0.27905 0.28515 0.29649 0.30345 0.32007 0.32420 0.32831 0.33166 0.34464 0.34803 0.35706 0.36170 0.37415 0.37751 0.38440 0.39874 0.40098 0.41287 0.41487 0.41752 0.42771 0.44216 0.46017 0.47214 0.48011 0.49055 0.50057 0.51351 0.52482 0.55797 0.56177 0.58187 0.60052 0.60471 0.62704 0.64239 0.66003 0.67701 0.69506 0.71291 0.73858 0.75430 0.75809 0.76402 0.77202 0.77968 0.79532 0.80878 0.81323 0.83403 0.83891 0.85003 0.87480 0.89408 0.89896 0.90312 0.91252 0.94434 0.95694 0.96273 0.97696 0.98725 0.99850 1.00191 1.00866 1.02964 1.03387 1.04303 1.04515 1.05481 1.07788 1.09384 1.10569 1.10693 1.11777 1.13895 1.14680 1.15234 1.16833 1.17922 1.19032 1.20506 1.21702 1.25366 1.26621 1.28347 1.32489 1.34516 1.41345 1.43663 1.47397 1.70246 1.77156 1.78672 1.86817 1.87412 1.90392 1.93830 2.13197 2.20256 22.22872 22.32243 22.36859 22.49060 22.49664 22.52993 22.55637 22.59374 22.62772 22.65117 22.66494 22.70585 22.76537 41.47501 41.54129 41.57039 52.92272 52.93044 52.94893 52.96663 53.02335 53.06709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F F F F F F O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.158087 -0.156048 -0.128082 -0.156035 -0.153543 -0.119097 -0.413252 -0.537293 -0.259830 -0.192890 0.024905 -0.242981 -0.740903 0.363727 0.362865 0.486063 -0.430332 -0.372690 -0.348892 -0.359266 0.319286 -0.537268 0.280844 0.261577 0.242574 0.236827 0.254039 0.397340 0.379098 0.241494 0.253862 0.256515 0.246060 0.225108 0.250696 0.223610 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 F F F F F F O O O C C C C C C C C C C C C C -0.158087 -0.156048 -0.128082 -0.156035 -0.153543 -0.119097 -0.015912 -0.158195 -0.259830 0.087953 0.024905 0.018597 -0.007463 0.363727 0.362865 0.486063 -0.188838 -0.118828 -0.092377 -0.113206 0.319286 0.162146 0.00000 3.25772549e+00 -7.54105873e-02 3.35062658e-01 2.16629875e+02 9.56611940e+00 1.28268404e+02 -1.03989638e+01 1.21624340e+01 1.24064312e+02 -11.6485 -2.3145 -0.0005 -0.0005 0.0002 4.0543 26.9611 32.6385 37.9126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5826 32.5819 37.8932 54.3265 77.0836 84.0165 105.1230 130.0860 145.2452 157.1228 163.9603 200.3531 210.8327 216.7778 240.8135 245.4500 261.6043 273.6492 291.0675 298.4471 303.9668 311.7061 325.3540 353.8197 406.2150 414.3105 422.9985 433.4983 452.0014 463.0798 482.5011 490.7982 506.9852 524.2549 559.9167 578.1765 610.6270 625.7709 632.0674 665.7149 738.9323 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