Gaussian 09 GINC-KIMIK2069 CBGUSER 000278680 EM64L-G09RevD.01 25-Mar-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 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,15,16,19,20,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44O1O1NNC3C3C3C3C3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s3s5;s4s6;s7;s8;s9;s10;s1s3;s2s4;s17;s18;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15935.inp" -scrdir="/scratch/" chk=000278680.chk nprocshared=4 mem=3GB #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 000278680 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 17 18 11 17 37 12 18 38 7 9 11 8 10 12 8 13 14 10 15 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 20 39 40 41 42 43 44 1.2212 1.2212 1.4849 1.4005 1.0147 1.4849 1.4005 1.0147 1.4057 1.4097 1.5126 1.4057 1.4097 1.5126 1.4158 1.4955 1.4955 1.4089 1.4993 1.4993 1.1172 1.1219 1.1172 1.1219 1.0985 1.0993 1.106 1.106 1.0985 1.0993 1.0983 1.0992 1.1006 1.0992 1.1006 1.0983 1.5035 1.5035 1.1028 1.0974 1.0973 1.1028 1.0974 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 17 12 12 18 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 3 3 3 5 5 21 4 4 4 6 6 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 1 1 3 2 2 4 17 17 17 39 39 40 18 18 18 42 42 43 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 37 37 18 38 38 9 11 11 10 12 12 8 13 13 7 14 14 10 15 15 9 16 16 5 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 19 19 4 20 20 39 40 41 40 41 41 42 43 44 43 44 44 120.3034 115.5014 121.0377 120.3025 115.5014 121.0373 120.3703 119.9452 119.6831 120.3701 119.9459 119.6825 119.7777 121.3662 118.856 119.7773 121.3666 118.8559 119.8463 120.8876 119.2661 119.8462 120.8876 119.2662 110.9303 108.1913 109.215 111.105 111.0483 106.1928 110.9308 108.1922 109.2134 111.1055 111.0481 106.1928 111.4367 111.3571 113.7863 107.3722 106.7007 105.7842 113.7861 111.4376 111.3565 106.7018 105.7829 107.3722 111.0755 111.4724 112.9622 107.4884 107.2808 106.2511 111.4726 112.9625 111.0755 106.2507 107.488 107.2812 120.9784 123.7736 115.1839 120.9783 123.7739 115.1838 109.7364 112.0913 112.6381 106.9622 106.9995 108.1307 109.7364 112.0899 112.6393 106.9618 106.9996 108.1311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 37 37 37 11 11 37 37 18 18 18 38 38 38 12 12 38 38 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 13 13 5 5 5 8 8 8 6 6 6 7 7 7 5 5 15 15 5 5 5 10 10 10 6 6 6 9 9 9 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 21 22 5 21 22 1 19 1 19 6 23 24 6 23 24 2 20 2 20 8 13 8 13 10 15 10 15 3 21 22 3 21 22 7 14 7 14 9 16 9 16 4 23 24 4 23 24 6 14 6 14 25 26 27 25 26 27 28 29 30 28 29 30 6 16 6 16 31 32 33 31 32 33 34 35 36 34 35 36 39 40 41 39 40 41 42 43 44 42 43 44 -110.3969 127.4973 12.3217 49.7285 -72.3773 172.4472 -9.3119 173.492 -168.3275 14.4764 -110.3861 127.5067 12.3316 49.7355 -72.3717 172.4533 -9.3171 173.4872 -168.3288 14.4755 -0.4154 179.7563 -179.977 0.1948 -0.6107 179.3771 178.952 -1.0601 91.534 -148.0749 -30.1168 -88.0306 32.3605 150.3186 -0.4162 179.7516 -179.9766 0.1912 -0.6099 179.3784 178.9516 -1.0601 91.5364 -148.0708 -30.1126 -88.027 32.3658 150.324 0.9276 -179.2361 -179.2399 0.5965 119.3634 -120.7719 -1.3302 -60.4663 59.3983 178.84 -1.3218 119.3739 -120.7613 178.8445 -60.4598 59.4051 1.122 -178.8664 -178.866 1.1455 108.8381 -131.3163 -11.7611 -71.174 48.6716 168.2268 -131.3207 -11.7657 108.8341 48.6677 168.2226 -71.1776 -4.4158 114.2777 -123.5042 172.6922 -68.6144 53.6037 -4.4307 114.2614 -123.5201 172.6768 -68.6311 53.5874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12492 LenP2D= 39423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.77D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00070 0.00126 0.00234 0.00551 0.00584 0.00717 0.00721 0.00791 0.00871 0.00888 0.01055 0.01405 0.01415 0.01492 0.01525 0.01638 0.01682 0.01818 0.01910 0.02013 0.02090 0.02268 0.03697 0.04068 0.05438 0.05619 0.06350 0.06361 0.06808 0.06949 0.06958 0.06984 0.06993 0.07021 0.07177 0.07228 0.07316 0.07394 0.07604 0.07871 0.10019 0.10121 0.13346 0.13471 0.15017 0.15594 0.15788 0.15981 0.15986 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16042 0.16048 0.16125 0.16150 0.16169 0.16201 0.16269 0.16391 0.16632 0.21413 0.21983 0.22389 0.22704 0.24069 0.24961 0.24985 0.24999 0.25001 0.25004 0.25023 0.25382 0.25673 0.26707 0.30807 0.31192 0.31326 0.31505 0.31751 0.31842 0.31931 0.32036 0.32176 0.32387 0.32786 0.32884 0.32996 0.33091 0.33314 0.33380 0.33473 0.33563 0.33617 0.33637 0.33758 0.33774 0.33844 0.33865 0.33871 0.33906 0.33923 0.33980 0.33987 0.34105 0.34166 0.34194 0.34484 0.38937 0.39588 0.41384 0.41637 0.44485 0.45196 0.45275 0.45618 0.47027 0.51291 0.58427 0.60162 0.81665 0.94864 RFO step: Lambda=-1.45725752D-08. 1 2 0.00033757 0.00000007 0.00000006 0.00000002 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 R37 R38 R39 R40 R41 R42 R43 R44 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.40208 2.40208 2.79811 2.61944 1.93018 2.79812 2.61944 1.93018 2.69682 2.69627 2.88765 2.69681 2.69628 2.88766 2.69530 2.87774 2.87772 2.69708 2.88434 2.88435 2.08714 2.08269 2.08713 2.08269 2.09465 2.08857 2.07760 2.07761 2.09465 2.08857 2.08679 2.09504 2.08125 2.09503 2.08125 2.08680 2.88472 2.88472 2.08580 2.08543 2.08614 2.08580 2.08542 2.08614 2.14084 2.05657 2.08422 2.14086 2.05657 2.08420 2.09968 2.08830 2.09505 2.09968 2.08829 2.09505 2.09181 2.12008 2.07128 2.09181 2.12007 2.07130 2.09141 2.12182 2.06990 2.09141 2.12186 2.06986 1.96624 1.90934 1.84457 1.93196 1.95324 1.85315 1.96623 1.90933 1.84456 1.93194 1.95325 1.85318 1.93930 1.93415 1.98151 1.85631 1.87199 1.87464 1.98151 1.93931 1.93414 1.87198 1.87464 1.85632 1.93813 1.95157 1.96870 1.86342 1.86761 1.86874 1.95155 1.96873 1.93811 1.86875 1.86342 1.86761 2.13336 2.13202 2.01779 2.13338 2.13201 2.01780 1.90222 1.90289 1.98335 1.87037 1.90029 1.90145 1.90222 1.90285 1.98336 1.87038 1.90029 1.90146 -2.26718 1.85934 -0.12919 0.81427 -1.34240 2.95225 -0.00605 3.13231 -3.08658 0.05178 -2.26709 1.85946 -0.12910 0.81424 -1.34241 2.95223 -0.00621 3.13237 -3.08662 0.05197 -0.01612 3.12021 3.10624 -0.04062 0.02984 -3.09954 -3.09245 0.06136 1.47320 -2.66593 -0.60247 -1.68758 0.45649 2.51994 -0.01608 3.12029 3.10631 -0.04051 0.02979 -3.09955 -3.09252 0.06133 1.47342 -2.66572 -0.60224 -1.68733 0.45671 2.52020 0.00916 -3.12735 -3.12732 0.01936 1.89083 -2.33245 -0.22099 -1.25596 0.80394 2.91540 -0.22107 1.89074 -2.33254 2.91535 -1.25602 0.80389 -0.03654 3.09317 3.09320 -0.06028 2.42408 -1.77969 0.32775 -0.70545 1.37396 -2.80178 -1.77998 0.32748 2.42382 1.37372 -2.80201 -0.70566 -1.03679 0.99944 3.12391 2.10804 -2.13892 -0.01445 -1.03703 0.99919 3.12365 2.10757 -2.13940 -0.01493 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00004 0.00005 -0.00006 -0.00009 -0.00007 0.00003 -0.00004 0.00004 -0.00003 -0.00032 -0.00033 -0.00036 -0.00033 -0.00034 -0.00037 -0.00032 -0.00035 -0.00031 -0.00025 -0.00028 -0.00024 -0.00035 -0.00037 -0.00038 -0.00038 -0.00040 -0.00041 -0.00035 -0.00036 -0.00037 -0.00034 -0.00035 -0.00036 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00006 -0.00008 0.00001 0.00008 -0.00008 0.00001 -0.00005 0.00000 0.00001 0.00007 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00010 -0.00008 0.00000 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0.00001 0.00044 0.00047 0.00040 0.00044 0.00047 0.00040 0.00033 0.00037 0.00030 0.00055 0.00059 0.00052 2.40205 2.40205 2.79814 2.61947 1.93017 2.79815 2.61947 1.93017 2.69688 2.69619 2.88766 2.69689 2.69620 2.88767 2.69525 2.87774 2.87773 2.69715 2.88436 2.88437 2.08715 2.08268 2.08715 2.08268 2.09465 2.08858 2.07761 2.07761 2.09464 2.08858 2.08677 2.09504 2.08126 2.09503 2.08126 2.08677 2.88474 2.88474 2.08578 2.08544 2.08614 2.08578 2.08543 2.08613 2.14087 2.05653 2.08423 2.14087 2.05653 2.08423 2.09969 2.08828 2.09506 2.09968 2.08831 2.09504 2.09181 2.12005 2.07131 2.09180 2.12007 2.07131 2.09141 2.12183 2.06989 2.09141 2.12185 2.06986 1.96627 1.90932 1.84455 1.93193 1.95325 1.85318 1.96625 1.90931 1.84456 1.93191 1.95327 1.85319 1.93940 1.93407 1.98151 1.85631 1.87193 1.87468 1.98152 1.93940 1.93407 1.87192 1.87468 1.85631 1.93813 1.95156 1.96869 1.86347 1.86764 1.86869 1.95154 1.96871 1.93810 1.86870 1.86348 1.86765 2.13338 2.13204 2.01776 2.13339 2.13204 2.01775 1.90227 1.90285 1.98331 1.87039 1.90031 1.90143 1.90228 1.90284 1.98330 1.87039 1.90031 1.90145 -2.26702 1.85952 -0.12902 0.81428 -1.34236 2.95228 -0.00619 3.13217 -3.08657 0.05179 -2.26706 1.85952 -0.12904 0.81409 -1.34251 2.95212 -0.00625 3.13212 -3.08648 0.05189 -0.01620 3.12002 3.10620 -0.04076 0.02980 -3.09956 -3.09253 0.06130 1.47341 -2.66574 -0.60227 -1.68733 0.45671 2.52018 -0.01616 3.12002 3.10629 -0.04071 0.02976 -3.09954 -3.09262 0.06126 1.47345 -2.66573 -0.60224 -1.68723 0.45677 2.52026 0.00930 -3.12704 -3.12707 0.01978 1.89111 -2.33217 -0.22070 -1.25579 0.80411 2.91558 -0.22077 1.89104 -2.33223 2.91547 -1.25590 0.80401 -0.03644 3.09322 3.09328 -0.06024 2.42404 -1.77968 0.32768 -0.70546 1.37401 -2.80182 -1.77994 0.32743 2.42380 1.37379 -2.80202 -0.70565 -1.03635 0.99991 3.12430 2.10848 -2.13845 -0.01406 -1.03670 0.99956 3.12396 2.10812 -2.13881 -0.01441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001650 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.078445e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 17 18 11 17 37 12 18 38 7 9 11 8 10 12 8 13 14 10 15 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 20 39 40 41 42 43 44 1.2711 1.2711 1.4807 1.3861 1.0214 1.4807 1.3861 1.0214 1.4271 1.4268 1.5281 1.4271 1.4268 1.5281 1.4263 1.5228 1.5228 1.4272 1.5263 1.5263 1.1045 1.1021 1.1045 1.1021 1.1084 1.1052 1.0994 1.0994 1.1084 1.1052 1.1043 1.1086 1.1014 1.1086 1.1014 1.1043 1.5265 1.5265 1.1038 1.1036 1.1039 1.1038 1.1036 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 17 12 12 18 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 3 3 3 5 5 21 4 4 4 6 6 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 1 1 3 2 2 4 17 17 17 39 39 40 18 18 18 42 42 43 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 37 37 18 38 38 9 11 11 10 12 12 8 13 13 7 14 14 10 15 15 9 16 16 5 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 19 19 4 20 20 39 40 41 40 41 41 42 43 44 43 44 44 122.6613 117.833 119.4171 122.6622 117.8329 119.4159 120.3028 119.6507 120.0373 120.3029 119.6503 120.0376 119.852 121.4715 118.6758 119.8516 121.4712 118.6765 119.8288 121.5712 118.5964 119.8288 121.5735 118.5941 112.6572 109.397 105.6859 110.6931 111.9121 106.1779 112.6566 109.3968 105.6854 110.6921 111.913 106.1794 111.1138 110.8185 113.5324 106.3588 107.2572 107.4088 113.5324 111.114 110.8183 107.2564 107.4092 106.3592 111.0469 111.8166 112.798 106.7659 107.0061 107.0709 111.8158 112.7998 111.0454 107.0712 106.7659 107.0063 122.2327 122.156 115.6111 122.2334 122.1551 115.6112 108.9894 109.0273 113.6374 107.1643 108.8785 108.9451 108.9893 109.0255 113.6381 107.1647 108.8785 108.9459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 37 37 37 11 11 37 37 18 18 18 38 38 38 12 12 38 38 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 5 5 13 13 5 5 5 8 8 8 6 6 6 7 7 7 5 5 15 15 5 5 5 10 10 10 6 6 6 9 9 9 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 5 21 22 5 21 22 1 19 1 19 6 23 24 6 23 24 2 20 2 20 8 13 8 13 10 15 10 15 3 21 22 3 21 22 7 14 7 14 9 16 9 16 4 23 24 4 23 24 6 14 6 14 25 26 27 25 26 27 28 29 30 28 29 30 6 16 6 16 31 32 33 31 32 33 34 35 36 34 35 36 39 40 41 39 40 41 42 43 44 42 43 -129.8996 106.5321 -7.4023 46.6543 -76.914 169.1517 -0.3466 179.468 -176.8481 2.9665 -129.8944 106.539 -7.3967 46.6524 -76.9142 169.1501 -0.3558 179.4717 -176.8501 2.9774 -0.9238 178.7747 177.9743 -2.3272 1.7097 -177.5905 -177.1841 3.5156 84.4079 -152.7463 -34.5192 -96.691 26.1548 144.3819 -0.9212 178.7794 177.9783 -2.3211 1.7071 -177.591 -177.1881 3.5138 84.4208 -152.7347 -34.5058 -96.6767 26.1677 144.3966 0.5249 -179.184 -179.182 1.1091 108.3368 -133.6396 -12.6618 -71.9612 46.0624 167.0402 -12.6665 108.3312 -133.6447 167.0375 -71.9648 46.0593 -2.0935 177.2254 177.2275 -3.4536 138.8896 -101.969 18.7785 -40.419 78.7224 -160.5301 -101.9852 18.7634 138.8749 78.7083 -160.5431 -40.4316 -59.4034 57.2638 178.9867 120.7818 -122.5509 -0.828 -59.4175 57.2492 178.9722 120.7548 -122.5785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,16,19,20,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44O1O1NNC3C3C3C3C3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s3s5;s4s6;s7;s8;s9;s10;s1s3;s2s4;s17;s18;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.119562 0.000000 2.283269 8.518014 0.000000 8.518216 2.283268 7.426337 0.000000 3.812056 6.258604 2.469315 5.043579 0.000000 6.258796 3.811937 5.043570 2.469324 2.812108 0.000000 3.964744 5.305417 3.321333 4.560272 1.405729 2.440757 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4.593673 1.427096 2.469254 0.000000 5.783361 4.381641 4.593627 3.307679 2.469262 1.427092 1.426293 0.000000 5.339443 6.541370 3.420123 4.680524 1.426804 2.469542 2.475312 2.857045 0.000000 6.541383 5.339435 4.680631 3.420009 2.469536 1.426811 2.857038 2.475315 1.427235 0.000000 2.868336 8.188149 1.480696 6.630710 1.528079 4.374730 2.555245 3.866113 2.559985 3.869655 0.000000 8.188171 2.868374 6.630790 1.480704 4.374734 1.528082 3.866107 2.555239 3.869668 2.559998 5.902630 0.000000 3.676323 6.511532 3.456466 5.708627 2.573870 3.853041 1.522835 2.537287 3.880633 4.379610 2.978709 5.090447 0.000000 6.511479 3.676447 5.708512 3.456718 3.853045 2.573853 2.537287 1.522824 4.379606 3.880625 5.090453 2.978682 2.887893 0.000000 5.734641 7.866563 3.671639 5.860422 2.577947 3.855427 3.884550 4.382663 1.526325 2.540082 2.991990 5.096988 5.151008 5.905364 0.000000 7.866574 5.734660 5.860563 3.671486 3.855406 2.577988 4.382663 3.884579 2.540059 1.526333 5.096947 2.992061 5.905374 5.151034 2.889425 0.000000 1.271128 9.829693 1.386148 8.644552 3.660493 6.265196 4.140483 5.487573 4.747247 5.963789 2.515787 7.724521 3.768275 6.367117 5.036617 7.209730 0.000000 9.829545 1.271128 8.644511 1.386148 6.265103 3.660470 5.487562 4.140531 5.963661 4.747136 7.724386 2.515804 6.367170 3.768492 7.209574 5.036504 9.612433 0.000000 2.451842 10.724430 2.465970 9.671494 4.843768 7.223251 5.276899 6.501122 5.774583 6.919180 3.869768 8.602765 4.904164 7.307492 5.946901 8.077313 1.526527 10.627247 0.000000 10.724260 2.451831 9.671434 2.465972 7.223168 4.843768 6.501202 5.277056 6.919000 5.774418 8.602619 3.869783 7.307706 4.904605 8.077039 5.946641 10.627219 1.526527 11.753088 0.000000 3.471009 8.784990 2.120984 7.016900 2.178905 4.870312 3.430931 4.611956 2.689335 4.088899 1.104469 6.374518 4.004992 5.936728 2.578859 5.075150 3.142604 8.194985 4.421280 8.976006 0.000000 2.360615 8.400984 2.071115 6.965604 2.192406 4.883137 2.737141 4.125823 3.415553 4.602155 1.102111 6.386500 2.654499 5.129185 3.974209 5.910609 2.533028 7.943122 4.044219 8.720657 1.764313 0.000000 8.785034 3.471073 7.016998 2.120984 4.870312 2.178891 4.611916 3.430878 4.088933 2.689378 6.374523 1.104464 5.936670 4.004883 5.075247 2.579022 8.195139 3.142658 8.976190 4.421294 6.742281 6.999353 0.000000 8.401080 2.360654 6.965746 2.071115 4.883180 2.192420 4.125806 2.737087 4.602232 3.415629 6.386549 1.102111 5.129129 2.654318 5.910738 3.974369 7.943339 2.533037 8.720882 4.044233 6.999396 6.809254 1.764326 0.000000 4.167424 6.469465 4.304475 5.732321 3.233640 4.265103 2.182604 2.937302 4.479149 4.888379 3.588884 5.391778 1.108442 3.000345 5.756597 6.382628 4.530325 6.256453 5.766636 7.005080 4.487510 3.014242 6.341042 5.451283 0.000000 4.221642 6.317656 4.051357 5.886019 3.370985 4.130369 2.176443 2.756700 4.564850 4.871138 3.875583 5.167593 1.105223 2.656440 5.891192 6.377817 4.224898 6.392164 5.094233 7.443037 4.948681 3.647256 6.020730 4.971084 1.772076 0.000000 2.586530 7.589775 2.758815 6.685284 2.725886 4.664018 2.205603 3.470271 4.142756 4.934861 2.534628 6.006304 1.099420 3.969179 5.177946 6.433991 2.792118 7.419224 3.989200 8.345601 3.581663 2.044624 6.770800 6.097915 1.777757 1.776888 0.000000 7.589714 2.586649 6.685204 2.759126 4.664020 2.725877 3.470269 2.205596 4.934863 4.142757 6.006302 2.534597 3.969176 1.099423 6.433995 5.177991 7.419199 2.792409 8.345448 3.989721 6.770846 6.097929 3.581562 2.044355 3.984342 3.739666 5.055194 0.000000 6.469574 4.167689 5.732230 4.304714 4.265120 3.233590 2.937332 2.182597 4.888351 4.479097 5.391829 3.588827 3.000398 1.108442 6.382588 5.756564 6.256493 4.530619 7.004906 5.767147 6.341112 5.451458 4.487309 3.014099 3.326761 2.372680 3.984410 1.777750 0.000000 6.317449 4.221660 5.885809 4.051637 4.130368 3.370991 2.756681 2.176430 4.871155 4.564875 5.167575 3.875571 2.656399 1.105222 6.377822 5.891256 6.391959 4.225083 7.442634 5.094725 6.020815 4.971103 4.948621 3.647042 2.372590 2.521739 3.739619 1.776894 1.772080 0.000000 6.568826 7.989822 4.360632 6.014281 3.399452 4.107421 4.583964 4.866591 2.181682 2.730831 3.934901 5.136104 5.921039 6.364333 1.104283 2.607012 5.731417 7.382096 6.436772 8.321406 3.593702 4.972111 4.881417 5.940873 6.605574 6.535837 5.999387 6.791416 6.770801 6.981375 0.000000 6.281384 8.151102 4.437435 5.990967 3.204237 4.323452 4.469568 4.918052 2.194651 2.999549 3.519419 5.477604 5.718695 6.417095 1.108645 3.087940 5.741749 7.346099 6.769242 8.026249 2.866626 4.338336 5.463277 6.403294 6.153851 6.562308 5.768372 6.872909 7.034577 6.791631 1.776187 0.000000 5.044505 8.727361 2.985961 6.811790 2.731673 4.647387 4.141097 4.922936 2.201223 3.456865 2.573129 5.988201 5.178001 6.417210 1.101352 3.956139 4.288283 8.129944 5.130595 9.022809 2.008190 3.593645 6.022437 6.712091 5.847064 5.937287 4.971671 7.078781 6.788339 6.816314 1.773086 1.777340 0.000000 8.151090 6.281732 5.991025 4.437496 4.323348 3.204375 4.918036 4.469654 2.999406 2.194647 5.477445 3.519707 6.417079 5.718812 3.087724 1.108644 7.346219 5.741912 8.026516 6.769216 5.462984 6.403094 2.867013 4.338790 7.034593 6.791620 6.872849 5.768555 6.153907 6.562430 2.429395 3.496407 4.037558 0.000000 8.727396 5.044484 6.811930 2.985844 4.647422 2.731722 4.922985 4.141157 3.456891 2.201250 5.988222 2.573158 6.417279 5.178059 3.956186 1.101350 8.130102 4.288199 9.023040 5.130405 6.022437 6.712038 2.008268 3.593707 6.788459 6.816349 7.078832 4.971742 5.847022 5.937426 3.694686 4.037874 5.034338 1.777341 0.000000 7.989795 6.568615 6.014484 4.360261 4.107391 3.399410 4.866545 4.583917 2.730838 2.181673 5.136063 3.934850 6.364302 5.920977 2.607126 1.104286 7.382267 5.731042 8.321757 6.436187 4.881338 5.940675 3.593807 4.972147 6.770781 6.981335 6.791386 5.999318 6.605490 6.535802 2.388632 2.429709 3.694812 1.776188 1.773089 0.000000 3.231318 8.934253 1.021406 7.560276 2.745744 5.070169 3.621805 4.716179 3.315811 4.493812 2.155919 6.478788 4.022882 5.896119 3.417980 5.533938 2.086977 8.676558 2.594412 9.794758 2.622566 2.985262 6.721799 6.804421 4.977895 4.469915 3.490361 6.806550 5.848977 6.250455 3.872440 4.342807 2.730199 5.483790 6.523863 5.748407 0.000000 8.934078 3.231317 7.560200 1.021407 5.070071 2.745730 4.716227 3.621935 4.493617 3.315612 6.478640 2.155928 5.896272 4.023210 5.533669 3.417677 8.676503 2.086966 9.794729 2.594400 6.721629 6.804207 2.622569 2.985262 5.849167 6.250698 6.806639 3.490755 4.978178 4.470331 5.748015 5.483608 6.523631 4.342663 2.730014 3.871877 7.594349 0.000000 2.769284 11.762948 3.187708 10.634606 5.668092 8.186719 6.208514 7.487428 6.562023 7.790268 4.508439 9.600676 5.804785 8.325542 6.554525 8.894296 2.155246 11.619242 1.103757 12.701220 4.869255 4.603680 9.959511 9.767161 6.580260 6.068038 4.816001 9.373147 8.061731 8.403861 7.060307 7.290900 5.629897 8.840982 9.878200 9.040911 3.371619 10.699362 0.000000 2.756876 10.713953 3.198704 9.886367 5.327183 7.500024 5.481255 6.636721 6.367800 7.394251 4.512967 8.808334 4.873126 7.230016 6.741919 8.636100 2.155590 10.732175 1.103561 11.889803 5.226049 4.546196 9.247551 8.793536 5.718013 4.849482 3.989509 8.280843 6.791042 7.323775 7.226950 7.598224 6.019717 8.597630 9.515728 8.984967 3.364410 10.101840 1.776248 0.000000 3.369978 10.590788 2.579439 9.508131 4.834900 7.016975 5.371922 6.469572 5.542673 6.622001 4.059615 8.336319 5.265985 7.364509 5.607288 7.654675 2.213666 10.514487 1.103940 11.712395 4.549916 4.502086 8.585172 8.460672 6.235872 5.403806 4.498417 8.341571 7.032568 7.658670 5.922120 6.521238 4.807736 7.464438 8.621191 7.935951 2.256797 9.660053 1.795960 1.796547 0.000000 11.762757 2.769355 10.634467 3.187544 8.186528 5.667957 7.487438 6.208591 7.789930 6.561681 9.600433 4.508305 8.325732 5.805193 8.893835 6.554029 11.619173 2.155246 12.701188 1.103759 9.959197 9.766872 4.869065 4.603617 8.061904 8.404257 9.373274 4.816487 6.580757 6.068532 9.040342 8.840538 9.877787 7.290651 5.629424 7.059480 10.699297 3.371395 13.666898 12.831204 12.609266 0.000000 10.714061 2.756745 9.886573 3.198850 7.500226 5.327397 6.637085 5.481662 7.394336 6.367867 8.808487 4.513107 7.230533 4.873818 8.636083 6.741858 10.732413 2.155564 11.890036 1.103559 9.247679 8.793622 5.226151 4.546275 6.791511 7.324488 8.281306 3.990227 5.718790 4.850253 8.984869 8.597584 9.515774 7.598375 6.019700 7.226569 10.102115 3.364606 12.831449 11.955835 11.941205 1.776252 0.000000 10.590356 3.369975 9.507878 2.579458 7.016730 4.834834 6.469498 5.371966 6.621690 5.542426 8.335977 4.059640 7.364554 5.266312 7.654265 5.606982 10.514224 2.213673 11.712179 1.103938 8.584802 8.460213 4.550005 4.502097 7.032601 7.658896 8.341533 4.498849 6.236244 5.404191 7.935457 7.464038 8.620827 6.521136 4.807597 5.921456 9.659917 2.256798 12.609096 11.940762 11.683849 1.795960 1.796552 0.000000 0.6547870 0.1516103 0.1322212 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12308 LenP2D= 38608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.414246233617 -882.393094311860 0.021151921757 -882.711198039623 -0.318103727763 -882.723114459677 -0.011916420054 -882.884548315876 -0.161433856199 -882.915487434411 -0.030939118534 -882.916440203461 -0.000952769051 -882.916521321816 -0.000081118355 -882.916537179401 -0.000015857585 -882.916538520506 -0.000001341105 -882.916242311606 0.000296208901 -882.916246627332 -0.000004315727 -882.916246485582 0.000000141750 -882.916246692880 -0.000000207298 -882.916246700604 -0.000000007723 -882.916246701913 -0.000000001309 -882.916246702038 -0.000000000126 -882.916246702094 -0.000000000056 -882.916246702138 -0.000000000044 -882.916246702 19 8.794344283158e+02 -5.231332731933e+03 1.881836689948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32217493e-04 -2.19282014e+00 -2.60122169e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005395225 0.055947827 0.038792633 0.005368805 0.056046938 -0.038657635 0.002015036 0.011161512 0.007304277 -0.002019741 0.011178796 -0.007276044 -0.004847527 -0.002383092 0.006123979 0.004850537 -0.002369199 -0.006128620 0.003177559 0.003244642 -0.000661859 -0.003171143 0.003244190 0.000664816 -0.000922106 -0.000912743 0.002898382 0.000922699 -0.000900775 -0.002904451 -0.007443483 -0.001025532 0.014438869 0.007442386 -0.000971771 -0.014439125 -0.012723014 0.007427732 0.005037251 0.012717663 0.007438402 -0.005017935 -0.005040671 -0.007924439 0.004547861 0.005041154 -0.007913815 -0.004563552 0.005673348 -0.055107451 -0.024777565 -0.005642962 -0.055176255 0.024643337 -0.011352143 0.005299680 -0.011526983 0.011348665 0.005279266 0.011540567 0.000615595 0.008686586 -0.003547358 -0.002980294 -0.012551644 -0.010448412 -0.000617839 0.008676124 0.003565556 0.002980451 -0.012577816 0.010418744 0.004306660 0.004418101 0.001866324 0.001373921 0.004096520 -0.003377459 0.004783042 0.002043367 -0.003341526 -0.004784113 0.002031966 0.003348576 -0.004309950 0.004422384 -0.001856436 -0.001376130 0.004087209 0.003386767 -0.001112330 -0.005513186 -0.004544905 0.002762291 -0.004014379 0.000302901 0.000600455 -0.001804048 -0.001812379 -0.002761233 -0.004013606 -0.000310319 -0.000597042 -0.001810020 0.001806757 0.001113941 -0.005521463 0.004531501 -0.002715911 -0.004264142 -0.005796816 0.002715147 -0.004279842 0.005786270 0.001861671 0.000299577 0.002075861 0.004333928 -0.001452968 -0.003958678 -0.000471697 -0.005691820 0.000914121 -0.001861365 0.000304307 -0.002074711 -0.004332129 -0.001463893 0.003954394 0.000473093 -0.005691230 -0.000926976 0.056046938 0.012448220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.938659640522 -882.938682209881 -0.000022569359 -882.938682019894 0.000000189987 -882.938682284341 -0.000000264447 -882.938682313618 -0.000000029277 -882.938682314211 -0.000000000593 -882.938682314227 -0.000000000016 -882.938682314260 -0.000000000033 -882.938682314 8 8.784835066791e+02 -5.156713289625e+03 1.844945658713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726616 -18.726614 -14.027538 -14.027536 -9.999344 -9.999343 -9.932342 -9.932337 -9.914032 -9.913771 -9.910763 -9.910741 -9.908886 -9.908621 -9.902634 -9.902631 -9.899609 -9.899596 -9.881146 -9.881130 -0.940030 -0.940027 -0.842241 -0.841388 -0.786071 -0.725360 -0.722558 -0.686896 -0.673034 -0.657565 -0.650241 -0.629940 -0.625530 -0.582789 -0.577317 -0.534735 -0.534429 -0.512986 -0.498156 -0.463669 -0.451974 -0.443337 -0.418005 -0.416678 -0.414009 -0.409410 -0.394873 -0.392912 -0.381077 -0.377909 -0.373584 -0.372215 -0.363073 -0.357935 -0.355867 -0.350958 -0.349705 -0.346553 -0.343596 -0.339618 -0.334588 -0.333811 -0.326848 -0.315404 -0.311200 -0.306458 -0.289513 -0.286235 -0.283710 -0.222935 -0.215950 -0.209638 -0.200581 -0.199630 -0.194593 -0.040467 -0.031568 -0.016774 -0.015792 0.046921 0.053116 0.071935 0.075721 0.090662 0.091535 0.105090 0.105741 0.109518 0.113730 0.114543 0.119165 0.132629 0.132982 0.136824 0.137619 0.142233 0.145417 0.146905 0.152776 0.154213 0.160610 0.161964 0.165741 0.170686 0.170923 0.177506 0.183973 0.187370 0.193690 0.196474 0.199054 0.209229 0.222759 0.230149 0.240763 0.248265 0.251049 0.259343 0.261753 0.262763 0.268601 0.273214 0.279829 0.280702 0.292777 0.294834 0.296293 0.303226 0.303984 0.310853 0.320105 0.328698 0.333794 0.341658 0.348371 0.356064 0.359341 0.367764 0.373622 0.390841 0.394170 0.396555 0.397136 0.408458 0.412466 0.424046 0.426579 0.438318 0.443323 0.448722 0.451903 0.465058 0.465794 0.487862 0.494831 0.495325 0.500151 0.507982 0.517649 0.525983 0.552415 0.575211 0.583721 0.599918 0.607171 0.613460 0.616719 0.629798 0.642152 0.655690 0.664743 0.671586 0.711761 0.744476 0.750383 0.764544 0.774515 0.780038 0.798124 0.817110 0.827065 0.831001 0.833431 0.859690 0.878709 0.895349 0.910576 0.920157 0.938759 0.965319 0.967092 1.001670 1.007923 1.016310 1.029488 1.041506 1.059493 1.060459 1.061631 1.076332 1.089843 1.108085 1.114298 1.116854 1.127974 1.143681 1.151941 1.161365 1.167113 1.186106 1.197864 1.209972 1.210659 1.224364 1.240752 1.243831 1.265087 1.285730 1.299525 1.301006 1.343989 1.354381 1.393268 1.424417 1.505073 1.511822 1.705940 1.713550 22.329038 22.398411 22.399331 22.586647 22.600250 22.608249 22.609261 22.617558 22.627740 22.643570 22.659193 22.660459 22.678903 22.732985 22.752748 22.889062 31.478391 31.481946 41.563695 41.564399 29.117835 29.117835 22.045820 22.045842 15.959181 15.959187 15.956589 15.957063 15.955362 15.954520 15.953060 15.955684 15.954776 15.954200 15.955353 15.955364 15.954873 15.956303 15.954213 15.955971 2.442249 2.442313 2.075678 2.100491 1.511178 1.442960 1.536411 1.487953 1.486756 1.414444 1.398732 1.421467 1.517561 1.591605 1.512934 1.606345 1.602405 1.497655 1.459166 1.079208 1.396899 1.300845 1.443146 1.438662 1.224385 1.173855 1.084935 0.927132 1.120925 0.933123 1.056583 1.313693 1.011693 1.191268 1.161395 1.381862 1.307273 1.374845 1.022571 1.247950 2.060169 2.028287 1.249328 1.185784 1.456353 1.523197 1.082180 1.531322 1.628902 1.574068 1.958803 1.899214 1.276109 2.313136 2.115318 1.595441 1.464023 2.079375 2.077709 1.299200 1.189664 1.432735 1.176983 1.134023 1.152839 1.120084 1.156743 1.263794 1.137032 1.100736 1.333186 1.016334 0.974702 1.171212 1.177576 1.208862 1.321157 1.146151 1.048856 1.076820 1.077182 1.182439 1.139238 1.152041 1.034642 1.227491 1.106509 1.346370 1.283253 1.179509 1.567208 1.508423 1.139264 1.412332 1.709829 1.549026 1.368521 1.273877 1.362661 1.752734 1.442810 1.446239 1.470746 1.663104 1.561542 1.461573 1.721018 1.791024 1.554753 1.518500 2.102953 1.514727 1.524101 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57.399033 57.394393 80.074363 80.073994 105.845997 105.845921 8.784835066791D+02 PT13306.200S 2018-03-25T06:32:10.000+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 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.250670 -0.250669 -0.333183 -0.333180 0.139631 0.139663 0.164318 0.164298 0.185530 0.185531 -0.616747 -0.616760 -0.850220 -0.850207 -0.845498 -0.845502 0.255986 0.255996 -0.805406 -0.805412 0.221075 0.263271 0.221080 0.263264 0.224358 0.227811 0.282306 0.282299 0.224354 0.227812 0.233591 0.233754 0.233227 0.233755 0.233231 0.233591 0.299142 0.299143 0.259908 0.238520 0.239287 0.259909 0.238529 0.239282 0.00000 -9.99934 -9.93234 -9.93234 -9.91403 -9.91377 -9.91076 -9.91074 -9.90889 -9.90862 -9.90263 -9.90263 -9.89961 -9.89960 -9.88115 -9.88113 -0.94003 -0.94003 -0.84224 -0.84139 -0.78607 -0.72536 -0.72256 -0.68690 -0.67303 -0.65757 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85921 0.97040 0.86694 1.20018 1.07939 1.09922 0.43185 0.34374 0.30288 1.13252 0.85921 0.97040 0.86694 1.20008 1.07917 1.09953 0.43184 0.34329 0.30336 1.15922 0.83111 0.83002 0.69334 1.03306 1.06416 0.99926 0.24979 0.27349 0.21210 1.15922 0.83111 0.83003 0.69334 1.03315 1.06382 0.99949 0.24997 0.27291 0.21251 1.17437 0.81382 0.74539 0.45467 0.87583 0.91614 0.79552 -0.06092 -0.09009 0.20288 1.17437 0.81382 0.74539 0.45467 0.87583 0.91613 0.79552 -0.06092 -0.09002 0.20282 1.17439 0.81379 0.74969 0.45462 0.90289 0.89904 0.77524 -0.07835 -0.04331 0.19708 1.17439 0.81379 0.74969 0.45462 0.90290 0.89903 0.77526 -0.07834 -0.04325 0.19700 1.17438 0.81385 0.74706 0.45202 0.90128 0.89237 0.78690 -0.07442 -0.05702 0.20608 1.17438 0.81385 0.74706 0.45202 0.90126 0.89240 0.78688 -0.07445 -0.05715 0.20623 1.17424 0.81414 0.72206 0.73803 0.83675 0.98343 0.83939 0.06953 0.32898 0.11581 1.17424 0.81414 0.72206 0.73803 0.83676 0.98357 0.83924 0.06956 0.32909 0.11568 1.17416 0.81425 0.71786 0.76221 0.93865 0.88425 0.91734 0.24885 0.18651 0.22792 1.17416 0.81425 0.71786 0.76221 0.93867 0.88420 0.91737 0.24888 0.18646 0.22794 1.17418 0.81427 0.71963 0.74503 0.91975 0.89222 0.92066 0.23616 0.19235 0.24780 1.17418 0.81427 0.71963 0.74503 0.91973 0.89226 0.92064 0.23616 0.19240 0.24777 1.17459 0.81424 0.79597 0.22580 0.81644 0.78525 0.86689 0.10992 0.09386 0.05875 1.17459 0.81424 0.79597 0.22580 0.81639 0.78546 0.86672 0.10995 0.09363 0.05896 1.17420 0.81433 0.72673 0.71015 0.91682 0.93619 0.88256 0.21201 0.23210 0.16515 1.17420 0.81433 0.72673 0.71015 0.91682 0.93617 0.88259 0.21200 0.23204 0.16521 0.51683 0.23748 0.50652 0.21455 0.51683 0.23749 0.50652 0.21456 0.50754 0.25645 0.51006 0.25989 0.51220 0.19448 0.51219 0.19449 0.50754 0.25646 0.51006 0.25989 0.51141 0.25004 0.50782 0.25059 0.51501 0.24719 0.50783 0.25059 0.51501 0.24718 0.51141 0.25005 0.49605 0.20668 0.49605 0.20668 0.50397 0.24257 0.50408 0.24218 0.51084 0.28011 0.50397 0.24257 0.50408 0.24218 0.51084 0.28011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.286335 -0.286338 -0.345542 -0.345550 0.172399 0.172386 0.154913 0.154917 0.157505 0.157519 -0.622371 -0.622370 -0.872001 -0.871995 -0.862055 -0.862059 0.258289 0.258287 -0.770243 -0.770236 0.245693 0.278927 0.245683 0.278919 0.236009 0.230049 0.293323 0.293313 0.236008 0.230052 0.238551 0.241587 0.237800 0.241584 0.237806 0.238550 0.297272 0.297275 0.253457 0.253733 0.209051 0.253456 0.253732 0.209051 0.00000 2.13855501e-04 -2.03824409e+00 -2.55285836e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -5.1807 -0.0065 5.1807 -137.2160 -120.2736 -119.3044 -0.0360 26.9095 0.0020 -11.6180 5.3244 6.2936 -0.0360 26.9095 0.0020 0.1209 -50.6601 -0.0649 -0.1064 -127.0593 -0.1868 0.1171 -14.6862 -0.0176 35.4468 -8663.3954 -1901.1463 -539.7296 -1.3012 642.7270 -0.7958 -0.8041 -116.7468 -0.7313 -1918.5686 -1463.4622 -390.3182 -0.4419 23.3979 0.0140 0 -882.9386823 7.529E-9 1.173E-5 -8.6376882,3.9585603,4.6791279,-0.0267392,20.0065855,0.0014816 C01 [X(C16H24N2O2)] 0.0002139 -2.0382441 -0.0025529 @ -0.000001988 -0.000010847 -0.000018742 -0.000006416 -0.000005795 0.000022535 -0.000006070 -0.000007976 -0.000010785 0.000002210 -0.000005871 0.000017185 0.000005652 -0.000046364 0.000001156 -0.000003186 -0.000050240 -0.000001418 0.000031828 0.000021541 -0.000010618 -0.000035713 0.000021630 0.000007277 -0.000034062 0.000027783 0.000011699 0.000035520 0.000028569 -0.000010163 0.000003477 0.000007305 0.000000533 -0.000004312 0.000004355 0.000000819 -0.000003051 -0.000003488 -0.000002158 0.000004622 -0.000000345 0.000004638 0.000002507 -0.000014716 -0.000009492 -0.000002077 -0.000012901 0.000008077 0.000000212 0.000024859 0.000011303 0.000016342 0.000009307 -0.000024217 -0.000010667 -0.000009214 -0.000008546 0.000005458 -0.000003187 0.000010998 -0.000000625 -0.000003148 -0.000004701 -0.000002548 0.000000256 -0.000007971 0.000001573 -0.000006020 0.000003427 0.000002703 -0.000003898 0.000006501 -0.000009276 0.000004601 -0.000002163 0.000005763 -0.000002689 -0.000004153 -0.000001981 -0.000001414 0.000005035 0.000000409 0.000001072 -0.000002183 0.000008895 0.000004510 0.000002596 -0.000004988 -0.000002588 0.000003879 -0.000001309 0.000006177 0.000000920 -0.000006599 0.000003501 0.000000786 -0.000001513 0.000000351 0.000001447 0.000006602 0.000003982 -0.000001048 0.000003588 0.000002801 -0.000002367 0.000001390 0.000006622 -0.000001242 0.000003299 0.000000121 0.000000146 -0.000005523 0.000001844 -0.000000062 0.000003146 0.000001161 -0.000010809 0.000005502 0.000001687 -0.000005502 0.000004591 0.000002071 -0.000004441 -0.000003882 0.000001123 0.000010707 -0.000003858 0.000001678 0.000007592 -0.000005644 0.000001795 0.000003525 252.18339999999984 AuxInfo=1/0/N:13,14,15,16,19,20,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44O1O1NNC3C3C3C3C3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s3s5;s4s6;s7;s8;s9;s10;s1s3;s2s4;s17;s18;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000278680 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,15,16,19,20,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44O1O1NNC3C3C3C3C3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s3s5;s4s6;s7;s8;s9;s10;s1s3;s2s4;s17;s18;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17277.inp" -scrdir="/scratch/" chk=000278680-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278680 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000076 0.000022 0.016974 0.005805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.725727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.3454637689 248 576 248 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,16,19,20,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44O1O1NNC3C3C3C3C3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s3s5;s4s6;s7;s8;s9;s10;s1s3;s2s4;s17;s18;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.079068 0.000000 2.327380 8.945892 0.000000 8.945810 2.327389 7.575252 0.000000 4.093752 6.722026 2.504134 5.150127 0.000000 6.722026 4.093778 5.150174 2.504134 2.847012 0.000000 4.381588 5.783391 3.307576 4.593672 1.427096 2.469254 0.000000 5.783361 4.381642 4.593627 3.307679 2.469262 1.427091 1.426293 0.000000 5.339443 6.541370 3.420122 4.680524 1.426804 2.469542 2.475311 2.857045 0.000000 6.541383 5.339436 4.680631 3.420009 2.469536 1.426811 2.857038 2.475315 1.427236 0.000000 2.868336 8.188148 1.480696 6.630709 1.528079 4.374729 2.555245 3.866112 2.559984 3.869655 0.000000 8.188172 2.868374 6.630790 1.480703 4.374735 1.528082 3.866108 2.555239 3.869668 2.559998 5.902630 0.000000 3.676323 6.511532 3.456466 5.708627 2.573870 3.853041 1.522835 2.537287 3.880633 4.379610 2.978709 5.090448 0.000000 6.511479 3.676446 5.708512 3.456718 3.853045 2.573853 2.537287 1.522825 4.379606 3.880625 5.090453 2.978682 2.887893 0.000000 5.734641 7.866563 3.671639 5.860422 2.577948 3.855427 3.884551 4.382663 1.526325 2.540082 2.991991 5.096988 5.151008 5.905364 0.000000 7.866574 5.734661 5.860562 3.671486 3.855406 2.577988 4.382663 3.884578 2.540059 1.526333 5.096946 2.992061 5.905374 5.151034 2.889424 0.000000 1.271128 9.829693 1.386148 8.644552 3.660493 6.265196 4.140483 5.487573 4.747247 5.963789 2.515787 7.724521 3.768275 6.367117 5.036618 7.209730 0.000000 9.829545 1.271128 8.644511 1.386149 6.265103 3.660470 5.487562 4.140531 5.963662 4.747136 7.724386 2.515804 6.367169 3.768492 7.209574 5.036504 9.612433 0.000000 2.451841 10.724431 2.465970 9.671493 4.843767 7.223251 5.276899 6.501122 5.774583 6.919180 3.869768 8.602766 4.904165 7.307493 5.946901 8.077312 1.526527 10.627247 0.000000 10.724259 2.451831 9.671433 2.465973 7.223168 4.843768 6.501201 5.277056 6.919000 5.774418 8.602619 3.869782 7.307706 4.904604 8.077039 5.946641 10.627219 1.526527 11.753087 0.000000 3.471010 8.784990 2.120984 7.016899 2.178905 4.870311 3.430931 4.611955 2.689335 4.088898 1.104470 6.374518 4.004992 5.936728 2.578859 5.075149 3.142604 8.194985 4.421281 8.976005 0.000000 2.360615 8.400985 2.071116 6.965604 2.192406 4.883138 2.737141 4.125823 3.415553 4.602155 1.102111 6.386500 2.654500 5.129186 3.974209 5.910609 2.533028 7.943123 4.044219 8.720656 1.764313 0.000000 8.785034 3.471074 7.016998 2.120984 4.870313 2.178892 4.611917 3.430878 4.088933 2.689378 6.374524 1.104464 5.936670 4.004883 5.075247 2.579023 8.195140 3.142659 8.976190 4.421294 6.742282 6.999354 0.000000 8.401080 2.360653 6.965746 2.071115 4.883180 2.192420 4.125806 2.737087 4.602232 3.415630 6.386549 1.102111 5.129130 2.654318 5.910738 3.974370 7.943339 2.533037 8.720882 4.044233 6.999396 6.809254 1.764327 0.000000 4.167424 6.469466 4.304476 5.732321 3.233640 4.265103 2.182604 2.937303 4.479149 4.888379 3.588884 5.391778 1.108442 3.000345 5.756597 6.382628 4.530325 6.256453 5.766636 7.005079 4.487511 3.014242 6.341043 5.451283 0.000000 4.221641 6.317656 4.051356 5.886019 3.370984 4.130369 2.176442 2.756700 4.564850 4.871137 3.875582 5.167593 1.105223 2.656441 5.891191 6.377817 4.224897 6.392164 5.094233 7.443037 4.948681 3.647256 6.020731 4.971084 1.772076 0.000000 2.586530 7.589776 2.758815 6.685284 2.725886 4.664018 2.205603 3.470272 4.142756 4.934861 2.534628 6.006305 1.099420 3.969179 5.177946 6.433991 2.792118 7.419224 3.989199 8.345601 3.581663 2.044624 6.770801 6.097916 1.777757 1.776888 0.000000 7.589714 2.586650 6.685204 2.759127 4.664020 2.725877 3.470269 2.205596 4.934864 4.142758 6.006302 2.534598 3.969175 1.099423 6.433996 5.177992 7.419199 2.792409 8.345448 3.989721 6.770846 6.097929 3.581564 2.044356 3.984342 3.739666 5.055194 0.000000 6.469574 4.167689 5.732230 4.304715 4.265119 3.233590 2.937332 2.182597 4.888351 4.479097 5.391828 3.588827 3.000398 1.108442 6.382588 5.756565 6.256493 4.530619 7.004906 5.767147 6.341112 5.451458 4.487310 3.014100 3.326761 2.372680 3.984410 1.777750 0.000000 6.317449 4.221660 5.885809 4.051636 4.130368 3.370990 2.756681 2.176430 4.871155 4.564875 5.167575 3.875571 2.656399 1.105222 6.377822 5.891256 6.391959 4.225082 7.442634 5.094724 6.020815 4.971104 4.948621 3.647042 2.372590 2.521739 3.739620 1.776894 1.772080 0.000000 6.568826 7.989822 4.360631 6.014280 3.399451 4.107420 4.583964 4.866590 2.181682 2.730830 3.934900 5.136104 5.921039 6.364333 1.104282 2.607011 5.731417 7.382096 6.436772 8.321405 3.593701 4.972110 4.881417 5.940873 6.605574 6.535836 5.999386 6.791415 6.770800 6.981374 0.000000 6.281384 8.151101 4.437435 5.990966 3.204238 4.323452 4.469568 4.918052 2.194651 2.999548 3.519419 5.477604 5.718695 6.417095 1.108645 3.087939 5.741749 7.346099 6.769242 8.026248 2.866626 4.338337 5.463277 6.403294 6.153852 6.562308 5.768372 6.872909 7.034577 6.791630 1.776186 0.000000 5.044506 8.727361 2.985961 6.811790 2.731673 4.647387 4.141098 4.922935 2.201223 3.456865 2.573130 5.988201 5.178001 6.417211 1.101352 3.956138 4.288283 8.129944 5.130596 9.022808 2.008190 3.593645 6.022438 6.712091 5.847064 5.937286 4.971671 7.078781 6.788339 6.816314 1.773085 1.777340 0.000000 8.151091 6.281732 5.991026 4.437496 4.323349 3.204375 4.918037 4.469654 2.999407 2.194648 5.477446 3.519708 6.417080 5.718812 3.087725 1.108644 7.346219 5.741913 8.026516 6.769217 5.462984 6.403094 2.867013 4.338791 7.034594 6.791620 6.872850 5.768556 6.153908 6.562430 2.429395 3.496407 4.037558 0.000000 8.727396 5.044484 6.811930 2.985843 4.647423 2.731722 4.922985 4.141157 3.456891 2.201250 5.988221 2.573158 6.417279 5.178059 3.956185 1.101351 8.130102 4.288200 9.023039 5.130404 6.022436 6.712038 2.008268 3.593707 6.788458 6.816349 7.078832 4.971742 5.847022 5.937425 3.694686 4.037874 5.034338 1.777341 0.000000 7.989795 6.568615 6.014485 4.360260 4.107392 3.399411 4.866545 4.583917 2.730839 2.181674 5.136063 3.934851 6.364302 5.920978 2.607126 1.104286 7.382268 5.731043 8.321757 6.436187 4.881338 5.940675 3.593807 4.972147 6.770781 6.981335 6.791386 5.999319 6.605491 6.535802 2.388632 2.429708 3.694811 1.776188 1.773089 0.000000 3.231317 8.934253 1.021406 7.560275 2.745743 5.070169 3.621805 4.716178 3.315810 4.493812 2.155919 6.478789 4.022882 5.896120 3.417979 5.533937 2.086977 8.676558 2.594412 9.794758 2.622566 2.985262 6.721800 6.804422 4.977895 4.469915 3.490361 6.806550 5.848977 6.250455 3.872439 4.342807 2.730200 5.483791 6.523863 5.748407 0.000000 8.934078 3.231317 7.560199 1.021407 5.070071 2.745729 4.716227 3.621935 4.493617 3.315612 6.478640 2.155927 5.896272 4.023210 5.533668 3.417676 8.676503 2.086966 9.794728 2.594400 6.721629 6.804207 2.622569 2.985262 5.849167 6.250697 6.806639 3.490755 4.978178 4.470331 5.748014 5.483608 6.523631 4.342662 2.730013 3.871877 7.594349 0.000000 2.769284 11.762949 3.187708 10.634606 5.668092 8.186719 6.208514 7.487428 6.562022 7.790268 4.508440 9.600676 5.804785 8.325542 6.554525 8.894295 2.155246 11.619242 1.103757 12.701220 4.869256 4.603680 9.959512 9.767162 6.580260 6.068038 4.816001 9.373148 8.061731 8.403861 7.060307 7.290901 5.629898 8.840983 9.878200 9.040912 3.371619 10.699362 0.000000 2.756875 10.713953 3.198704 9.886366 5.327182 7.500024 5.481254 6.636721 6.367799 7.394251 4.512966 8.808334 4.873126 7.230016 6.741919 8.636099 2.155589 10.732175 1.103561 11.889802 5.226049 4.546195 9.247552 8.793536 5.718013 4.849482 3.989509 8.280843 6.791041 7.323775 7.226949 7.598223 6.019717 8.597630 9.515727 8.984967 3.364410 10.101839 1.776248 0.000000 3.369978 10.590789 2.579439 9.508131 4.834900 7.016975 5.371922 6.469572 5.542673 6.622001 4.059616 8.336320 5.265986 7.364509 5.607289 7.654675 2.213666 10.514488 1.103940 11.712395 4.549917 4.502087 8.585173 8.460673 6.235872 5.403806 4.498417 8.341571 7.032568 7.658671 5.922121 6.521239 4.807737 7.464439 8.621191 7.935952 2.256798 9.660053 1.795959 1.796547 0.000000 11.762758 2.769355 10.634468 3.187545 8.186529 5.667957 7.487438 6.208592 7.789931 6.561682 9.600433 4.508305 8.325732 5.805193 8.893836 6.554030 11.619173 2.155246 12.701189 1.103760 9.959197 9.766873 4.869066 4.603617 8.061904 8.404257 9.373275 4.816487 6.580758 6.068532 9.040342 8.840538 9.877788 7.290652 5.629424 7.059481 10.699297 3.371395 13.666899 12.831204 12.609267 0.000000 10.714062 2.756744 9.886573 3.198850 7.500227 5.327397 6.637085 5.481662 7.394336 6.367867 8.808487 4.513106 7.230533 4.873818 8.636083 6.741858 10.732413 2.155564 11.890036 1.103558 9.247679 8.793623 5.226151 4.546274 6.791511 7.324488 8.281307 3.990227 5.718791 4.850253 8.984868 8.597584 9.515774 7.598375 6.019700 7.226570 10.102115 3.364606 12.831449 11.955835 11.941206 1.776252 0.000000 10.590356 3.369974 9.507878 2.579458 7.016731 4.834834 6.469499 5.371967 6.621691 5.542426 8.335977 4.059640 7.364554 5.266312 7.654265 5.606983 10.514225 2.213672 11.712180 1.103938 8.584802 8.460214 4.550005 4.502097 7.032601 7.658896 8.341533 4.498849 6.236244 5.404191 7.935457 7.464038 8.620827 6.521136 4.807597 5.921457 9.659917 2.256799 12.609096 11.940762 11.683850 1.795960 1.796551 0.000000 C16H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,16,19,20,11,12,7,8,9,10,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:44O1O1NNC3C3C3C3C3C3CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s3s5;s4s6;s7;s8;s9;s10;s1s3;s2s4;s17;s18;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6547870 0.1516103 0.1322212 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= 14196 NPrTT= 71368 LenC2= 12308 LenP2D= 38608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.441381948838 -882.302319447497 0.139062501341 -882.717082829362 -0.414763381866 -882.714055594590 0.003027234772 -882.864764218557 -0.150708623967 -882.937650942883 -0.072886724326 -882.938799242754 -0.001148299871 -882.938889399575 -0.000090156820 -882.938897926205 -0.000008526631 -882.938637511086 0.000260415119 -882.938639496640 -0.000001985554 -882.938637887160 0.000001609480 -882.938641263802 -0.000003376642 -882.938641391369 -0.000000127568 -882.938641393392 -0.000000002023 -882.938641393652 -0.000000000260 -882.938641393658 -0.000000000005 -882.938641394 17 8.784837379205e+02 -5.156713836892e+03 1.844945993809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.58D+02 8.72D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.27D+02 1.72D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.87D-01 3.98D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.93D-05 7.92D-04. 71 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.83D-09 7.05D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.52D-13 7.17D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 9.78D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.585 -0.002 207.582 5.533 0.001 140.135 376.907 0.000 396.925 39.451 0.000 255.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5495.300S 2018-03-25T06:55:14.000+02:00 -18.72662 -18.72661 -14.02753 -14.02753 -9.99934 -9.99934 -9.93234 -9.93234 -9.91402 -9.91376 -9.91076 -9.91074 -9.90888 -9.90861 -9.90263 -9.90263 -9.89961 -9.89959 -9.88114 -9.88113 -0.94003 -0.94003 -0.84224 -0.84139 -0.78607 -0.72536 -0.72255 -0.68690 -0.67303 -0.65756 -0.65024 -0.62994 -0.62553 -0.58279 -0.57731 -0.53473 -0.53443 -0.51298 -0.49815 -0.46366 -0.45197 -0.44333 -0.41800 -0.41668 -0.41401 -0.40941 -0.39487 -0.39291 -0.38108 -0.37791 -0.37358 -0.37221 -0.36307 -0.35793 -0.35587 -0.35096 -0.34970 -0.34655 -0.34360 -0.33962 -0.33459 -0.33381 -0.32685 -0.31540 -0.31120 -0.30646 -0.28951 -0.28623 -0.28371 -0.22293 -0.21595 -0.20963 -0.20058 -0.19963 -0.19459 -0.04046 -0.03156 -0.01677 -0.01579 0.04692 0.05312 0.07194 0.07573 0.09067 0.09154 0.10509 0.10574 0.10952 0.11373 0.11455 0.11917 0.13264 0.13298 0.13683 0.13762 0.14224 0.14542 0.14691 0.15279 0.15422 0.16061 0.16197 0.16575 0.17068 0.17093 0.17751 0.18397 0.18737 0.19369 0.19648 0.19906 0.20923 0.22276 0.23016 0.24077 0.24828 0.25107 0.25936 0.26176 0.26276 0.26860 0.27322 0.27983 0.28071 0.29278 0.29485 0.29629 0.30323 0.30401 0.31086 0.32011 0.32870 0.33380 0.34166 0.34835 0.35607 0.35934 0.36776 0.37363 0.39083 0.39418 0.39656 0.39712 0.40848 0.41247 0.42406 0.42659 0.43832 0.44330 0.44873 0.45189 0.46506 0.46580 0.48789 0.49485 0.49533 0.50017 0.50801 0.51767 0.52599 0.55243 0.57522 0.58374 0.59993 0.60719 0.61346 0.61673 0.62981 0.64215 0.65569 0.66475 0.67158 0.71176 0.74449 0.75037 0.76456 0.77450 0.78004 0.79812 0.81714 0.82707 0.83101 0.83344 0.85971 0.87872 0.89535 0.91058 0.92016 0.93877 0.96532 0.96709 1.00167 1.00793 1.01631 1.02949 1.04151 1.05950 1.06046 1.06163 1.07633 1.08985 1.10809 1.11430 1.11686 1.12797 1.14369 1.15195 1.16135 1.16713 1.18613 1.19787 1.20996 1.21066 1.22437 1.24076 1.24385 1.26511 1.28572 1.29953 1.30101 1.34399 1.35438 1.39327 1.42442 1.50508 1.51183 1.70594 1.71355 22.32905 22.39841 22.39933 22.58665 22.60026 22.60825 22.60926 22.61756 22.62774 22.64357 22.65920 22.66047 22.67891 22.73299 22.75276 22.88907 31.47839 31.48195 41.56369 41.56440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.286332 -0.286336 -0.345516 -0.345523 0.172335 0.172321 0.154994 0.154995 0.157561 0.157576 -0.622350 -0.622348 -0.872011 -0.872004 -0.862074 -0.862079 0.258269 0.258269 -0.770233 -0.770228 0.245683 0.278927 0.245673 0.278918 0.235995 0.230036 0.293321 0.293309 0.235994 0.230039 0.238550 0.241577 0.237797 0.241575 0.237803 0.238549 0.297260 0.297262 0.253449 0.253728 0.209047 0.253447 0.253728 0.209048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.286332 -0.286336 -0.048256 -0.048261 0.172335 0.172321 0.154994 0.154995 0.157561 0.157576 -0.097741 -0.097757 -0.112659 -0.112662 -0.144150 -0.144153 0.258269 0.258269 -0.054009 -0.054005 0.00000 1.58829162e-04 2.03821237e+00 -2.68083477e-04 2.56584803e+02 -1.56604298e-03 2.07582049e+02 5.53255692e+00 1.47731707e-03 1.40135200e+02 -12.1733 -4.3832 -0.0006 -0.0005 -0.0004 5.7301 25.7151 26.4002 36.4397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7016 26.3886 36.4319 42.2617 53.7875 66.2877 77.0804 79.5998 106.2735 108.4416 127.3781 135.6481 145.5685 153.1101 158.6730 189.7028 201.2612 209.5117 210.5876 274.5091 341.1287 350.2524 354.2852 369.1728 387.2318 413.4837 439.0682 446.3235 454.3364 468.3935 501.1768 547.3879 553.1295 564.4886 567.6067 586.2263 596.6489 608.7964 608.9449 621.0425 632.3660 681.8511 771.0844 784.6274 811.5133 886.2149 896.6738 965.7033 968.3028 977.5065 985.6327 995.4467 1013.9990 1018.6665 1039.6329 1040.2474 1044.4043 1047.9672 1052.1936 1058.6951 1063.6111 1067.7492 1083.1034 1095.5072 1100.1346 1213.7691 1220.7774 1248.5039 1249.6562 1253.2712 1316.6698 1342.2218 1342.4689 1353.0509 1386.4640 1386.6905 1395.8946 1400.2896 1406.0343 1412.2699 1412.2917 1426.0214 1449.6675 1449.6705 1461.7726 1463.6656 1465.4216 1466.0806 1471.3522 1472.7523 1477.1298 1478.8908 1485.9157 1490.7871 1495.4390 1506.6540 1533.0035 1537.5702 1579.8844 1586.3936 1610.9534 1611.6456 2968.9577 2970.6436 2971.8216 2973.5014 2995.0066 2995.0251 3015.2165 3015.4907 3042.9730 3048.4797 3049.0417 3054.2655 3074.7694 3074.9988 3092.2347 3096.0615 3097.2143 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