Gaussian 09 GINC-KIMIK2035 CBGUSER 000269419 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21904.inp" -scrdir="/scratch/" chk=000269419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269419 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 2 3 4 5 3 6 7 8 9 12 13 14 15 16 17 18 19 20 21 22 23 10 24 11 25 11 26 27 1.5364 1.547 1.513 1.513 1.547 1.513 1.513 1.5004 1.5004 1.0974 1.0968 1.0977 1.0977 1.0968 1.0974 1.0974 1.0968 1.0977 1.0968 1.0974 1.0977 1.3544 1.072 1.3544 1.072 1.4749 1.0734 1.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 1 1 1 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 10 3 3 11 8 8 11 9 9 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 11 26 26 10 27 27 119.8912 119.8905 118.3162 118.3209 111.5076 119.8896 119.8898 118.3207 118.3194 111.5064 122.531 122.5308 122.5358 122.5345 103.4309 112.7109 111.0084 110.6795 107.1298 107.1919 107.8947 110.6809 111.0065 112.7122 107.8949 107.1904 107.1302 112.7118 111.0054 110.6812 107.131 107.1901 107.8958 111.006 112.7103 110.6811 107.131 107.8958 107.1911 109.3138 122.3883 128.298 109.3135 122.3883 128.2982 108.9709 128.2192 122.81 108.971 128.2192 122.8099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 6 6 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 1 1 2 2 9 9 1 1 2 2 8 8 3 3 24 24 3 3 25 25 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 7 6 7 8 9 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 10 24 11 25 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 27 -144.9009 -0.0056 0.0013 144.8965 1.2901 138.4784 -138.4796 -1.2914 -28.1477 92.0351 -148.1782 41.92 162.1027 -78.1105 -175.7495 -55.5668 64.2199 148.2506 -91.9627 28.22 78.1812 -162.0321 -41.8493 -64.1473 55.6394 175.8221 138.4876 1.2855 -1.2843 -138.4864 -28.2362 91.9466 -148.2663 41.836 162.0187 -78.1941 -175.8319 -55.6491 64.138 -91.9681 28.2141 148.2444 -162.0398 -41.8576 78.1727 55.6275 175.8097 -64.16 143.9027 -36.096 -143.927 36.0743 -0.0058 179.9955 -143.9028 36.0964 143.9276 -36.0732 0.0058 -179.995 0.0038 -179.9969 -179.9975 0.0017 -0.0038 179.9967 179.9971 -0.0024 0.0 179.9995 -179.9993 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4744 LenP2D= 16916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.66D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00594 0.00594 0.00595 0.00959 0.01316 0.01567 0.01823 0.01847 0.01956 0.02093 0.02335 0.02413 0.02494 0.04198 0.04603 0.05422 0.05422 0.05423 0.05423 0.05841 0.05842 0.05842 0.05896 0.08356 0.08730 0.13902 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16251 0.16774 0.16896 0.17448 0.18920 0.19340 0.21924 0.22000 0.24190 0.29110 0.30485 0.31052 0.31052 0.31053 0.31502 0.32242 0.33913 0.33939 0.33939 0.33939 0.33967 0.33967 0.33968 0.34041 0.34041 0.34041 0.34267 0.34522 0.35980 0.36808 0.36977 0.36984 0.37871 0.49393 0.53174 RFO step: Lambda=-7.27835156D-08. 1 2 0.00046050 0.00000021 0.00000026 0.00000017 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 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 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 2.88980 3.01485 2.89330 2.89335 3.01487 2.89330 2.89335 2.81955 2.81954 2.08009 2.09294 2.08930 2.08935 2.09295 2.08017 2.08009 2.09294 2.08930 2.09295 2.08016 2.08935 2.60820 2.06298 2.60820 2.06298 2.78272 2.06512 2.06512 2.10769 2.10754 2.05271 2.05278 1.93165 2.10768 2.10756 2.05271 2.05277 1.93165 2.13591 2.13556 2.13547 2.13589 1.82959 1.98571 1.91725 1.91976 1.87963 1.87572 1.88245 1.91982 1.91710 1.98589 1.88243 1.87581 1.87946 1.98570 1.91726 1.91975 1.87964 1.87571 1.88245 1.91710 1.98588 1.91982 1.87946 1.88244 1.87581 1.89769 2.18514 2.20035 1.89769 2.18515 2.20034 1.89990 2.20156 2.18173 1.89990 2.20155 2.18173 -2.55414 -0.00011 -0.00014 2.55389 -0.02820 2.40667 -2.40757 0.02731 -0.54753 1.56093 -2.65277 0.69956 2.80802 -1.40568 3.12831 -1.04641 1.02307 2.65131 -1.56247 0.54578 1.40424 -2.80954 -0.70129 -1.02448 1.04492 -3.13001 2.40662 -0.02806 0.02727 -2.40742 -0.54780 1.56068 -2.65302 0.69927 2.80775 -1.40595 3.12801 -1.04669 1.02279 -1.56263 0.54562 2.65115 -2.80968 -0.70143 1.40409 1.04479 -3.13014 -1.02462 2.53814 -0.60377 -2.53834 0.60294 -0.00010 3.14117 -2.53825 0.60289 2.53820 -0.60385 0.00014 3.14128 0.00002 3.14144 -3.14125 0.00017 -0.00013 3.14135 -3.14126 0.00022 0.00007 -3.14142 -3.14135 0.00035 -0.00001 -0.00004 0.00005 0.00005 -0.00003 0.00005 0.00005 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 0.00001 0.00006 0.00001 0.00006 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00015 -0.00010 0.00004 0.00004 -0.00010 0.00004 0.00004 0.00003 0.00003 0.00004 0.00009 0.00010 0.00010 0.00008 0.00004 0.00004 0.00009 0.00010 0.00008 0.00004 0.00010 -0.00001 0.00012 -0.00001 0.00012 0.00002 0.00014 0.00014 0.00000 0.00000 0.00008 0.00007 -0.00006 0.00000 0.00000 0.00007 0.00007 -0.00006 0.00003 0.00002 0.00001 0.00001 -0.00008 0.00004 -0.00008 -0.00002 0.00007 0.00000 -0.00001 -0.00002 -0.00009 0.00004 -0.00001 0.00001 0.00007 0.00004 -0.00009 -0.00002 0.00007 0.00000 -0.00001 -0.00009 0.00004 -0.00002 0.00007 -0.00001 0.00001 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 0.00014 0.00001 0.00000 -0.00012 0.00008 0.00000 -0.00001 -0.00009 -0.00063 -0.00057 -0.00064 -0.00065 -0.00059 -0.00067 -0.00052 -0.00046 -0.00054 0.00049 0.00041 0.00047 0.00052 0.00044 0.00049 0.00038 0.00031 0.00036 -0.00004 0.00010 -0.00012 0.00002 -0.00060 -0.00054 -0.00061 -0.00062 -0.00056 -0.00064 -0.00050 -0.00044 -0.00052 0.00042 0.00047 0.00050 0.00045 0.00050 0.00053 0.00032 0.00038 0.00040 -0.00012 -0.00007 0.00002 0.00006 -0.00008 -0.00003 0.00009 0.00007 -0.00004 -0.00007 0.00005 0.00003 0.00007 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00017 -0.00009 0.00012 0.00011 -0.00006 0.00012 0.00012 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00011 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00002 0.00007 0.00005 -0.00003 -0.00007 -0.00008 0.00003 0.00003 0.00007 0.00000 -0.00006 -0.00005 0.00009 0.00004 -0.00002 -0.00004 -0.00007 -0.00001 -0.00002 0.00006 0.00008 -0.00001 -0.00005 -0.00005 0.00008 0.00004 -0.00002 -0.00006 0.00000 -0.00005 0.00008 -0.00002 0.00005 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00017 0.00000 0.00004 -0.00013 0.00007 -0.00004 0.00002 -0.00009 -0.00051 -0.00044 -0.00052 -0.00046 -0.00039 -0.00047 -0.00040 -0.00033 -0.00041 0.00014 0.00005 0.00010 0.00010 0.00002 0.00007 0.00003 -0.00005 0.00000 0.00017 -0.00007 0.00008 -0.00017 -0.00044 -0.00037 -0.00045 -0.00041 -0.00034 -0.00042 -0.00029 -0.00022 -0.00030 0.00008 0.00014 0.00017 0.00006 0.00011 0.00014 -0.00007 -0.00002 0.00002 0.00042 0.00005 0.00035 -0.00002 0.00055 0.00018 -0.00025 -0.00012 -0.00018 -0.00005 -0.00038 -0.00025 -0.00051 -0.00025 -0.00014 0.00013 0.00009 0.00012 -0.00005 -0.00001 0.00027 0.00024 0.00001 -0.00003 -0.00003 -0.00019 0.00015 0.00015 -0.00016 0.00015 0.00015 0.00008 0.00008 0.00002 0.00008 0.00009 0.00009 0.00008 0.00002 0.00002 0.00008 0.00009 0.00008 0.00002 0.00009 0.00000 0.00016 0.00000 0.00016 0.00013 0.00013 0.00013 -0.00001 -0.00002 0.00012 0.00010 -0.00008 -0.00003 -0.00002 0.00014 0.00011 -0.00008 -0.00004 -0.00006 0.00004 0.00004 -0.00001 0.00004 -0.00014 -0.00006 0.00016 0.00004 -0.00003 -0.00006 -0.00015 0.00003 -0.00003 0.00006 0.00015 0.00004 -0.00013 -0.00007 0.00015 0.00005 -0.00003 -0.00014 0.00004 -0.00006 0.00015 -0.00003 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00001 0.00004 -0.00025 0.00015 -0.00004 0.00002 -0.00017 -0.00114 -0.00100 -0.00117 -0.00111 -0.00098 -0.00114 -0.00092 -0.00079 -0.00095 0.00063 0.00047 0.00057 0.00062 0.00046 0.00056 0.00042 0.00025 0.00036 0.00013 0.00003 -0.00005 -0.00015 -0.00103 -0.00091 -0.00107 -0.00102 -0.00090 -0.00106 -0.00078 -0.00066 -0.00082 0.00050 0.00061 0.00067 0.00050 0.00061 0.00067 0.00025 0.00036 0.00042 0.00030 -0.00003 0.00037 0.00004 0.00048 0.00015 -0.00016 -0.00005 -0.00022 -0.00011 -0.00033 -0.00022 -0.00044 -0.00022 -0.00012 0.00011 0.00008 0.00010 -0.00004 -0.00001 0.00023 0.00021 0.00001 -0.00002 2.88977 3.01466 2.89345 2.89350 3.01471 2.89345 2.89350 2.81963 2.81962 2.08011 2.09302 2.08939 2.08944 2.09303 2.08018 2.08010 2.09302 2.08939 2.09303 2.08018 2.08943 2.60820 2.06314 2.60819 2.06314 2.78284 2.06525 2.06525 2.10768 2.10752 2.05283 2.05287 1.93156 2.10766 2.10754 2.05285 2.05288 1.93156 2.13587 2.13550 2.13550 2.13593 1.82958 1.98574 1.91711 1.91969 1.87980 1.87576 1.88242 1.91977 1.91695 1.98592 1.88240 1.87587 1.87961 1.98574 1.91713 1.91968 1.87980 1.87575 1.88242 1.91696 1.98592 1.91976 1.87961 1.88241 1.87587 1.89770 2.18515 2.20033 1.89770 2.18516 2.20032 1.89989 2.20156 2.18173 1.89990 2.20155 2.18173 -2.55384 -0.00010 -0.00010 2.55364 -0.02804 2.40664 -2.40755 0.02713 -0.54867 1.55993 -2.65394 0.69845 2.80704 -1.40682 3.12739 -1.04719 1.02212 2.65194 -1.56200 0.54635 1.40486 -2.80908 -0.70073 -1.02407 1.04517 -3.12966 2.40676 -0.02804 0.02722 -2.40757 -0.54883 1.55977 -2.65409 0.69825 2.80686 -1.40701 3.12723 -1.04735 1.02197 -1.56212 0.54624 2.65182 -2.80918 -0.70082 1.40476 1.04504 -3.12978 -1.02420 2.53844 -0.60380 -2.53797 0.60298 0.00037 3.14132 -2.53841 0.60284 2.53797 -0.60397 -0.00019 3.14106 -0.00042 3.14123 -3.14136 0.00029 -0.00006 3.14145 -3.14130 0.00021 0.00030 -3.14121 -3.14134 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000016 0.001889 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.186270e-08 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 2 3 4 5 3 6 7 8 9 12 13 14 15 16 17 18 19 20 21 22 23 10 24 11 25 11 26 27 1.5292 1.5954 1.5311 1.5311 1.5954 1.5311 1.5311 1.492 1.492 1.1007 1.1075 1.1056 1.1056 1.1075 1.1008 1.1007 1.1075 1.1056 1.1075 1.1008 1.1056 1.3802 1.0917 1.3802 1.0917 1.4726 1.0928 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 3 3 4 1 1 3 3 6 1 1 2 2 8 1 1 1 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 10 3 3 11 8 8 11 9 9 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 4 5 5 6 7 6 7 7 8 9 8 9 9 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 11 26 26 10 27 27 120.7619 120.7533 117.6119 117.6155 110.6751 120.7614 120.7545 117.6118 117.6149 110.6753 122.3784 122.3584 122.3533 122.3774 104.828 113.7726 109.8505 109.9939 107.6951 107.4706 107.8567 109.9978 109.8416 113.783 107.8555 107.4759 107.6851 113.7725 109.8508 109.9936 107.6957 107.4702 107.8566 109.8417 113.7825 109.9976 107.6853 107.8559 107.4759 108.7298 125.1994 126.0708 108.7297 125.2 126.0703 108.8562 126.1399 125.0039 108.8564 126.1397 125.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 6 6 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 1 1 2 2 9 9 1 1 2 2 8 8 3 3 24 24 3 3 25 25 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 7 6 7 8 9 8 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 10 24 11 25 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 -146.3414 -0.0062 -0.0081 146.3271 -1.6156 137.8923 -137.9434 1.5645 -31.3714 89.4348 -151.9926 40.0816 160.8878 -80.5396 179.239 -59.9548 58.6178 151.9088 -89.523 31.2709 80.4572 -160.9747 -40.1807 -58.6986 59.8696 -179.3365 137.8894 -1.608 1.5623 -137.9351 -31.3866 89.4204 -152.007 40.0654 160.8724 -80.555 179.2218 -59.9712 58.6014 -89.532 31.262 151.8995 -160.9829 -40.189 80.4485 59.8621 -179.344 -58.7065 145.4246 -34.5937 -145.436 34.5457 -0.0058 179.9759 -145.4309 34.5429 145.428 -34.5982 0.0083 179.9821 0.0014 179.9914 -179.9801 0.0099 -0.0077 179.9862 -179.9812 0.0127 0.004 -179.9899 -179.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536357 0.000000 1.547015 1.546974 0.000000 1.512991 2.639390 2.627333 0.000000 1.512985 2.639375 2.627393 2.501354 0.000000 2.639365 1.512988 2.627357 3.940145 3.044310 0.000000 2.639370 1.512989 2.627340 3.044336 3.940117 2.501336 0.000000 2.672240 2.672266 1.500400 3.072399 3.915609 3.915662 3.072538 0.000000 2.672245 2.672256 1.500408 3.915562 3.072505 3.072543 3.915636 2.355464 0.000000 3.709300 3.709412 2.330196 4.262828 4.675648 4.675848 4.263125 1.354397 2.303994 0.000000 3.709301 3.709407 2.330198 4.675570 4.262934 4.263139 4.675823 2.303993 1.354396 1.474867 0.000000 2.185320 2.779166 2.821248 1.097439 3.472103 4.230516 2.654467 2.818112 4.261465 4.116256 4.831329 0.000000 2.163762 3.171446 3.539285 1.096774 2.730537 4.255437 3.443202 4.130343 4.790443 5.342241 5.676854 1.765310 0.000000 2.160338 3.501783 3.045225 1.097693 2.794155 4.780976 4.031814 3.260683 4.104800 4.245657 4.681727 1.766756 1.774175 0.000000 2.160351 3.502045 3.045869 2.793584 1.097693 4.032227 4.781016 4.105334 3.261827 4.682555 4.246796 3.816891 3.120974 2.638883 0.000000 2.163736 3.170866 3.539161 2.731058 1.096777 3.442200 4.254907 4.790519 4.130201 5.676969 5.342251 3.736774 2.500383 3.122718 1.774180 0.000000 2.185327 2.779457 2.820953 3.472147 1.097433 2.655036 4.230906 4.261065 2.817484 4.830722 4.115532 4.338166 3.736752 3.817060 1.766735 1.765313 0.000000 2.779497 2.185324 2.820842 4.231001 2.655147 1.097433 3.472135 4.260986 2.817341 4.830685 4.115479 4.743867 4.547840 4.905324 3.551872 3.135501 1.920025 0.000000 3.170719 2.163723 3.539083 4.254839 3.441984 1.096775 2.731092 4.790566 4.130176 5.677160 5.342415 4.546789 4.299713 5.199825 4.520846 3.496713 3.135103 1.765321 0.000000 3.502096 2.160355 3.045942 4.781048 4.032316 1.097691 2.793491 4.105519 3.262095 4.683033 4.247340 4.904839 5.200385 5.604552 4.945057 4.521095 3.551923 1.766729 1.774187 0.000000 3.170892 2.163730 3.539120 3.442339 4.254932 2.730938 1.096773 4.130243 4.790530 5.342428 5.677121 3.134557 3.498220 4.520995 5.199837 4.299221 4.547467 3.737064 2.500875 3.121544 0.000000 2.779392 2.185312 2.820917 2.654950 4.230833 3.472119 1.097440 2.817544 4.261093 4.115708 4.830863 1.919335 3.136200 3.551125 4.905109 4.547373 4.744023 4.338202 3.737069 3.816600 1.765325 0.000000 3.502019 2.160354 3.045751 4.032192 4.781018 2.793667 1.097690 3.261786 4.105345 4.247022 4.682782 3.551320 4.522007 4.944303 5.604713 5.199821 4.905197 3.816654 3.122070 2.638254 1.774185 1.766746 0.000000 3.010048 3.010026 2.263482 2.923769 4.416014 4.415999 2.923816 1.071959 3.385652 2.187022 3.352739 2.311246 3.925395 3.160506 4.642031 5.133841 4.932949 4.932863 5.133838 4.642058 3.925078 2.310601 3.161558 0.000000 3.010054 3.010003 2.263488 4.415994 2.923887 2.923798 4.415963 3.385649 1.071958 3.352739 2.187023 4.933218 5.133714 4.641785 3.161775 3.925108 2.310614 2.310371 3.924943 3.161873 5.133768 4.932919 4.641948 4.378558 0.000000 4.709516 4.709657 3.380522 5.084367 5.696542 5.696796 5.084736 2.187534 3.316505 1.073365 2.245648 4.814017 6.176992 4.963746 5.622370 6.689754 5.883160 5.883149 6.690018 5.622936 6.177258 4.813447 4.965318 2.682805 4.329947 0.000000 4.709519 4.709651 3.380526 5.696465 5.084483 5.084749 5.696769 3.316506 2.187534 2.245648 1.073366 5.883802 6.689572 5.621572 4.964994 6.177016 4.813217 4.813190 6.177244 4.965664 6.689958 5.883339 5.622691 4.329947 2.682808 2.638081 0.000000 1.5179495 0.9375672 0.9361526 -9.88166 -9.88165 -9.88095 -9.88080 -9.87984 -9.87984 -0.81529 -0.74995 -0.68471 -0.64353 -0.63639 -0.61948 -0.60842 -0.55902 -0.47377 -0.46376 -0.45851 -0.44389 -0.41395 -0.39245 -0.38446 -0.37021 -0.34888 -0.34535 -0.34408 -0.34302 -0.33843 -0.32593 -0.32354 -0.30666 -0.30322 -0.28705 -0.28413 -0.22418 -0.21812 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-0.00068 -1.37349 0.96630 0.38998 0.68181 -0.00423 -0.05817 0.19022 -0.52638 -0.67623 -0.00075 0.54008 0.59497 -1.14561 -0.00940 0.00011 -0.98449 0.03597 -0.00324 2.52198 -0.00030 0.00767 -2.15443 1.25115 0.00282 -0.00278 0.75068 1.58746 2.80373 -0.00052 -0.06503 0.09460 0.00001 0.06551 -0.00555 -0.00002 -0.01968 -0.00003 0.02307 0.07462 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17428 0.81410 0.73625 0.40752 0.84962 0.89527 0.85672 0.05895 -0.02077 -0.04329 1.17428 0.81410 0.73625 0.40752 0.84975 0.89527 0.85661 0.05919 -0.02072 -0.04348 1.17424 0.81399 0.72901 0.55781 0.84952 0.89154 0.89769 -0.07940 -0.06382 0.14702 1.17420 0.81425 0.72642 0.70335 0.92342 0.89018 0.91705 0.21773 0.16205 0.20142 1.17420 0.81425 0.72642 0.70334 0.92339 0.89110 0.91615 0.21768 0.16315 0.20036 1.17420 0.81425 0.72642 0.70333 0.92342 0.89020 0.91703 0.21769 0.16207 0.20141 1.17420 0.81425 0.72641 0.70333 0.92344 0.89108 0.91612 0.21772 0.16313 0.20035 1.17437 0.81407 0.75506 0.50962 0.91365 0.92119 0.78247 -0.00251 0.18530 0.23642 1.17437 0.81407 0.75506 0.50961 0.91368 0.92115 0.78247 -0.00242 0.18530 0.23642 1.17441 0.81414 0.75521 0.52182 0.94787 0.89738 0.77098 0.11975 0.05591 0.26713 1.17441 0.81414 0.75521 0.52181 0.94785 0.89739 0.77099 0.11967 0.05598 0.26714 0.51718 0.27801 0.51364 0.27223 0.51208 0.26282 0.51208 0.26284 0.51363 0.27223 0.51718 0.27800 0.51718 0.27800 0.51363 0.27223 0.51208 0.26284 0.51363 0.27222 0.51718 0.27801 0.51208 0.26283 0.52517 0.24285 0.52517 0.24285 0.52380 0.23440 0.52380 0.23440 1.5174 0.0003 0.0010 1.5174 -65.9890 -65.0308 -69.6174 -0.0006 0.0033 0.0412 0.8900 1.8483 -2.7383 -0.0006 0.0033 0.0412 -29.6642 0.0025 0.0167 -9.1123 0.0000 -0.0230 0.6185 0.0043 -0.0015 -0.0867 -1044.1834 -560.9010 -561.3571 -0.0478 -0.1192 -0.0568 0.4396 -0.2542 -0.4295 -280.6108 -298.5144 -203.1637 0.1616 -0.0589 -0.0215 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 0 132.1177 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529216 0.000000 1.595389 1.595399 0.000000 1.531068 2.660399 2.674635 0.000000 1.531097 2.660311 2.674711 2.518683 0.000000 2.660393 1.531068 2.674642 3.990599 3.095219 0.000000 2.660325 1.531095 2.674708 3.095255 3.990443 2.518684 0.000000 2.705712 2.705395 1.492039 3.105730 3.949985 3.949417 3.105245 0.000000 2.705451 2.705706 1.492038 3.949471 3.105365 3.105711 3.949930 2.364698 0.000000 3.769055 3.768920 2.335302 4.318396 4.728533 4.728157 4.318272 1.380198 2.321011 0.000000 3.768925 3.769070 2.335300 4.728137 4.318331 4.318438 4.728498 2.321009 1.380198 1.472551 0.000000 2.216868 2.842847 2.863742 1.100736 3.504225 4.323218 2.760779 2.827314 4.287532 4.140462 4.859311 0.000000 2.173113 3.165008 3.587632 1.107537 2.763027 4.283925 3.455861 4.161830 4.830498 5.402602 5.738664 1.783076 0.000000 2.173505 3.529843 3.099975 1.105611 2.753609 4.820758 4.108488 3.342077 4.139432 4.341165 4.749760 1.778964 1.788846 0.000000 2.173600 3.529583 3.099453 2.754338 1.105636 4.107993 4.820738 4.139773 3.340226 4.749555 4.339782 3.776947 3.103339 2.525910 0.000000 2.173029 3.165465 3.587816 2.762206 1.107541 3.457069 4.284053 4.830743 4.161894 5.738875 5.402682 3.788640 2.543158 3.101103 1.788856 0.000000 2.217051 2.842473 2.864587 3.504340 1.100776 2.759902 4.322661 4.288815 2.828406 4.860917 4.141953 4.394491 3.788985 3.776861 1.779077 1.782997 0.000000 2.842899 2.216865 2.863653 4.323292 2.760873 1.100734 3.504219 4.287390 2.827154 4.859181 4.140330 4.857981 4.640216 4.973657 3.692650 3.218650 2.070316 0.000000 3.164898 2.173119 3.587608 4.283844 3.455612 1.107538 2.763168 4.830457 4.161766 5.738689 5.402619 4.640066 4.296555 5.209360 4.550805 3.463293 3.215425 1.783080 0.000000 3.529882 2.173502 3.100103 4.820760 4.108536 1.105611 2.753475 4.139456 3.342227 4.749939 4.341417 4.973575 5.209429 5.653697 5.057942 4.552407 3.692858 1.778958 1.788846 0.000000 3.165548 2.173029 3.587838 3.457222 4.284108 2.762147 1.107542 4.161815 4.830705 5.402642 5.738851 3.218599 3.463700 4.552528 5.210175 4.297323 4.639037 3.788662 2.543246 3.100803 0.000000 2.842449 2.217043 2.864617 2.759875 4.322624 3.504336 1.100775 2.828359 4.288815 4.141955 4.860933 2.070183 3.215594 3.692722 4.973402 4.638949 4.857456 4.394480 3.789061 3.776788 1.782999 0.000000 3.529559 2.173594 3.099374 4.107980 4.820723 2.754399 1.105635 3.339959 4.139609 4.339595 4.749409 3.692527 4.551031 5.057800 5.653306 5.210117 4.973428 3.776915 3.103647 2.525830 1.788861 1.779076 0.000000 3.080069 3.079393 2.301251 2.990030 4.488852 4.487799 2.988653 1.091684 3.422761 2.207037 3.379976 2.345721 3.985405 3.284520 4.693058 5.215608 5.006624 5.005174 5.215036 4.691571 3.984970 2.345911 3.280878 0.000000 3.079485 3.080081 2.301256 4.487892 2.988828 2.990013 4.488817 3.422763 1.091684 3.379976 2.207031 5.005317 5.215100 4.691639 3.281202 3.985091 2.346022 2.345567 3.985313 3.284671 5.215585 5.006633 4.692929 4.450262 0.000000 4.774740 4.774495 3.396848 5.132701 5.763104 5.762521 5.132357 2.208675 3.365281 1.092812 2.282291 4.815624 6.230856 5.062401 5.701385 6.764520 5.931996 5.930068 6.764248 5.701361 6.230748 4.817077 5.060292 2.667460 4.387259 0.000000 4.774501 4.774764 3.396846 5.762495 5.132420 5.132762 5.763076 3.365280 2.208673 2.282291 1.092812 5.930198 6.764203 5.701176 5.060487 6.230795 4.817077 4.815496 6.230888 5.062698 6.764498 5.932018 5.701252 4.387261 2.667448 2.726297 0.000000 1.4863603 0.9165944 0.9126778 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4744 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.810884067646 -427.911328319726 -0.100444252080 -428.089185862769 -0.177857543043 -428.086224761171 0.002961101598 -428.090592024035 -0.004367262864 -428.090733086754 -0.000141062719 -428.090738918003 -0.000005831249 -428.090966802216 -0.000227884213 -428.090967061559 -0.000000259343 -428.090967025123 0.000000036437 -428.090967115830 -0.000000090707 -428.090967123056 -0.000000007226 -428.090967123142 -0.000000000086 -428.090967123158 -0.000000000015 -428.090967123138 0.000000000020 -428.090967123 15 4.262710425087e+02 -2.255083283355e+03 7.694520850717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96983408e-01 1.21862750e-04 3.84218148e-04 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012718648 -0.000031711 0.000923782 0.012724047 0.000044135 -0.000897439 -0.032045132 -0.000014434 -0.000019789 -0.002633532 0.007097161 -0.000542091 -0.002641979 -0.007101651 -0.000675264 -0.002629843 -0.007097115 0.000535441 -0.002646540 0.007099041 0.000669611 0.020595463 -0.004627459 -0.000026858 0.020592549 0.004642220 0.000053035 -0.010182562 -0.013319730 -0.000128940 -0.010189580 0.013313999 0.000113841 -0.000412257 0.002812478 -0.001041536 0.006410873 -0.001280513 -0.001096771 -0.002479132 -0.000033385 -0.004912328 -0.002476360 0.000129780 -0.004908140 0.006412465 0.001293753 -0.001065830 -0.000393285 -0.002843968 -0.001092721 -0.000411852 -0.002814315 0.001034581 0.006411324 0.001276741 0.001102423 -0.002483078 0.000038112 0.004911075 0.006414288 -0.001289286 0.001075787 -0.000394941 0.002840356 0.001101192 -0.002485451 -0.000130453 0.004902985 0.001154882 0.014787507 0.000133186 0.001159016 -0.014787035 -0.000134753 -0.010046726 0.010096740 0.000084227 -0.010041305 -0.010100968 -0.000098704 0.032045132 0.007214812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.097129938791 -428.097152684515 -0.000022745724 -428.097152635723 0.000000048792 -428.097152708052 -0.000000072328 -428.097152713409 -0.000000005358 -428.097152714013 -0.000000000604 -428.097152714058 -0.000000000044 -428.097152714063 -0.000000000005 -428.097152714 8 4.257264210872e+02 -2.240772736860e+03 7.626419230748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 O O O O O O O O O O O O O O O O O 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 -9.926495 -9.926402 -9.909101 -9.887109 -9.887103 -9.887092 -9.887081 -9.882872 -9.882713 -9.881919 -9.881919 -0.804795 -0.744040 -0.682614 -0.637881 -0.631705 -0.614008 -0.607754 -0.557192 -0.468246 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1.345822 1.349713 1.459311 22.357444 22.477197 22.525116 22.583696 22.626198 22.640488 22.662892 22.667573 22.691294 22.713198 22.768619 15.960324 15.958250 15.956767 15.955049 15.955891 15.956366 15.957747 15.956833 15.955544 15.956022 15.955472 1.404467 1.470491 1.381471 1.316557 1.410884 1.578135 1.414005 1.488850 1.306392 1.128197 1.374055 1.184653 0.946270 1.111535 0.931625 1.160673 1.024494 1.143650 1.011126 1.210436 1.048366 1.129834 1.207780 1.314915 1.027742 1.391880 1.338946 1.411795 1.286122 1.183600 1.422863 1.406265 1.071650 1.245595 0.994174 1.488502 1.144228 1.249083 1.024204 0.916984 0.980547 1.299066 1.075319 1.127475 1.034190 1.073301 1.063461 1.059930 1.267101 1.211395 1.092662 1.140188 1.211346 1.595922 1.278740 1.553048 1.293256 1.289295 1.336197 1.233986 1.692633 1.233666 1.491300 1.187598 1.344112 1.783632 1.252688 2.017294 1.689121 1.251066 1.431460 2.139638 2.451839 1.367250 2.418808 2.370514 1.581600 1.658906 2.953933 2.265555 2.457404 1.869497 1.983925 1.493991 1.795750 1.985977 2.002067 2.824069 1.906111 2.381344 2.514762 1.850538 2.281226 2.444484 2.882499 2.828255 3.121488 3.023171 2.955738 3.087220 2.819133 3.146960 2.733373 2.677669 2.635388 2.755031 2.827031 2.879721 2.648253 2.622394 2.766815 2.653178 2.638788 2.688959 2.772775 2.735824 2.670009 2.659848 2.799206 2.870119 57.419575 57.416386 57.398217 57.406378 57.411327 57.401191 57.385224 57.398286 57.369872 57.381352 57.389463 4.257264210872D+02 PT879.800S 2018-02-28T11:01:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.271349 0.271231 0.082407 -0.730065 -0.730035 -0.730018 -0.730041 -0.289659 -0.289714 -0.324604 -0.324590 0.204817 0.214137 0.225104 0.225083 0.214140 0.204827 0.204822 0.214135 0.225077 0.214142 0.204810 0.225094 0.231983 0.231982 0.241792 0.241793 0.00000 -9.88709 -9.88708 -9.88287 -9.88271 -9.88192 -9.88192 -0.80480 -0.74404 -0.68261 -0.63788 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22.64049 22.66289 22.66757 22.69129 22.71320 22.76862 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.92649 -9.92640 -9.90910 -9.88711 -9.88710 -9.88709 -9.88708 -9.88287 -9.88271 -9.88192 -9.88192 -0.80480 -0.74404 -0.68261 -0.63788 -0.63170 -0.61401 -0.60775 -0.55719 -0.46825 -0.46019 -0.45611 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17436 0.81408 0.73615 0.44539 0.82345 0.88798 0.85815 0.08230 -0.02834 -0.05226 1.17436 0.81408 0.73615 0.44538 0.82356 0.88798 0.85804 0.08250 -0.02833 -0.05245 1.17430 0.81403 0.72927 0.54995 0.83276 0.89253 0.88830 -0.08191 -0.07408 0.15924 1.17424 0.81427 0.72555 0.71321 0.91748 0.88581 0.91037 0.20766 0.16571 0.20412 1.17424 0.81427 0.72554 0.71324 0.91746 0.88687 0.90931 0.20772 0.16693 0.20287 1.17424 0.81427 0.72555 0.71321 0.91749 0.88583 0.91035 0.20768 0.16572 0.20409 1.17424 0.81427 0.72554 0.71324 0.91750 0.88686 0.90928 0.20777 0.16692 0.20283 1.17440 0.81412 0.75254 0.52760 0.90362 0.91326 0.78412 0.00596 0.18412 0.24716 1.17440 0.81412 0.75254 0.52760 0.90364 0.91323 0.78412 0.00600 0.18410 0.24716 1.17444 0.81418 0.75441 0.52768 0.93327 0.89323 0.76909 0.11691 0.05458 0.27221 1.17444 0.81418 0.75441 0.52767 0.93326 0.89325 0.76909 0.11684 0.05464 0.27221 0.51486 0.27527 0.50911 0.28180 0.50900 0.26821 0.50899 0.26821 0.50911 0.28179 0.51485 0.27531 0.51486 0.27526 0.50911 0.28180 0.50900 0.26822 0.50911 0.28179 0.51485 0.27531 0.50899 0.26820 0.51646 0.26084 0.51646 0.26084 0.51540 0.25357 0.51540 0.25357 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.258735 0.258726 0.115612 -0.718430 -0.718451 -0.718424 -0.718454 -0.306882 -0.306915 -0.310004 -0.309990 0.209873 0.209098 0.222789 0.222805 0.209106 0.209848 0.209876 0.209097 0.222782 0.209104 0.209843 0.222808 0.222695 0.222698 0.231028 0.231029 0.00000 7.29649199e-01 1.60847678e-04 4.59403878e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8546 0.0004 0.0012 1.8546 -66.6300 -64.7350 -69.6157 -0.0006 0.0018 0.0481 0.3635 2.2586 -2.6221 -0.0006 0.0018 0.0481 -26.5739 0.0024 0.0151 -9.5762 0.0013 -0.0169 1.7906 0.0037 -0.0023 -0.1112 -1080.6047 -562.4024 -574.4960 -0.0486 -0.0951 -0.0613 0.5344 -0.2280 -0.4821 -285.3570 -309.0309 -208.0386 0.2179 -0.0495 -0.0217 0 -428.0971527 4.916E-9 2.934E-5 0.270286,1.6792133,-1.9494993,-0.0004263,0.001343,0.0357648 C01 [X(C11H16)] 0.7296492 0.0001608 0.0004594 @ -0.000056743 -0.000001219 0.000084277 -0.000055801 -0.000000849 -0.000081573 0.000088259 0.000001563 0.000014478 0.000008790 0.000058301 -0.000004988 0.000001393 -0.000063271 -0.000005840 0.000009679 -0.000057131 0.000004694 0.000003186 0.000063117 0.000004970 -0.000015606 -0.000040428 -0.000017945 -0.000015343 0.000040067 -0.000005316 0.000030856 0.000003229 0.000009234 0.000031018 -0.000003219 -0.000002613 -0.000013122 0.000001910 -0.000001432 0.000025732 -0.000020094 -0.000003611 -0.000009134 -0.000013453 -0.000029702 -0.000010938 0.000006734 -0.000024842 0.000025211 0.000017470 -0.000002377 -0.000008770 -0.000004369 0.000007046 -0.000012207 -0.000002314 0.000000757 0.000025904 0.000019550 0.000004399 -0.000009777 0.000013629 0.000029343 0.000025283 -0.000016704 0.000002657 -0.000008570 0.000004305 -0.000006417 -0.000010921 -0.000006981 0.000024922 0.000015767 0.000056989 -0.000002946 0.000015909 -0.000056905 0.000001514 -0.000040030 0.000030767 -0.000000227 -0.000040025 -0.000030696 0.000001536 132.1177 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269419 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22422.inp" -scrdir="/scratch/" chk=000269419-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 000269419 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000035 0.016508 0.006292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.347633e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.3072490222 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529217 0.000000 1.595390 1.595398 0.000000 1.531067 2.660399 2.674635 0.000000 1.531097 2.660311 2.674711 2.518682 0.000000 2.660393 1.531068 2.674641 3.990599 3.095218 0.000000 2.660325 1.531095 2.674708 3.095256 3.990442 2.518684 0.000000 2.705713 2.705395 1.492040 3.105730 3.949985 3.949417 3.105245 0.000000 2.705451 2.705707 1.492038 3.949471 3.105365 3.105711 3.949930 2.364699 0.000000 3.769055 3.768920 2.335302 4.318395 4.728533 4.728157 4.318272 1.380197 2.321011 0.000000 3.768925 3.769070 2.335300 4.728136 4.318331 4.318438 4.728498 2.321008 1.380198 1.472551 0.000000 2.216869 2.842847 2.863742 1.100737 3.504225 4.323218 2.760779 2.827313 4.287532 4.140461 4.859310 0.000000 2.173113 3.165008 3.587632 1.107537 2.763027 4.283924 3.455861 4.161830 4.830498 5.402601 5.738663 1.783076 0.000000 2.173505 3.529842 3.099975 1.105610 2.753609 4.820757 4.108487 3.342078 4.139432 4.341165 4.749760 1.778964 1.788845 0.000000 2.173599 3.529582 3.099453 2.754338 1.105636 4.107993 4.820738 4.139773 3.340225 4.749554 4.339781 3.776947 3.103338 2.525911 0.000000 2.173028 3.165464 3.587815 2.762206 1.107541 3.457068 4.284053 4.830743 4.161893 5.738874 5.402681 3.788640 2.543158 3.101103 1.788856 0.000000 2.217051 2.842473 2.864587 3.504339 1.100776 2.759902 4.322662 4.288816 2.828406 4.860917 4.141953 4.394492 3.788985 3.776861 1.779077 1.782997 0.000000 2.842899 2.216865 2.863652 4.323292 2.760873 1.100734 3.504220 4.287390 2.827153 4.859181 4.140330 4.857981 4.640216 4.973657 3.692650 3.218649 2.070316 0.000000 3.164899 2.173119 3.587608 4.283844 3.455613 1.107538 2.763168 4.830458 4.161767 5.738689 5.402619 4.640066 4.296555 5.209360 4.550805 3.463293 3.215426 1.783081 0.000000 3.529882 2.173502 3.100102 4.820760 4.108536 1.105611 2.753475 4.139456 3.342227 4.749939 4.341417 4.973575 5.209428 5.653697 5.057941 4.552406 3.692858 1.778958 1.788846 0.000000 3.165548 2.173029 3.587837 3.457223 4.284108 2.762147 1.107542 4.161816 4.830705 5.402642 5.738850 3.218599 3.463701 4.552528 5.210175 4.297323 4.639037 3.788662 2.543246 3.100802 0.000000 2.842449 2.217043 2.864617 2.759875 4.322624 3.504337 1.100775 2.828359 4.288815 4.141955 4.860933 2.070182 3.215594 3.692722 4.973401 4.638949 4.857457 4.394481 3.789061 3.776788 1.782999 0.000000 3.529560 2.173595 3.099374 4.107981 4.820723 2.754399 1.105636 3.339959 4.139609 4.339595 4.749409 3.692527 4.551032 5.057800 5.653306 5.210117 4.973428 3.776915 3.103647 2.525830 1.788861 1.779077 0.000000 3.080070 3.079394 2.301252 2.990031 4.488852 4.487799 2.988653 1.091684 3.422762 2.207036 3.379976 2.345721 3.985405 3.284521 4.693059 5.215608 5.006625 5.005174 5.215037 4.691571 3.984971 2.345911 3.280879 0.000000 3.079485 3.080081 2.301256 4.487891 2.988827 2.990013 4.488817 3.422764 1.091683 3.379976 2.207031 5.005317 5.215100 4.691639 3.281201 3.985090 2.346022 2.345567 3.985314 3.284671 5.215585 5.006633 4.692930 4.450262 0.000000 4.774740 4.774495 3.396848 5.132701 5.763104 5.762521 5.132358 2.208675 3.365282 1.092812 2.282290 4.815624 6.230855 5.062402 5.701384 6.764520 5.931996 5.930067 6.764248 5.701361 6.230748 4.817077 5.060292 2.667460 4.387258 0.000000 4.774501 4.774764 3.396846 5.762495 5.132421 5.132762 5.763076 3.365280 2.208674 2.282291 1.092813 5.930199 6.764203 5.701176 5.060487 6.230795 4.817077 4.815496 6.230889 5.062699 6.764498 5.932019 5.701252 4.387261 2.667449 2.726297 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:4,5,6,7,10,11,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3/rA:27CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4863603 0.9165945 0.9126779 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= 4851 NPrTT= 24150 LenC2= 4744 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.828707776704 -427.923494496971 -0.094786720267 -428.096419065765 -0.172924568794 -428.096061334799 0.000357730967 -428.096986270916 -0.000924936118 -428.097010652963 -0.000024382047 -428.097022916734 -0.000012263771 -428.097146598708 -0.000123681974 -428.097146869158 -0.000000270450 -428.097146835235 0.000000033923 -428.097146906392 -0.000000071157 -428.097146908784 -0.000000002392 -428.097146908936 -0.000000000153 -428.097146908959 -0.000000000023 -428.097146908955 0.000000000004 -428.097146909 15 4.257264457246e+02 -2.240772792901e+03 7.626419512448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.59D+02 1.23D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 5.47D+01 2.00D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 2.59D-01 8.43D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 5.52D-05 1.21D-03. 34 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 1.40D-08 1.70D-05. 4 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 1.36D-12 1.74D-07. 1 vectors produced by pass 6 Test12= 4.93D-15 1.19D-09 XBig12= 4.75D-16 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.699 0.000 107.718 0.002 -0.292 93.636 270.261 0.000 192.211 0.006 -0.977 145.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.800S 2018-02-28T11:05:54.000+01:00 -9.92649 -9.92640 -9.90910 -9.88711 -9.88710 -9.88709 -9.88708 -9.88287 -9.88271 -9.88192 -9.88192 -0.80479 -0.74404 -0.68261 -0.63788 -0.63170 -0.61401 -0.60775 -0.55719 -0.46825 -0.46019 -0.45611 -0.44081 -0.41074 -0.38807 -0.38260 -0.36797 -0.34744 -0.34450 -0.34129 -0.33996 -0.33711 -0.32433 -0.32286 -0.30753 -0.29953 -0.29145 -0.28777 -0.23208 -0.21067 -0.17282 -0.04661 0.04892 0.06523 0.08826 0.10289 0.10841 0.11592 0.11948 0.12571 0.13020 0.13850 0.14486 0.14829 0.15226 0.15708 0.16159 0.17420 0.19338 0.20155 0.20645 0.21247 0.21371 0.22439 0.22757 0.23180 0.23801 0.24201 0.24971 0.27421 0.27934 0.28412 0.29274 0.29644 0.31916 0.32518 0.34737 0.35200 0.36182 0.37777 0.38677 0.39060 0.39889 0.41310 0.41522 0.41993 0.43027 0.43786 0.44265 0.46828 0.49025 0.50410 0.50916 0.55299 0.55478 0.57753 0.58163 0.60228 0.64419 0.64456 0.64590 0.69113 0.72516 0.78404 0.80257 0.88026 0.89990 0.90146 0.93009 0.94844 0.97461 0.97799 0.99241 1.04945 1.05312 1.06258 1.09248 1.13086 1.13485 1.15477 1.16057 1.16122 1.18989 1.20923 1.22047 1.25541 1.27420 1.32288 1.34582 1.34971 1.45931 22.35744 22.47720 22.52512 22.58370 22.62620 22.64049 22.66289 22.66757 22.69130 22.71320 22.76862 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.258770 0.258763 0.115565 -0.718422 -0.718466 -0.718418 -0.718470 -0.306882 -0.306915 -0.310003 -0.309989 0.209869 0.209095 0.222790 0.222804 0.209106 0.209848 0.209872 0.209095 0.222782 0.209105 0.209843 0.222808 0.222697 0.222700 0.231028 0.231028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.258770 0.258763 0.115565 -0.076668 -0.076709 -0.076669 -0.076715 -0.084185 -0.084215 -0.078975 -0.078962 0.00000 7.29656825e-01 3.80326082e-06 -1.05496088e-05 1.42699248e+02 7.40512914e-06 1.07718041e+02 1.55559013e-03 -2.91739591e-01 9.36358059e+01 -11.8517 0.0007 0.0007 0.0009 5.3207 20.8579 98.0709 100.6164 130.5395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.8770 100.5748 130.5355 145.9205 174.0321 180.4146 193.7606 210.5940 292.3659 301.4651 323.4945 381.4161 413.3796 423.2272 441.1929 511.0503 562.8790 581.1445 646.8061 650.9027 710.1633 779.7672 811.6742 859.5706 895.9097 906.8718 917.6921 937.1084 957.4288 963.0776 983.1651 1001.7662 1015.7861 1067.3102 1086.1127 1105.0052 1114.1247 1148.6879 1159.5529 1170.5734 1226.0706 1254.9459 1313.2144 1365.5267 1379.3602 1391.1845 1393.1636 1400.5337 1415.2774 1452.3726 1457.6879 1466.4825 1467.8492 1477.9079 1479.5659 1480.4245 1499.9381 1501.4061 1556.7140 2975.2080 2977.1442 2977.8628 2982.6113 3055.9465 3057.7528 3060.3610 3063.1263 3098.6853 3102.9704 3110.3094 3112.8799 3159.8000 3171.2641 3189.5964 3204.4081 1.1964 2.7527 1.4500 1.9953 1.3153 2.4742 1.1322 1.6981 2.5663 1.8148 2.8706 2.4216 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