Gaussian 09 GINC-KIMIK2020 CBGUSER 000146306 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1783.inp" -scrdir="/scratch/" chk=000146306.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146306 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 3 9 10 4 5 7 16 4 6 17 18 19 8 20 21 8 22 23 9 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 34 1.4781 1.4705 1.4019 1.5236 1.5363 1.5329 1.0975 1.5268 1.5387 1.0957 1.0971 1.0975 1.5285 1.0983 1.0964 1.5295 1.0965 1.0983 1.5303 1.0965 1.0988 1.0936 1.0971 1.0983 1.094 1.4118 1.4116 1.3949 1.0869 1.3949 1.0874 1.3948 1.0862 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 9 4 4 4 5 5 7 1 1 1 4 4 6 2 2 2 3 3 18 2 2 2 8 8 20 3 3 3 8 8 22 2 2 2 9 9 24 5 5 5 6 6 26 1 1 1 7 7 28 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 5 7 16 7 16 16 4 6 17 6 17 17 3 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 119.1668 119.2659 118.7334 110.0829 108.1269 108.9012 114.1204 107.6765 107.8101 109.6635 111.6469 110.637 110.2985 106.8969 107.5709 108.9361 110.286 110.2312 110.2935 110.2187 106.8644 114.958 107.9106 110.1453 107.8314 109.48 106.1072 114.6063 110.608 107.9115 109.3209 107.7687 106.2437 115.1742 110.4071 107.6722 109.5324 107.709 105.8841 113.7437 109.7634 109.1694 109.7992 109.1494 104.8304 113.2343 109.8571 110.4766 107.3052 109.5428 106.1348 121.1494 121.1725 117.6781 121.1581 121.1621 117.6742 121.1605 120.699 118.123 120.0 120.0263 119.9735 120.0003 120.0195 119.9792 120.003 119.9964 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 9 9 9 10 10 10 3 3 3 10 10 10 3 3 9 9 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 6 6 6 17 17 17 1 1 1 4 4 4 17 17 17 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 12 12 1 1 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 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 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 6 17 4 6 17 7 28 29 7 28 29 11 12 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 9 24 25 9 24 25 9 24 25 2 18 19 2 18 19 2 18 19 8 22 23 8 22 23 8 22 23 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 28 29 1 28 29 1 28 29 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 48.7045 -73.8542 166.3751 -150.5857 86.8556 -32.9151 -36.6977 -156.6463 86.5938 162.4895 42.541 -74.219 -130.8042 49.1655 29.9893 -150.0411 -62.0432 59.1372 176.9029 63.2333 -175.5862 -57.8206 -179.8773 -58.6968 59.0688 51.856 -68.5007 176.0871 -69.9238 169.7195 54.3073 170.4445 50.0879 -65.3244 -52.1061 -176.7886 68.0596 70.7449 -53.9376 -169.0894 -169.6987 65.6188 -49.533 -61.2251 177.599 59.8365 62.1308 -59.045 -176.8076 178.7946 57.6187 -60.1438 70.5194 -53.6053 -169.4293 -51.6751 -175.7998 68.3761 -167.9187 67.9566 -47.8674 -40.7251 82.7283 -162.8876 79.6751 -156.8715 -42.4874 -165.3062 -41.8528 72.5313 40.534 -82.8999 162.7076 165.3399 41.906 -72.4865 -79.5966 156.9695 42.577 37.9753 159.3705 -85.829 163.1133 -75.4915 39.309 -82.1702 39.225 154.0255 179.9577 0.8415 -0.013 -179.1292 -179.9606 1.588 0.0101 -178.4413 0.0126 -179.8146 179.1585 -0.6686 -0.0068 -179.6573 178.4835 -1.167 -0.0088 179.9595 179.8185 -0.2133 0.0059 -179.9623 179.6565 -0.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7805 LenP2D= 26561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.84D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00552 0.00651 0.00790 0.01053 0.01263 0.01486 0.01912 0.01994 0.02034 0.02109 0.02143 0.02145 0.02158 0.02163 0.02172 0.02191 0.02596 0.03212 0.03957 0.04199 0.04357 0.04490 0.04684 0.04769 0.04820 0.04903 0.05027 0.05286 0.05459 0.05682 0.06090 0.06663 0.07248 0.07345 0.07746 0.08035 0.08347 0.08625 0.08739 0.08766 0.08918 0.09571 0.09770 0.11992 0.12326 0.15671 0.15887 0.15988 0.15999 0.16084 0.16116 0.16518 0.19130 0.20683 0.21720 0.22003 0.23738 0.24237 0.26446 0.26996 0.27383 0.27726 0.28408 0.28783 0.29197 0.30102 0.32883 0.33679 0.33820 0.33859 0.33889 0.33948 0.33974 0.33984 0.34020 0.34055 0.34074 0.34100 0.34250 0.34307 0.34405 0.35019 0.35222 0.35271 0.35322 0.35498 0.35598 0.40955 0.41776 0.44152 0.45499 0.46228 0.48169 0.48806 0.59394 RFO step: Lambda=-2.67124002D-08. 1 2 0.00014044 0.00000003 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.81849 2.80335 2.67088 2.91709 2.93793 2.92737 2.09521 2.91490 2.94465 2.08684 2.09212 2.09174 2.93428 2.09759 2.09447 2.92921 2.09104 2.09760 2.92789 2.09221 2.09377 2.08935 2.09274 2.09153 2.10404 2.70919 2.70910 2.66456 2.06453 2.66166 2.06557 2.66920 2.07255 2.67222 2.07244 2.06888 2.08416 2.08385 2.05198 1.92137 1.85712 1.91189 2.02060 1.87743 1.87345 1.93741 1.96541 1.87172 1.90921 1.87580 1.90152 1.90166 1.93805 1.92666 1.89558 1.92064 1.88103 1.99482 1.87718 1.91808 1.89516 1.91556 1.85754 1.95299 1.91773 1.88615 1.92077 1.91628 1.86765 2.01107 1.93581 1.86714 1.88414 1.89560 1.86443 1.96394 1.92180 1.90810 1.90585 1.91192 1.84866 2.00513 1.88972 1.92134 1.87034 1.91835 1.85181 2.11628 2.12958 2.03723 2.11659 2.10587 2.06072 2.11686 2.10781 2.05851 2.11667 2.07301 2.09349 2.11700 2.07277 2.09340 2.06144 2.11115 2.11054 0.73783 -1.40952 2.78209 -2.78704 1.34880 -0.74278 -0.51320 -2.60266 1.66335 3.00477 0.91530 -1.10187 -2.91385 0.24325 -0.14856 3.00854 -1.05728 1.02980 3.11492 1.14489 -3.05121 -0.96609 -3.11834 -1.03126 1.05386 0.90386 -1.20160 3.06632 -1.20269 2.97503 0.95976 2.98605 0.88059 -1.13468 -0.93155 -3.07849 1.17757 1.20934 -0.93761 -2.96473 -2.97724 1.15900 -0.86813 -1.05922 3.11072 1.05545 1.12017 -0.99308 -3.04834 -3.10098 1.06895 -0.98631 1.14994 -0.98925 -3.02138 -1.01309 3.13090 1.09878 -3.05899 1.08500 -0.94712 -0.79619 1.33434 -2.92471 1.29926 -2.85340 -0.82927 -2.95999 -0.82946 1.19467 0.84199 -1.29754 2.96835 2.97945 0.83992 -1.17738 -1.25233 2.89133 0.87403 0.61693 2.71711 -1.56119 2.79112 -1.39189 0.61300 -1.47662 0.62356 2.62845 -3.09255 0.05217 0.03432 -3.10414 3.09159 -0.04643 -0.03516 3.11000 -0.01249 3.13497 3.12605 -0.00967 0.01419 -3.13303 -3.13088 0.00509 -0.00992 -3.14058 3.12574 -0.00492 0.00908 3.13975 -3.12682 0.00385 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00006 -0.00007 -0.00010 0.00004 -0.00004 0.00009 2.81850 2.80339 2.67089 2.91711 2.93788 2.92736 2.09519 2.91487 2.94468 2.08684 2.09213 2.09175 2.93427 2.09761 2.09447 2.92915 2.09105 2.09760 2.92784 2.09222 2.09378 2.08936 2.09274 2.09157 2.10404 2.70918 2.70908 2.66459 2.06453 2.66168 2.06556 2.66918 2.07255 2.67223 2.07244 2.06888 2.08405 2.08391 2.05192 1.92136 1.85706 1.91191 2.02063 1.87744 1.87348 1.93741 1.96537 1.87180 1.90927 1.87567 1.90154 1.90168 1.93811 1.92665 1.89563 1.92058 1.88096 1.99481 1.87717 1.91810 1.89517 1.91556 1.85752 1.95301 1.91767 1.88616 1.92085 1.91627 1.86761 2.01109 1.93591 1.86715 1.88409 1.89558 1.86437 1.96396 1.92179 1.90809 1.90588 1.91194 1.84862 2.00517 1.88975 1.92127 1.87033 1.91837 1.85179 2.11624 2.12968 2.03716 2.11665 2.10593 2.06061 2.11691 2.10788 2.05839 2.11665 2.07298 2.09353 2.11699 2.07277 2.09341 2.06143 2.11117 2.11053 0.73795 -1.40945 2.78210 -2.78725 1.34854 -0.74310 -0.51331 -2.60281 1.66325 3.00495 0.91545 -1.10168 -2.91394 0.24357 -0.14899 3.00852 -1.05727 1.02993 3.11500 1.14490 -3.05110 -0.96603 -3.11833 -1.03114 1.05393 0.90394 -1.20152 3.06642 -1.20254 2.97518 0.95994 2.98614 0.88068 -1.13456 -0.93153 -3.07850 1.17758 1.20931 -0.93767 -2.96477 -2.97722 1.15898 -0.86812 -1.05934 3.11048 1.05530 1.12005 -0.99332 -3.04850 -3.10111 1.06870 -0.98648 1.15010 -0.98916 -3.02121 -1.01295 3.13097 1.09892 -3.05874 1.08518 -0.94687 -0.79627 1.33430 -2.92481 1.29916 -2.85346 -0.82939 -2.96010 -0.82954 1.19454 0.84193 -1.29761 2.96830 2.97938 0.83984 -1.17743 -1.25241 2.89124 0.87396 0.61700 2.71724 -1.56107 2.79130 -1.39165 0.61323 -1.47655 0.62369 2.62856 -3.09224 0.05233 0.03425 -3.10437 3.09127 -0.04677 -0.03509 3.11005 -0.01249 3.13500 3.12620 -0.00950 0.01421 -3.13307 -3.13084 0.00507 -0.00983 -3.14062 3.12580 -0.00499 0.00898 3.13978 -3.12686 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.000579 0.000140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.337767e-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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 3 9 10 4 5 7 16 4 6 17 18 19 8 20 21 8 22 23 9 24 25 26 27 28 29 11 12 13 30 14 31 15 32 15 33 34 1.4915 1.4835 1.4134 1.5437 1.5547 1.5491 1.1087 1.5425 1.5582 1.1043 1.1071 1.1069 1.5528 1.11 1.1083 1.5501 1.1065 1.11 1.5494 1.1071 1.108 1.1056 1.1074 1.1068 1.1134 1.4336 1.4336 1.41 1.0925 1.4085 1.0931 1.4125 1.0967 1.4141 1.0967 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 9 4 4 4 5 5 7 1 1 1 4 4 6 2 2 2 3 3 18 2 2 2 8 8 20 3 3 3 8 8 22 2 2 2 9 9 24 5 5 5 6 6 26 1 1 1 7 7 28 1 1 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 5 7 16 7 16 16 4 6 17 6 17 17 3 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 119.4133 119.3957 117.5697 110.0866 106.4051 109.5433 115.7719 107.569 107.3407 111.0054 112.6096 107.2415 109.3895 107.4755 108.9492 108.9571 111.042 110.3895 108.6086 110.0443 107.7752 114.2946 107.5547 109.8976 108.5847 109.7535 106.4292 111.8983 109.8778 108.0683 110.0521 109.7948 107.0087 115.2257 110.914 106.9795 107.9533 108.61 106.8241 112.5257 110.1109 109.3263 109.1973 109.545 105.9202 114.8856 108.2728 110.0846 107.1623 109.9132 106.1008 121.2538 122.0161 116.7246 121.2718 120.6577 118.0703 121.2872 120.7687 117.9438 121.2762 118.7747 119.9482 121.295 118.7612 119.943 118.1119 120.9597 120.9253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 9 9 9 10 10 10 3 3 3 10 10 10 3 3 9 9 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 6 6 6 17 17 17 1 1 1 4 4 4 17 17 17 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 12 12 1 1 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 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 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 6 17 4 6 17 7 28 29 7 28 29 11 12 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 9 24 25 9 24 25 9 24 25 2 18 19 2 18 19 2 18 19 8 22 23 8 22 23 8 22 23 6 26 27 6 26 27 6 26 27 5 26 27 5 26 27 5 26 27 1 28 29 1 28 29 1 28 29 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 42.2744 -80.7593 159.402 -159.6856 77.2806 -42.5581 -29.4041 -149.1217 95.303 172.1604 52.4428 -63.1325 -166.9513 13.9371 -8.5119 172.3765 -60.5777 59.0031 178.4718 65.5976 -174.8216 -55.3529 -178.6677 -59.0869 60.3818 51.7874 -68.8467 175.6869 -68.9092 170.4568 54.9904 171.0882 50.4541 -65.0122 -53.3737 -176.3846 67.4698 69.29 -53.721 -169.8665 -170.5834 66.4056 -49.7399 -60.6887 178.2309 60.4729 64.1812 -56.8992 -174.6572 -177.673 61.2466 -56.5115 65.8867 -56.68 -173.1121 -58.0458 179.3874 62.9554 -175.2673 62.166 -54.2661 -45.6181 76.4521 -167.5736 74.4419 -163.4879 -47.5135 -169.5949 -47.5247 68.4496 48.2424 -74.3434 170.0738 170.7098 48.1241 -67.4587 -71.7534 165.6609 50.0781 35.3473 155.6788 -89.4497 159.9194 -79.7491 35.1224 -84.6039 35.7275 150.599 -177.19 2.9894 1.9666 -177.854 177.135 -2.6603 -2.0147 178.19 -0.7154 179.6206 179.1097 -0.5543 0.8131 -179.5094 -179.3861 0.2915 -0.5682 -179.9419 179.0919 -0.2817 0.5202 179.8941 -179.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902810 0.000000 1.478124 2.482349 0.000000 2.456551 1.523581 1.526768 0.000000 3.555844 1.536323 2.949380 2.507807 0.000000 2.496056 2.956851 1.538669 2.515640 2.560886 0.000000 2.505963 1.532867 2.922772 2.474712 2.575795 3.612347 0.000000 3.154290 2.584241 2.581959 2.971945 1.528495 1.529460 3.229511 0.000000 1.470535 2.585960 2.542829 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 N 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 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15905 0.83116 0.79991 0.75444 0.93325 0.92311 1.25138 0.06171 0.04119 0.44469 1.17427 0.81414 0.72113 0.57231 0.89430 0.86205 0.88115 0.09672 -0.00023 0.05357 1.17433 0.81407 0.73007 0.58647 0.87884 0.83392 0.89098 0.06580 0.09504 0.04007 1.17423 0.81414 0.72218 0.64097 0.88522 0.89868 0.90515 0.09638 0.14863 0.18806 1.17426 0.81421 0.72351 0.62149 0.89113 0.92078 0.86611 0.17325 0.19796 0.05851 1.17426 0.81417 0.72409 0.61582 0.90336 0.89716 0.87904 0.14967 0.17002 0.08743 1.17424 0.81415 0.72235 0.63397 0.86990 0.89797 0.91534 0.08136 0.14877 0.20096 1.17424 0.81422 0.72334 0.61803 0.88154 0.90525 0.89635 0.09904 0.18451 0.15666 1.17426 0.81420 0.73131 0.62604 0.89245 0.81839 0.94538 0.12577 0.11232 0.19232 1.17436 0.81403 0.76673 0.29696 0.84508 0.90149 0.84293 -0.10607 -0.02254 0.03287 1.17431 0.81407 0.74896 0.51900 0.92807 0.89226 0.82642 0.04252 0.21748 0.20745 1.17432 0.81407 0.74970 0.51805 0.92058 0.88428 0.83714 0.08193 0.20422 0.22251 1.17438 0.81409 0.75463 0.51645 0.92340 0.87037 0.82946 0.02494 0.13695 0.19889 1.17439 0.81411 0.75558 0.50699 0.92437 0.87192 0.82719 0.02328 0.15836 0.17021 1.17435 0.81417 0.75169 0.51319 0.93553 0.86393 0.83668 0.15651 0.07597 0.14151 0.52399 0.25973 0.52431 0.24829 0.51829 0.28524 0.51762 0.26629 0.51981 0.27838 0.52002 0.27800 0.51806 0.25549 0.51889 0.28167 0.51817 0.27611 0.51885 0.27275 0.52365 0.25780 0.51988 0.26726 0.51924 0.24110 0.52655 0.27826 0.52186 0.24375 0.52089 0.24669 0.52153 0.25415 0.52144 0.25316 0.52122 0.25150 2.0113 0.0203 0.1058 2.0142 -88.5848 -86.9385 -91.3797 -0.6149 -1.0445 -3.4878 0.3829 2.0292 -2.4121 -0.6149 -1.0445 -3.4878 -34.7164 0.3834 -5.5706 -5.8272 5.3527 1.8180 -2.8881 -0.4591 -2.5921 11.7846 -3308.6658 -647.6361 -584.9631 -14.1996 -33.3965 2.1529 -7.6100 -6.5981 3.1705 -665.7869 -679.4145 -196.7555 -35.4735 2.5691 4.7281 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954482 0.000000 1.491483 2.511813 0.000000 2.500629 1.543656 1.542496 0.000000 3.574775 1.554686 2.969349 2.539363 0.000000 2.537643 2.997147 1.558242 2.530481 2.580294 0.000000 2.556489 1.549097 2.950730 2.476549 2.628880 3.704431 0.000000 3.112717 2.610460 2.575371 2.997469 1.552754 1.550073 3.278437 0.000000 1.483467 2.616497 2.568736 2.945999 3.295779 3.330075 1.549373 3.195046 0.000000 1.413366 4.355914 2.508288 3.796461 4.807936 3.249274 3.849154 4.013068 2.477717 0.000000 2.481029 5.250674 3.826411 4.976067 5.686326 4.446978 4.379964 4.898035 2.851409 1.433643 0.000000 2.490220 5.247242 2.922637 4.358784 5.586964 3.472593 5.046622 4.625139 3.815100 1.433593 2.441113 0.000000 3.771553 6.626780 4.981054 6.240826 6.996641 5.493315 5.788953 6.064307 4.260756 2.478343 1.410024 2.811606 0.000000 3.776216 6.622685 4.329143 5.762636 6.915555 4.743833 6.303629 5.846774 4.951986 2.477156 2.811165 1.408492 2.424255 0.000000 4.300342 7.239282 5.208179 6.594644 7.554562 5.641845 6.639755 6.496034 5.156080 2.887632 2.459926 2.460211 1.412481 1.414078 0.000000 3.968796 1.108735 3.478937 2.181108 2.164942 3.980522 2.157042 3.530978 3.530215 5.381773 6.246897 6.261092 7.634385 7.644457 8.269107 0.000000 2.102474 3.457952 1.104311 2.149848 3.973991 2.182933 3.903747 3.518290 3.438428 2.651084 4.073885 2.550219 5.024860 3.900597 4.980044 4.302618 0.000000 3.444830 2.199042 2.166757 1.107104 2.787797 2.720281 3.463014 3.292466 4.006018 4.628897 5.906237 4.941746 7.105821 6.331156 7.310571 2.528975 2.471520 0.000000 2.761762 2.190595 2.185161 1.106901 3.507825 3.497871 2.670851 4.038091 3.177826 3.972513 5.075735 4.547684 6.309782 5.894681 6.678811 2.527365 2.461783 1.788612 0.000000 4.382500 2.165673 3.458784 2.822959 1.109998 2.932691 3.542163 2.177557 4.306105 5.606791 6.615753 6.201500 7.892919 7.550351 8.326525 2.399935 4.294130 2.622247 3.808847 0.000000 4.274142 2.195082 3.942613 3.501848 1.108348 3.525982 2.855221 2.191524 3.640429 5.468849 6.137868 6.391134 7.459775 7.667027 8.160539 2.531820 4.995920 3.821910 4.355570 1.776638 0.000000 2.773803 3.990001 2.196605 3.494801 3.528819 1.106533 4.442187 2.191653 3.710586 2.980640 4.087123 2.946718 4.922668 4.032550 4.925703 5.023349 2.533188 3.736523 4.347684 3.941161 4.346893 0.000000 3.467618 3.429249 2.175576 2.768514 2.926523 1.110003 4.456755 2.190935 4.316744 4.172538 5.455864 4.140822 6.437964 5.376258 6.429375 4.224324 2.455548 2.493056 3.749668 2.849226 3.945130 1.781879 0.000000 3.450714 2.202255 3.922212 3.461930 2.860419 4.409367 1.107149 3.619781 2.164220 4.626925 4.924834 5.906216 6.313212 7.098949 7.296749 2.547168 4.934347 4.348855 3.720598 3.817022 2.640083 5.104780 5.182083 0.000000 3.005760 2.151689 3.435988 2.728178 3.535450 4.491697 1.107976 4.286502 2.173438 4.234912 4.727623 5.399556 6.096551 6.626149 6.945305 2.376381 4.191962 3.709095 2.457799 4.295881 3.798837 5.242544 5.158174 1.778619 0.000000 2.911561 3.002431 2.930837 3.551654 2.194099 2.179965 3.128028 1.105638 2.709087 3.638159 4.238234 4.461455 5.394869 5.570009 5.994025 3.985901 3.916591 4.101162 4.455482 3.083557 2.455193 2.445351 3.088067 3.302496 4.200835 0.000000 4.149245 3.541209 3.522882 3.936783 2.185318 2.185792 4.312943 1.107429 4.255014 4.901642 5.746975 5.353842 6.806523 6.479672 7.152467 4.320195 4.338913 4.008134 5.019856 2.424956 2.577033 2.574435 2.460637 4.520734 5.337104 1.766506 0.000000 2.110749 3.495022 3.421288 3.754723 4.341988 4.351835 2.153502 4.292482 1.106791 2.691174 2.619394 4.094343 3.955843 5.046847 5.015358 4.255374 4.108219 4.855256 3.700130 5.348604 4.593773 4.628560 5.336517 2.597566 2.321401 3.723385 5.337543 0.000000 2.138870 3.119839 3.127899 3.684232 3.296976 3.392928 2.194391 2.919705 1.113409 2.798075 2.906426 4.113421 4.231651 5.129518 5.203283 4.066742 4.064824 4.643434 4.132185 4.381924 3.427455 3.600627 4.457167 2.356657 3.053211 2.102853 3.836184 1.774309 0.000000 2.737774 5.093652 4.199948 5.118812 5.565694 4.823598 3.976112 4.956903 2.498252 2.201405 1.092501 3.445754 2.152082 3.902878 3.431573 6.023331 4.662504 6.136765 5.198948 6.585523 5.840617 4.618916 5.893057 4.322589 4.317182 4.163875 5.837554 2.018314 2.431353 0.000000 2.754738 5.089728 2.592435 3.985781 5.386142 3.076690 5.205142 4.467272 4.215972 2.202999 3.447047 1.093050 3.903842 2.149767 3.431644 6.051653 1.911381 4.349790 4.233350 5.822013 6.312713 2.643549 3.484092 6.145369 5.553722 4.567666 5.129304 4.672554 4.596477 4.376499 0.000000 4.642069 7.375372 5.945103 7.133170 7.741573 6.434361 6.383676 6.846212 4.868558 3.460564 2.163293 3.908201 1.096748 3.424392 2.178226 8.354286 6.065652 8.050598 7.173000 8.697512 8.089468 5.871982 7.421924 6.771777 6.664197 6.065224 7.569115 4.401794 4.734279 2.452062 5.000499 0.000000 4.649249 7.369366 4.947986 6.372693 7.610784 5.260439 7.204255 6.499449 5.925342 3.459304 3.907712 2.161726 3.424053 1.096690 2.179559 8.371313 4.339267 6.795756 6.510389 8.135587 8.430078 4.496234 5.712824 8.045731 7.515322 6.343191 7.037755 6.079839 6.121201 4.999474 2.448395 4.340513 0.000000 5.395028 8.333410 6.275670 7.672531 8.621042 6.653572 7.716489 7.514990 6.220929 3.982429 3.453726 3.453470 2.187404 2.188482 1.094805 9.363795 5.991069 8.362926 7.738184 9.384884 9.213401 5.871239 7.401505 8.347363 8.004757 6.994120 8.114023 6.025089 6.224468 4.332045 4.331032 2.523233 2.524148 0.000000 1.3799248 0.3788441 0.3459763 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 8256 NPrTT= 41413 LenC2= 7801 LenP2D= 26481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.90D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -598.487372638726 -598.577809336816 -0.090436698090 -598.787954084495 -0.210144747679 -598.788827975043 -0.000873890547 -598.794815431462 -0.005987456419 -598.795564974496 -0.000749543034 -598.795590329687 -0.000025355191 -598.795594950286 -0.000004620598 -598.795405118516 0.000189831770 -598.795405793484 -0.000000674968 -598.795405753745 0.000000039739 -598.795405860331 -0.000000106586 -598.795405863024 -0.000000002693 -598.795405863310 -0.000000000286 -598.795405863359 -0.000000000049 -598.795405863376 -0.000000000017 -598.795405863 16 5.963371864630e+02 -3.428873324360e+03 1.214434293468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91316332e-01 7.98562438e-03 4.16124782e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000010067 0.000526416 -0.014650276 0.002757502 -0.003500233 0.001712110 0.002727151 -0.001255403 -0.001503246 0.003108488 0.003397765 -0.003844471 0.006506904 0.002601836 -0.000285222 0.002740888 0.007424031 0.004302486 0.002000322 -0.001406537 -0.007489711 -0.002721549 -0.005845989 0.005337497 -0.000477004 0.002601119 0.005092638 0.003158108 -0.000466035 0.003086024 0.002569566 -0.010836454 0.004114337 0.001811500 0.009868674 -0.005545708 -0.002261845 -0.004117603 0.001481079 0.000757295 0.005282150 -0.002515906 -0.018209194 -0.000239551 0.003990318 0.005963306 -0.001585411 -0.003911105 -0.009427669 0.000433299 -0.000765392 0.003104934 0.006318701 0.002120604 -0.003202193 -0.000814889 -0.005361353 0.005820014 0.005388420 -0.001562180 0.004137945 -0.006184836 0.001576522 -0.006805569 0.000522020 0.001923996 0.001775232 0.008473132 -0.000882000 0.002285052 -0.005850578 0.003864547 -0.000112085 0.000347258 -0.006814751 -0.004466291 -0.007063986 0.001414537 0.002942945 0.002744930 0.005648226 -0.006966478 -0.000976943 -0.001592473 0.002072403 -0.005663091 0.011589529 0.005771771 -0.003182807 0.001200064 0.005143607 0.002451407 -0.003289406 -0.002530110 -0.004573839 0.004278155 -0.003082167 0.004847660 -0.003690175 -0.006902847 0.000335366 0.000970707 0.018209194 0.004888747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.806690355157 -598.806705200561 -0.000014845403 -598.806705217795 -0.000000017235 -598.806705246256 -0.000000028460 -598.806705255918 -0.000000009662 -598.806705256886 -0.000000000967 -598.806705256877 0.000000000009 -598.806705256889 -0.000000000013 -598.806705257 8 5.955384926442e+02 -3.412057035144e+03 1.206415613557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.006002 -9.932444 -9.930565 -9.924865 -9.902100 -9.896852 -9.891224 -9.891154 -9.890492 -9.890279 -9.889809 -9.888685 -9.885676 -9.884786 -9.881123 -0.856379 -0.761907 -0.739251 -0.707759 -0.674931 -0.660055 -0.655827 -0.623156 -0.579525 -0.552713 -0.535869 -0.518456 -0.515426 -0.477628 -0.452396 -0.431233 -0.422832 -0.410157 -0.407850 -0.385984 -0.382610 -0.375268 -0.367554 -0.364100 -0.362209 -0.343244 -0.331185 -0.328192 -0.312980 -0.307964 -0.303723 -0.298545 -0.292001 -0.281977 -0.267066 -0.260375 -0.255707 -0.233010 -0.209043 -0.152441 -0.021492 -0.006998 0.068811 0.080414 0.091205 0.106260 0.107887 0.110410 0.111408 0.119212 0.123304 0.130782 0.137359 0.143571 0.148598 0.150288 0.153226 0.164837 0.169501 0.175327 0.178481 0.185215 0.193152 0.196996 0.204216 0.213556 0.217608 0.219971 0.223759 0.225937 0.241511 0.242070 0.257287 0.264908 0.273018 0.281997 0.283080 0.295321 0.303805 0.307205 0.313594 0.317576 0.330394 0.335341 0.343651 0.357943 0.362520 0.375141 0.381009 0.386329 0.392690 0.396712 0.414262 0.416327 0.422594 0.424796 0.433294 0.442009 0.444703 0.453453 0.458686 0.463995 0.483350 0.492732 0.501647 0.502910 0.509917 0.521324 0.542516 0.549924 0.584866 0.589667 0.602834 0.612840 0.641557 0.663764 0.669339 0.690551 0.713379 0.741214 0.764967 0.806094 0.842641 0.856707 0.911871 0.924323 0.929237 0.952779 0.957658 0.980882 0.986260 0.998459 1.018809 1.023842 1.043486 1.053620 1.069180 1.092123 1.103049 1.119489 1.134092 1.155985 1.160778 1.175787 1.192188 1.194219 1.212602 1.223539 1.249123 1.290017 1.314797 1.332837 1.369022 1.411724 1.454167 1.513476 1.559843 1.662870 22.323039 22.474999 22.563607 22.572512 22.582597 22.602489 22.614671 22.655955 22.668865 22.680215 22.685092 22.695259 22.708853 22.793808 31.601159 22.046908 15.957207 15.959266 15.958349 15.958977 15.957189 15.956251 15.958319 15.955891 15.955837 15.958199 15.957382 15.954794 15.954840 15.956103 1.735026 1.404776 1.491706 1.399291 1.428854 1.580645 1.578562 1.556490 1.402832 1.475688 1.361531 1.446275 1.457225 1.120397 1.143104 1.021010 1.139133 1.292895 1.101364 1.195058 1.037201 1.250187 1.298260 1.165267 1.207063 1.185210 1.169708 1.281242 1.051468 1.229782 1.231214 1.388655 1.245475 1.318957 1.297987 1.317269 1.369573 1.269473 1.129574 1.548307 1.353857 1.509003 1.109038 1.362015 1.096701 1.197426 1.192163 1.334765 1.156885 1.235670 1.249470 1.347327 1.345468 1.242991 1.243168 1.338546 1.230311 1.251680 1.137200 1.240267 1.457389 1.587421 1.337092 1.439059 1.458064 1.247116 1.168896 1.347947 1.095024 1.399873 1.361344 1.291124 1.350370 1.370772 1.389800 1.368399 1.597851 1.328894 1.400993 1.438717 1.706622 1.502933 1.453741 1.380467 1.483297 1.454551 1.688658 1.776070 1.951049 1.890890 1.806551 1.886723 1.850691 2.046031 1.805139 2.186320 1.924520 1.950322 2.257243 2.154147 2.322506 2.068926 2.293768 1.792831 2.019335 2.238972 1.938224 2.242180 2.223831 2.076877 1.728311 2.120856 2.043263 1.779758 3.357855 1.909773 1.953225 1.963101 2.278164 2.649507 1.973751 2.226051 2.959562 2.050278 2.950647 2.778358 2.948383 2.969425 2.948642 3.007982 2.850680 2.926514 3.023951 2.990517 3.096172 3.056357 3.011504 2.750293 2.895574 2.722725 2.767902 2.597000 2.734157 2.692039 2.727102 2.712471 2.738231 2.751612 2.773496 2.696005 2.739353 2.778556 2.762231 2.949651 2.974771 2.925247 3.015608 4.150255 57.409706 57.423117 57.412639 57.406474 57.407961 57.407387 57.409552 57.390564 57.387814 57.367174 57.395426 57.385353 57.394538 57.381236 80.069847 5.955384926442D+02 PT2528.500S 2017-07-21T02:18:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.199892 -0.069423 -0.109599 -0.473637 -0.441218 -0.415022 -0.459018 -0.453185 -0.432448 0.454158 -0.370540 -0.406789 -0.243563 -0.226379 -0.263514 0.216280 0.227394 0.196470 0.216091 0.201813 0.201978 0.226447 0.199436 0.205712 0.208394 0.218555 0.212856 0.239657 0.195183 0.234383 0.232416 0.224325 0.225392 0.227286 0.00000 -9.89685 -9.89122 -9.89115 -9.89049 -9.89028 -9.88981 -9.88868 -9.88568 -9.88479 -9.88112 -0.85638 -0.76191 -0.73925 -0.70776 -0.67493 -0.66006 -0.65583 -0.62316 -0.57952 -0.55271 -0.53587 -0.51846 -0.51543 -0.47763 -0.45240 -0.43123 -0.42283 -0.41016 -0.40785 -0.38598 -0.38261 -0.37527 -0.36755 -0.36410 -0.36221 -0.34324 -0.33118 -0.32819 -0.31298 -0.30796 -0.30372 -0.29855 -0.29200 -0.28198 -0.26707 -0.26037 -0.25571 -0.23301 -0.20904 -0.15244 -0.02149 -0.00700 0.06881 0.08041 0.09120 0.10626 0.10789 0.11041 0.11141 0.11921 0.12330 0.13078 0.13736 0.14357 0.14860 0.15029 0.15323 0.16484 0.16950 0.17533 0.17848 0.18521 0.19315 0.19700 0.20422 0.21356 0.21761 0.21997 0.22376 0.22594 0.24151 0.24207 0.25729 0.26491 0.27302 0.28200 0.28308 0.29532 0.30381 0.30721 0.31359 0.31758 0.33039 0.33534 0.34365 0.35794 0.36252 0.37514 0.38101 0.38633 0.39269 0.39671 0.41426 0.41633 0.42259 0.42480 0.43329 0.44201 0.44470 0.45345 0.45869 0.46400 0.48335 0.49273 0.50165 0.50291 0.50992 0.52132 0.54252 0.54992 0.58487 0.58967 0.60283 0.61284 0.64156 0.66376 0.66934 0.69055 0.71338 0.74121 0.76497 0.80609 0.84264 0.85671 0.91187 0.92432 0.92924 0.95278 0.95766 0.98088 0.98626 0.99846 1.01881 1.02384 1.04349 1.05362 1.06918 1.09212 1.10305 1.11949 1.13409 1.15598 1.16078 1.17579 1.19219 1.19422 1.21260 1.22354 1.24912 1.29002 1.31480 1.33284 1.36902 1.41172 1.45417 1.51348 1.55984 1.66287 22.32304 22.47500 22.56361 22.57251 22.58260 22.60249 22.61467 22.65595 22.66886 22.68022 22.68509 22.69526 22.70885 22.79381 31.60116 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00600 -9.93244 -9.93057 -9.92487 -9.90210 -9.89685 -9.89122 -9.89115 -9.89049 -9.89028 -9.88981 -9.88868 -9.88568 -9.88479 -9.88112 -0.85638 -0.76191 -0.73925 -0.70776 -0.67493 -0.66006 -0.65583 -0.62316 -0.57952 -0.55271 -0.53587 -0.51846 -0.51543 -0.47763 -0.45240 -0.43123 -0.42283 -0.41016 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0.16562 0.15587 0.86735 -0.08503 0.27020 -1.07955 0.03586 -0.32215 -0.15176 0.05051 -0.06307 0.06820 0.13550 2.77246 0.12003 0.84155 0.56276 -0.21001 0.43544 -1.02388 1.77536 1.09923 -0.06045 1.69481 -0.91614 0.31194 -0.51551 -2.15813 -0.39646 -0.35748 -0.06665 -0.00752 -0.01275 -0.00251 -0.14299 0.06778 0.01094 0.01902 0.01325 -0.00921 0.00252 -0.00609 0.00371 -0.05910 -0.03253 1 N 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 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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 N 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 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15914 0.83108 0.80668 0.76226 0.93483 0.92812 1.21423 0.08060 0.04284 0.41259 1.17433 0.81416 0.72004 0.58815 0.88973 0.85328 0.86940 0.10133 0.01503 0.04444 1.17436 0.81411 0.72845 0.59691 0.87347 0.81862 0.89416 0.06273 0.08111 0.05318 1.17427 0.81415 0.71946 0.66529 0.87142 0.89880 0.89774 0.09254 0.15717 0.18232 1.17431 0.81423 0.72207 0.64077 0.88091 0.90934 0.86175 0.16935 0.17972 0.08208 1.17430 0.81419 0.72207 0.63838 0.90417 0.88471 0.86683 0.16630 0.16699 0.07398 1.17428 0.81418 0.72065 0.64812 0.85583 0.89050 0.91567 0.08779 0.14974 0.20044 1.17429 0.81425 0.72195 0.63851 0.87183 0.89573 0.88929 0.09408 0.16308 0.15617 1.17430 0.81423 0.72931 0.64363 0.88576 0.81396 0.93583 0.11799 0.10836 0.19960 1.17441 0.81410 0.76682 0.30714 0.83451 0.94312 0.79078 -0.08866 -0.16581 0.17520 1.17431 0.81413 0.74517 0.53553 0.91399 0.91205 0.80966 0.02053 0.16654 0.28057 1.17431 0.81413 0.74575 0.52417 0.91626 0.90865 0.81046 0.05324 0.14081 0.27999 1.17442 0.81410 0.75400 0.53484 0.91371 0.92731 0.75961 0.04088 0.07759 0.24572 1.17442 0.81410 0.75417 0.53146 0.91241 0.92955 0.75903 0.02660 0.10120 0.24112 1.17437 0.81421 0.74949 0.52652 0.92448 0.90039 0.79353 0.15495 -0.01910 0.25424 0.51896 0.27126 0.52189 0.26844 0.51386 0.28874 0.51377 0.27621 0.51442 0.28892 0.51478 0.28926 0.51434 0.25215 0.51334 0.29500 0.51389 0.28222 0.51492 0.27947 0.51765 0.26500 0.51488 0.28105 0.51751 0.25967 0.51602 0.27841 0.51983 0.24744 0.51965 0.26183 0.51732 0.26733 0.51732 0.26715 0.51641 0.26026 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.172370 -0.069885 -0.097106 -0.473168 -0.434520 -0.411901 -0.457196 -0.419158 -0.422978 0.448400 -0.372471 -0.367774 -0.242189 -0.244066 -0.273085 0.209781 0.209676 0.197401 0.210026 0.196658 0.195955 0.233511 0.191660 0.203892 0.205615 0.217346 0.204074 0.222826 0.205570 0.232731 0.218529 0.215349 0.215535 0.223332 0.00000 1.04406647e+00 -2.16915818e-02 6.53114684e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6538 -0.0551 0.0166 2.6544 -89.5159 -84.3535 -94.6794 -0.3208 -1.7591 -1.0685 0.0003 5.1628 -5.1631 -0.3208 -1.7591 -1.0685 -28.9611 1.5769 -8.7568 -13.2944 2.8136 4.2552 6.2631 0.3648 -2.4413 3.2119 -3332.4141 -766.5657 -482.6308 -15.8780 -2.9743 -11.6822 -47.5523 52.8301 -32.6510 -664.7007 -694.3032 -217.4579 -23.3563 13.3724 -4.7100 0 -598.8067053 6.334E-9 1.358E-5 0.0002425,3.8383903,-3.8386328,-0.2384954,-1.3078687,-0.7943838 C01 [X(C14H19N1)] 1.0440665 -0.0216916 0.0065311 @ -0.000017748 0.000011900 -0.000003300 0.000011768 -0.000011325 -0.000000226 0.000003832 -0.000021726 -0.000014777 -0.000018077 0.000005285 0.000010284 -0.000008463 -0.000015449 -0.000021280 0.000019387 -0.000020445 0.000023372 -0.000009666 0.000019695 0.000002150 0.000000302 0.000015790 -0.000033781 0.000018603 0.000003039 -0.000004922 0.000015479 0.000016316 0.000031813 0.000028706 0.000028068 0.000005590 0.000003233 -0.000026800 0.000004264 -0.000026635 0.000001018 0.000014844 -0.000006761 0.000022387 0.000008040 0.000005127 -0.000005284 0.000028609 -0.000010227 -0.000003315 -0.000011702 0.000020563 0.000001798 -0.000009046 -0.000003490 -0.000000002 -0.000023771 -0.000011877 -0.000001189 -0.000012620 0.000009978 -0.000000353 -0.000018489 0.000005722 -0.000000268 -0.000015936 0.000003327 0.000005031 -0.000007545 0.000004531 0.000000684 -0.000002770 -0.000011382 -0.000013393 -0.000012708 -0.000010885 -0.000009240 -0.000010004 0.000007656 -0.000005409 -0.000001466 0.000012656 -0.000006643 -0.000007072 -0.000016239 -0.000012248 -0.000001725 -0.000003316 0.000003313 0.000001476 -0.000008740 -0.000006474 0.000005304 -0.000017085 0.000006230 0.000014897 0.000004446 0.000004151 0.000021807 0.000004213 0.000004598 0.000019320 0.000001064 0.000010262 0.000021368 182.15649999999994 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146306 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30778.inp" -scrdir="/scratch/" chk=000146306-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 000146306 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000469 0.000131 0.084376 0.029688 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.579720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.2962282780 188 436 188 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954483 0.000000 1.491483 2.511813 0.000000 2.500630 1.543656 1.542497 0.000000 3.574776 1.554686 2.969349 2.539363 0.000000 2.537643 2.997147 1.558242 2.530481 2.580294 0.000000 2.556489 1.549097 2.950730 2.476549 2.628880 3.704431 0.000000 3.112718 2.610461 2.575371 2.997468 1.552753 1.550073 3.278437 0.000000 1.483466 2.616497 2.568735 2.945999 3.295779 3.330074 1.549373 3.195045 0.000000 1.413366 4.355915 2.508288 3.796462 4.807937 3.249275 3.849154 4.013068 2.477717 0.000000 2.481029 5.250674 3.826411 4.976068 5.686326 4.446977 4.379963 4.898035 2.851409 1.433643 0.000000 2.490220 5.247243 2.922638 4.358785 5.586965 3.472593 5.046623 4.625139 3.815100 1.433593 2.441113 0.000000 3.771552 6.626780 4.981054 6.240825 6.996641 5.493314 5.788953 6.064306 4.260756 2.478342 1.410023 2.811605 0.000000 3.776216 6.622686 4.329143 5.762637 6.915555 4.743833 6.303629 5.846774 4.951986 2.477156 2.811165 1.408492 2.424254 0.000000 4.300342 7.239283 5.208179 6.594644 7.554562 5.641845 6.639755 6.496034 5.156080 2.887632 2.459926 2.460211 1.412481 1.414078 0.000000 3.968797 1.108735 3.478937 2.181108 2.164943 3.980522 2.157043 3.530978 3.530215 5.381774 6.246897 6.261093 7.634385 7.644458 8.269108 0.000000 2.102475 3.457953 1.104311 2.149849 3.973991 2.182933 3.903748 3.518290 3.438428 2.651085 4.073886 2.550220 5.024860 3.900598 4.980044 4.302619 0.000000 3.444831 2.199042 2.166756 1.107103 2.787797 2.720281 3.463014 3.292466 4.006017 4.628897 5.906237 4.941747 7.105821 6.331156 7.310571 2.528975 2.471519 0.000000 2.761762 2.190595 2.185160 1.106901 3.507825 3.497870 2.670852 4.038090 3.177825 3.972513 5.075735 4.547684 6.309782 5.894681 6.678811 2.527366 2.461783 1.788611 0.000000 4.382500 2.165673 3.458784 2.822959 1.109997 2.932692 3.542163 2.177557 4.306104 5.606791 6.615753 6.201500 7.892918 7.550351 8.326525 2.399934 4.294130 2.622247 3.808846 0.000000 4.274143 2.195082 3.942614 3.501848 1.108348 3.525982 2.855222 2.191524 3.640430 5.468850 6.137868 6.391135 7.459774 7.667028 8.160539 2.531820 4.995921 3.821909 4.355570 1.776637 0.000000 2.773803 3.990002 2.196606 3.494802 3.528819 1.106533 4.442187 2.191652 3.710585 2.980641 4.087123 2.946718 4.922667 4.032550 4.925703 5.023349 2.533189 3.736523 4.347683 3.941162 4.346893 0.000000 3.467619 3.429249 2.175576 2.768514 2.926523 1.110004 4.456755 2.190935 4.316744 4.172539 5.455864 4.140822 6.437963 5.376259 6.429376 4.224324 2.455549 2.493056 3.749667 2.849226 3.945130 1.781879 0.000000 3.450714 2.202255 3.922211 3.461930 2.860419 4.409367 1.107149 3.619780 2.164220 4.626925 4.924834 5.906216 6.313211 7.098949 7.296749 2.547168 4.934347 4.348854 3.720597 3.817021 2.640083 5.104779 5.182082 0.000000 3.005759 2.151689 3.435987 2.728178 3.535450 4.491696 1.107975 4.286501 2.173437 4.234911 4.727623 5.399556 6.096550 6.626149 6.945305 2.376382 4.191962 3.709094 2.457799 4.295880 3.798837 5.242544 5.158173 1.778619 0.000000 2.911561 3.002431 2.930837 3.551654 2.194098 2.179964 3.128028 1.105637 2.709087 3.638159 4.238234 4.461455 5.394869 5.570010 5.994025 3.985900 3.916592 4.101162 4.455481 3.083556 2.455193 2.445350 3.088067 3.302495 4.200834 0.000000 4.149246 3.541209 3.522882 3.936783 2.185318 2.185793 4.312943 1.107429 4.255014 4.901643 5.746975 5.353843 6.806523 6.479672 7.152467 4.320196 4.338913 4.008134 5.019855 2.424956 2.577033 2.574436 2.460637 4.520734 5.337103 1.766505 0.000000 2.110748 3.495022 3.421288 3.754723 4.341988 4.351834 2.153501 4.292481 1.106791 2.691174 2.619395 4.094343 3.955843 5.046847 5.015358 4.255374 4.108219 4.855255 3.700130 5.348603 4.593773 4.628559 5.336517 2.597565 2.321400 3.723385 5.337542 0.000000 2.138870 3.119840 3.127900 3.684233 3.296977 3.392928 2.194390 2.919705 1.113409 2.798076 2.906426 4.113421 4.231650 5.129518 5.203283 4.066743 4.064825 4.643434 4.132184 4.381924 3.427456 3.600628 4.457167 2.356657 3.053211 2.102853 3.836184 1.774309 0.000000 2.737773 5.093652 4.199948 5.118812 5.565693 4.823597 3.976111 4.956903 2.498252 2.201404 1.092501 3.445754 2.152082 3.902877 3.431573 6.023332 4.662504 6.136764 5.198947 6.585522 5.840617 4.618915 5.893057 4.322589 4.317181 4.163875 5.837554 2.018314 2.431352 0.000000 2.754738 5.089728 2.592436 3.985782 5.386142 3.076690 5.205142 4.467272 4.215971 2.203000 3.447047 1.093050 3.903841 2.149767 3.431644 6.051653 1.911381 4.349790 4.233350 5.822013 6.312713 2.643549 3.484093 6.145369 5.553722 4.567666 5.129305 4.672554 4.596478 4.376499 0.000000 4.642068 7.375372 5.945102 7.133170 7.741572 6.434360 6.383675 6.846212 4.868558 3.460563 2.163292 3.908200 1.096748 3.424391 2.178225 8.354286 6.065652 8.050598 7.172999 8.697511 8.089468 5.871981 7.421924 6.771776 6.664196 6.065224 7.569114 4.401794 4.734278 2.452062 5.000498 0.000000 4.649250 7.369367 4.947987 6.372693 7.610785 5.260439 7.204255 6.499449 5.925342 3.459304 3.907713 2.161726 3.424053 1.096691 2.179560 8.371314 4.339268 6.795757 6.510389 8.135588 8.430079 4.496234 5.712825 8.045731 7.515322 6.343191 7.037756 6.079839 6.121201 4.999474 2.448395 4.340513 0.000000 5.395028 8.333411 6.275671 7.672532 8.621042 6.653572 7.716489 7.514990 6.220930 3.982429 3.453726 3.453470 2.187405 2.188482 1.094805 9.363796 5.991070 8.362927 7.738184 9.384884 9.213402 5.871239 7.401505 8.347363 8.004757 6.994120 8.114023 6.025089 6.224468 4.332045 4.331033 2.523233 2.524148 0.000000 C14H19N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,8,5,11,12,6,7,9,4,2,10,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,13.3/rA:34NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s2;s3;s2;s5s6;s1s7;s1;s10;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3799250 0.3788441 0.3459763 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= 8256 NPrTT= 41413 LenC2= 7801 LenP2D= 26481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.90D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -598.520063404335 -598.600249604782 -0.080186200448 -598.792939041532 -0.192689436749 -598.792465640406 0.000473401126 -598.805969245213 -0.013503604808 -598.806662887208 -0.000693641995 -598.806688897264 -0.000026010056 -598.806692231379 -0.000003334115 -598.806741697500 -0.000049466121 -598.806742231813 -0.000000534313 -598.806742202377 0.000000029436 -598.806742402336 -0.000000199959 -598.806742411467 -0.000000009131 -598.806742411770 -0.000000000303 -598.806742411867 -0.000000000097 -598.806742411859 0.000000000009 -598.806742412 16 5.955384123782e+02 -3.412056758778e+03 1.206415375710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209702. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 3.43D+02 1.35D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 7.63D+01 1.67D+00. 102 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 2.84D-01 9.80D-02. 102 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 5.01D-05 8.32D-04. 50 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 8.96D-09 9.78D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 6.07D-13 6.01D-08. 1 vectors produced by pass 6 Test12= 7.32D-15 1.00D-09 XBig12= 4.81D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 462 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.160 -4.181 142.271 7.179 10.117 106.888 342.754 -10.147 269.698 22.803 34.707 181.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228.200S 2017-07-21T02:28:09.000+02:00 -14.00601 -9.93246 -9.93056 -9.92488 -9.90210 -9.89686 -9.89122 -9.89115 -9.89049 -9.89029 -9.88980 -9.88868 -9.88569 -9.88479 -9.88113 -0.85638 -0.76191 -0.73925 -0.70776 -0.67493 -0.66006 -0.65583 -0.62316 -0.57952 -0.55272 -0.53587 -0.51846 -0.51543 -0.47763 -0.45239 -0.43124 -0.42283 -0.41016 -0.40786 -0.38598 -0.38261 -0.37527 -0.36756 -0.36411 -0.36221 -0.34325 -0.33118 -0.32819 -0.31298 -0.30797 -0.30372 -0.29855 -0.29200 -0.28198 -0.26706 -0.26037 -0.25571 -0.23302 -0.20905 -0.15245 -0.02150 -0.00701 0.06878 0.08041 0.09120 0.10627 0.10789 0.11041 0.11139 0.11922 0.12330 0.13077 0.13735 0.14357 0.14860 0.15028 0.15323 0.16484 0.16950 0.17531 0.17848 0.18520 0.19315 0.19700 0.20421 0.21355 0.21760 0.21997 0.22377 0.22593 0.24151 0.24206 0.25729 0.26493 0.27303 0.28199 0.28307 0.29531 0.30381 0.30722 0.31359 0.31758 0.33032 0.33531 0.34362 0.35794 0.36250 0.37512 0.38100 0.38632 0.39269 0.39669 0.41426 0.41636 0.42255 0.42480 0.43330 0.44200 0.44469 0.45347 0.45872 0.46398 0.48336 0.49269 0.50165 0.50291 0.50992 0.52133 0.54252 0.54990 0.58486 0.58968 0.60281 0.61283 0.64155 0.66382 0.66928 0.69055 0.71335 0.74121 0.76501 0.80610 0.84264 0.85666 0.91188 0.92430 0.92923 0.95276 0.95767 0.98088 0.98624 0.99844 1.01880 1.02387 1.04349 1.05363 1.06917 1.09211 1.10306 1.11950 1.13409 1.15598 1.16077 1.17579 1.19220 1.19421 1.21261 1.22355 1.24910 1.29001 1.31478 1.33283 1.36902 1.41173 1.45418 1.51345 1.55983 1.66283 22.32303 22.47500 22.56361 22.57251 22.58259 22.60249 22.61468 22.65595 22.66887 22.68022 22.68510 22.69526 22.70885 22.79380 31.60115 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.171988 -0.069652 -0.097115 -0.473147 -0.434634 -0.411940 -0.457243 -0.418823 -0.423474 0.448019 -0.372384 -0.367799 -0.242162 -0.244043 -0.273132 0.209686 0.209740 0.197370 0.210052 0.196687 0.195968 0.233482 0.191646 0.203933 0.205691 0.217252 0.204007 0.222837 0.205650 0.232740 0.218550 0.215329 0.215535 0.223362 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 N C C C C C C C C C C C C C C -0.171988 0.140034 0.112625 -0.065725 -0.041979 0.013188 -0.047619 0.002436 0.005013 0.448019 -0.139644 -0.149248 -0.026833 -0.028508 -0.049770 0.00000 -1.04261564e+00 2.19784291e-02 4.61724425e-02 2.07159701e+02 -4.18050084e+00 1.42271082e+02 7.17883882e+00 1.01168423e+01 1.06888264e+02 -25.5649 -0.0005 -0.0002 0.0005 12.5023 13.0746 50.3185 61.2695 125.5457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.7340 60.8249 125.4891 172.6110 185.3946 240.2699 265.1919 289.1259 341.4443 372.5423 381.1184 412.1842 430.5466 451.7395 492.5238 518.3538 579.1457 613.7109 630.6206 682.9000 687.7751 743.3582 753.1430 775.4761 801.4909 812.0356 829.5759 860.4350 864.2135 865.6049 895.3815 940.7622 952.7754 963.0493 971.7296 974.5754 991.6211 1016.6868 1035.9147 1054.8383 1068.0045 1080.6465 1092.7967 1106.7184 1110.5842 1126.9829 1136.8104 1173.0386 1183.6444 1209.8290 1230.9382 1238.4924 1261.8156 1273.4593 1291.3955 1298.2235 1316.5383 1329.6789 1333.3223 1339.3457 1352.1948 1355.7233 1357.8166 1361.7508 1373.5058 1386.3864 1395.3172 1448.1506 1449.9051 1457.8272 1463.4299 1472.4778 1474.7759 1494.5323 1514.3211 1574.9040 1619.2458 2914.2371 2957.7267 2967.1772 2970.8748 2980.0821 2988.6190 2994.4867 3001.6431 3015.5804 3028.7743 3032.2865 3035.6905 3044.7132 3050.6559 3118.7377 3125.6456 3155.1422 3166.2969 3175.6986 3.5317 3.7613 3.1072 3.7028 1.9946 3.0567 2.9827 3.8915 1.9616 2.1325 2.7229 2.9074 3.8068 2.6972 3.0845 2.8286 2.5989 6.2645 5.0375 3.3537 1.8906 2.2127 1.9491 2.2691 1.6249 1.9564 1.4737 1.6376 2.5597 1.5980 2.7197 2.6057 1.3672 1.9379 1.3078 5.3068 2.0543 2.3187 2.1080 2.1179 1.4561 1.9434 1.7082 1.7107 1.3672 1.4409 1.3199 1.0636 1.5219 1.1769 1.4367 1.4012 1.3515 1.2853 1.5998 1.9201 1.5402 1.9695 1.3758 1.4871 1.4405 1.6269 1.4361 1.5799 1.5576 1.7938 1.7047 2.3501 1.1259 1.0845 1.1031 1.0930 1.0969 2.0966 1.1218 5.7418 6.0400 1.0692 1.0640 1.0630 1.0674 1.0649 1.0651 1.0778 1.0825 1.0981 1.0872 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