Gaussian 09 GINC-KIMIK2030 CBGUSER 000217731 EM64L-G09RevD.01 30-Nov-2017 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 300.2261999999998 0 1 AuxInfo=1/0/N:15,17,9,8,24,22,23,20,21,16,12,6,13,18,11,5,19,14,10,7,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50OO1NNCCC3CCC3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s4s5;s6;s5;s4;s10;s10;s11;s1s13;s8;s12s14;s11;s1;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s3;s8;s8;s9;s9;s9;s4;s12;s13;s15;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13155.inp" -scrdir="/scratch/" chk=000217731.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217731 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 16 16 14 14 12 12 12 12 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 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 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 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 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 7 5 6 28 7 10 34 7 9 25 8 26 27 15 29 30 31 32 33 11 12 13 17 16 35 14 36 16 37 38 39 40 41 42 43 19 44 45 20 21 22 46 23 47 24 48 24 49 50 1.3791 1.4608 1.2196 1.4908 1.4969 1.0277 1.3964 1.4355 1.0276 1.5529 1.5288 1.1248 1.5379 1.1126 1.1114 1.5253 1.1092 1.1076 1.1024 1.0936 1.0969 1.426 1.4025 1.3924 1.4951 1.398 1.098 1.4096 1.0882 1.3963 1.0962 1.0964 1.0968 1.0843 1.1001 1.0997 1.0995 1.5042 1.1068 1.1055 1.4032 1.4012 1.3971 1.0879 1.3976 1.0919 1.3991 1.0887 1.3983 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 5 5 6 7 7 10 3 3 3 7 7 9 3 3 3 8 8 26 2 2 4 6 6 6 15 15 29 5 5 5 31 31 32 4 4 11 10 10 13 10 10 16 11 11 14 1 1 13 8 8 8 37 37 38 12 12 14 11 11 11 41 41 42 1 1 1 19 19 44 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 28 28 10 34 34 7 9 25 9 25 25 8 26 27 26 27 27 4 5 5 15 29 30 29 30 30 31 32 33 32 33 33 11 12 12 13 17 17 16 35 35 14 36 36 13 16 16 37 38 39 38 39 39 14 40 40 41 42 43 42 43 43 19 44 45 44 45 45 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 117.4495 112.7444 109.7326 109.9513 125.5828 117.7989 116.0564 108.8907 114.1827 108.9721 109.0405 106.1814 109.2686 109.0976 108.0203 112.954 109.8872 110.1205 106.6934 123.3832 121.4543 115.0166 111.0838 109.6474 110.3285 110.0435 109.8743 105.727 110.6829 111.9183 112.187 107.9078 105.6271 108.2272 118.866 121.1578 119.9664 119.1312 121.589 119.2797 120.9247 119.9724 119.101 119.7658 121.3938 118.8395 112.41 125.9453 121.6446 111.8898 111.7923 111.0186 107.4729 107.2361 107.1771 118.5643 119.2675 122.1682 111.7076 111.4918 112.2231 108.137 106.4295 106.5471 105.3903 108.5387 108.1869 111.3323 112.5775 110.5617 119.0583 120.8938 120.0386 119.7619 120.4401 119.798 119.8842 119.4687 120.6443 120.2391 119.8122 119.9485 120.1618 119.8012 120.0369 119.9132 120.0144 120.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 18 18 14 14 14 6 6 6 28 28 28 5 5 5 28 28 28 10 10 34 34 7 7 34 34 3 3 9 9 25 25 3 3 3 7 7 7 25 25 25 3 3 3 26 26 26 27 27 27 6 6 6 29 29 29 30 30 30 4 4 12 12 4 4 11 11 10 10 17 17 10 10 10 13 13 13 10 10 35 35 11 11 36 36 1 1 13 13 1 1 44 44 45 45 18 18 21 21 18 18 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 16 19 44 45 7 9 25 7 9 25 8 26 27 8 26 27 2 5 2 5 11 12 11 12 2 4 2 4 2 4 31 32 33 31 32 33 31 32 33 15 29 30 15 29 30 15 29 30 37 38 39 37 38 39 37 38 39 13 17 13 17 16 35 16 35 14 36 14 36 41 42 43 41 42 43 14 40 14 40 1 16 1 16 12 40 12 40 20 21 20 21 20 21 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 -178.6282 1.4778 -178.8718 -59.5138 60.4921 -159.2629 78.6207 -43.8522 77.8186 -44.2979 -166.7707 -177.4109 63.1705 -54.5929 -54.6146 -174.0332 68.2035 5.1178 -179.2226 176.1527 -8.1877 163.8856 -17.2506 -7.2878 171.576 -145.1339 39.1145 -19.9555 164.2929 97.6668 -78.0848 172.4793 -67.1109 54.7741 50.445 170.8548 -67.2603 -65.2099 55.2 177.0849 -176.7173 -54.8688 61.1836 -58.4633 63.3852 179.4376 58.7849 -179.3666 -63.3141 -60.2175 60.3884 -179.9847 178.1651 -61.229 58.3979 62.1452 -177.2489 -57.622 178.2436 -1.6858 -0.6341 179.4365 -178.486 2.0096 0.3655 -179.139 0.441 -179.9008 -179.628 0.0302 -55.0968 66.0236 -174.5361 124.9739 -113.9057 5.5346 0.0971 -179.8256 179.6058 -0.317 -179.8769 0.0222 0.4562 -179.6447 179.5892 -0.4904 -0.2956 179.6248 -156.6836 24.4246 85.8308 -93.061 -38.97 142.1381 -178.6442 1.4195 0.2574 -179.6789 178.919 -1.687 0.0379 179.4319 -0.299 179.8571 179.6377 -0.2062 -0.2932 179.7501 -179.68 0.3634 0.0451 -179.8661 179.8888 -0.0224 0.2524 -179.8366 -179.7911 0.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 14213 LenP2D= 43322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00216 0.00313 0.00365 0.00414 0.00427 0.00581 0.00767 0.00888 0.01113 0.01505 0.01516 0.01658 0.01793 0.01859 0.01915 0.02023 0.02057 0.02069 0.02082 0.02088 0.02095 0.02101 0.02108 0.02109 0.02113 0.02116 0.02117 0.02128 0.02160 0.02444 0.03478 0.03549 0.03712 0.04194 0.04813 0.04902 0.05414 0.05535 0.05548 0.05553 0.05644 0.05706 0.06388 0.06883 0.07137 0.07239 0.07410 0.08299 0.09021 0.11455 0.11855 0.12198 0.12754 0.13856 0.14071 0.15867 0.15980 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16014 0.16027 0.16040 0.16058 0.16112 0.16617 0.19316 0.20427 0.21994 0.21998 0.22040 0.22128 0.22457 0.23075 0.23243 0.23335 0.23675 0.24119 0.24404 0.24667 0.24928 0.25057 0.25460 0.26452 0.27193 0.28751 0.29818 0.30025 0.31317 0.32167 0.32353 0.32514 0.32615 0.32697 0.32857 0.32944 0.33030 0.33090 0.33318 0.33421 0.33657 0.33737 0.33785 0.33890 0.34029 0.34088 0.34148 0.34216 0.34471 0.34670 0.34917 0.34960 0.35001 0.35046 0.35122 0.35427 0.36360 0.37502 0.39830 0.40024 0.40942 0.41663 0.41927 0.43162 0.43379 0.43688 0.44318 0.45369 0.45473 0.45751 0.45838 0.45941 0.46303 0.47769 0.49954 0.64900 0.87864 RFO step: Lambda=-2.25341597D-08. 1 2 3 0.00888449 0.00003930 0.00000000 0.00001990 0.00000022 0.00000022 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 R45 R46 R47 R48 R49 R50 R51 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D113 D114 D115 D116 D117 D118 2.66254 2.77129 2.40250 2.82266 2.81036 1.94901 2.60595 2.68160 1.96641 2.94805 2.92016 2.09531 2.91262 2.09228 2.10957 2.91710 2.09284 2.09766 2.08322 2.08818 2.09139 2.70887 2.67742 2.66008 2.87107 2.66714 2.06427 2.67554 2.06924 2.67219 2.09033 2.09011 2.08738 2.06657 2.09375 2.09430 2.08293 2.86887 2.10173 2.09792 2.67874 2.67464 2.66894 2.07461 2.67154 2.06655 2.67301 2.07085 2.67168 2.07122 2.07078 2.04470 2.02942 1.92898 1.92998 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-0.00001 -0.00006 -0.00020 -0.00033 -0.00002 -0.00015 0.00024 0.00029 0.00038 0.00043 -0.00887 -0.00966 -0.00922 -0.01002 -0.00900 -0.00979 -0.00102 -0.00103 -0.00024 -0.00025 0.00089 0.00110 0.00010 0.00031 0.00016 0.00002 0.00018 0.00004 0.00011 0.00006 -0.00011 -0.00016 0.00005 -0.00003 0.00019 0.00011 -0.00019 -0.00011 -0.00013 -0.00006 2.66249 2.77100 2.40254 2.82267 2.81038 1.94891 2.60579 2.68162 1.96638 2.94806 2.92031 2.09523 2.91261 2.09226 2.10957 2.91701 2.09285 2.09770 2.08321 2.08821 2.09141 2.70890 2.67741 2.66008 2.87106 2.66716 2.06428 2.67555 2.06925 2.67220 2.09034 2.09015 2.08741 2.06659 2.09376 2.09432 2.08296 2.86901 2.10172 2.09797 2.67880 2.67457 2.66891 2.07465 2.67163 2.06651 2.67308 2.07087 2.67163 2.07122 2.07079 2.04475 2.02972 1.92934 1.93022 2.26044 1.91316 2.10958 1.93902 1.98874 1.87622 1.92405 1.83862 1.88967 1.93836 1.88349 1.95953 1.90939 1.90549 1.86560 2.21205 2.11546 1.95537 1.96132 1.89714 1.90757 1.92425 1.91032 1.86041 1.91716 1.93278 1.93315 1.90464 1.87819 1.89683 2.05952 2.13088 2.09278 2.07141 2.11144 2.10033 2.10577 2.07022 2.10719 2.11751 2.10048 2.06519 2.01071 2.18096 2.09151 1.94161 1.93887 1.93936 1.88039 1.88064 1.88026 2.08737 2.07365 2.12216 1.95252 1.95179 1.93399 1.87144 1.87496 1.87521 1.90290 1.90414 1.91944 1.92578 1.92803 1.88341 2.07818 2.12348 2.08113 2.10382 2.09207 2.08729 2.09796 2.07602 2.10912 2.09563 2.09131 2.09621 2.10157 2.08836 2.09326 2.08620 2.09763 2.09935 3.12719 -0.01813 -3.10394 -0.99970 1.06284 -2.36742 1.72981 -0.36423 1.69628 -0.48967 -2.58370 3.13454 1.04180 -1.00969 -0.92960 -3.02234 1.20936 -0.00724 3.10804 3.13278 -0.03513 -3.14078 0.00130 0.00254 -3.13857 -3.00143 0.16482 -0.77969 2.38655 1.25526 -1.86168 3.08215 -1.09602 1.00974 0.88827 2.99329 -1.18413 -1.11460 0.99042 3.09619 -3.13136 -0.99664 1.02746 -1.05410 1.08062 3.10472 0.98190 3.11662 -1.14246 -1.05189 1.04285 3.13591 3.11199 -1.07646 1.01661 1.07090 -3.11755 -1.02448 3.14057 -0.00100 -0.00149 3.14012 -3.14134 0.00070 0.00075 -3.14040 0.00059 3.13975 -3.14102 -0.00186 -1.04708 1.05257 -3.13893 2.09454 -2.08900 0.00268 0.00092 -3.13874 -3.14113 0.00240 3.13914 0.00107 -0.00007 -3.13814 -3.13953 0.00007 -0.00182 3.13778 -2.82660 0.34516 1.36568 -1.74575 -0.71545 2.45631 -3.10213 0.04225 0.01003 -3.12877 3.10672 -0.04822 -0.00465 3.12359 -0.00741 -3.14143 3.13140 -0.00262 -0.00336 3.13750 -3.13134 0.00951 -0.00067 -3.13718 3.13333 -0.00318 0.00603 -3.14065 -3.13482 0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.044308 0.008880 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.113680e-07 Optimization completed on the basis of negligible forces. -- 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 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 7 5 6 28 7 10 34 7 9 25 8 26 27 15 29 30 31 32 33 11 12 13 17 16 35 14 36 16 37 38 39 40 41 42 43 19 44 45 20 21 22 46 23 47 24 48 24 49 50 1.409 1.4665 1.2713 1.4937 1.4872 1.0314 1.379 1.419 1.0406 1.56 1.5453 1.1088 1.5413 1.1072 1.1163 1.5437 1.1075 1.11 1.1024 1.105 1.1067 1.4335 1.4168 1.4077 1.5193 1.4114 1.0924 1.4158 1.095 1.4141 1.1062 1.106 1.1046 1.0936 1.108 1.1083 1.1022 1.5181 1.1122 1.1102 1.4175 1.4154 1.4123 1.0978 1.4137 1.0936 1.4145 1.0958 1.4138 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 5 5 6 7 7 10 3 3 3 7 7 9 3 3 3 8 8 26 2 2 4 6 6 6 15 15 29 5 5 5 31 31 32 4 4 11 10 10 13 10 10 16 11 11 14 1 1 13 8 8 8 37 37 38 12 12 14 11 11 11 41 41 42 1 1 1 19 19 44 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 6 28 28 10 34 34 7 9 25 9 25 25 8 26 27 26 27 27 4 5 5 15 29 30 29 30 30 31 32 33 32 33 33 11 12 12 13 17 17 16 35 35 14 36 36 13 16 16 37 38 39 38 39 39 14 40 40 41 42 43 42 43 43 19 44 45 44 45 45 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 117.1526 116.2772 110.5221 110.58 129.5145 109.6179 120.8676 111.0736 113.9917 107.4459 110.2738 105.3276 108.2795 111.0631 107.9098 112.2796 109.3995 109.1732 106.8906 126.7382 121.2151 112.0283 112.3685 108.6946 109.3002 110.248 109.4573 106.6003 109.8464 110.74 110.7655 109.1293 107.609 108.6765 117.9997 122.0956 119.9047 118.6842 120.976 120.3398 120.6541 118.6179 120.728 121.326 120.3473 118.3266 115.2044 124.9622 119.833 111.2452 111.0805 111.1174 107.7414 107.7541 107.7363 119.5978 118.8091 121.593 111.8633 111.8344 110.8081 107.2248 107.4348 107.4387 109.022 109.0829 109.9802 110.3452 110.4776 107.9139 119.0886 121.6488 119.2392 120.5409 119.864 119.5949 120.2055 118.9479 120.842 120.0696 119.8252 120.1037 120.4093 119.6567 119.934 119.5326 120.1849 120.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 18 18 14 14 14 6 6 6 28 28 28 5 5 5 28 28 28 10 10 34 34 7 7 34 34 3 3 9 9 25 25 3 3 3 7 7 7 25 25 25 3 3 3 26 26 26 27 27 27 6 6 6 29 29 29 30 30 30 4 4 12 12 4 4 11 11 10 10 17 17 10 10 10 13 13 13 10 10 35 35 11 11 36 36 1 1 13 13 1 1 44 44 45 45 18 18 21 21 18 18 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 16 19 44 45 7 9 25 7 9 25 8 26 27 8 26 27 2 5 2 5 11 12 11 12 2 4 2 4 2 4 31 32 33 31 32 33 31 32 33 15 29 30 15 29 30 15 29 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-40.4765 141.2976 -177.6808 2.4799 0.5884 -179.2508 177.9511 -2.826 -0.2722 178.9507 -0.4337 -179.9918 179.406 -0.1521 -0.1987 179.7621 -179.4067 0.5541 -0.0413 -179.7455 179.5156 -0.1886 0.3563 -179.9398 -179.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:15,17,9,8,24,22,23,20,21,16,12,6,13,18,11,5,19,14,10,7,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50OO1NNCCC3CCC3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s4s5;s6;s5;s4;s10;s10;s11;s1s13;s8;s12s14;s11;s1;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s3;s8;s8;s9;s9;s9;s4;s12;s13;s15;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.472283 0.000000 8.246508 3.552387 0.000000 5.592609 2.304637 2.777966 0.000000 8.001051 2.423897 1.490839 2.488989 0.000000 9.555801 4.853590 1.496906 4.085112 2.487757 0.000000 6.545884 1.219602 2.476491 1.396359 1.552852 3.804599 0.000000 10.040715 6.024527 2.472316 4.924100 3.825281 1.537923 4.925624 0.000000 8.996350 2.751321 2.535179 3.767087 1.528792 3.218479 2.509485 4.538408 0.000000 4.158879 2.908192 4.153409 1.435533 3.869243 5.476509 2.518601 6.178144 5.009454 0.000000 3.614875 4.301395 4.844688 2.463905 4.922413 6.051705 3.767907 6.455196 6.178491 1.426023 0.000000 3.709101 2.790086 5.141623 2.472034 4.525324 6.511877 2.994913 7.363375 5.387245 1.402454 2.449147 0.000000 2.317525 5.243357 6.215876 3.733494 6.216044 7.443370 4.936120 7.815422 7.396976 2.430127 1.392395 2.804404 0.000000 1.379101 5.152910 6.897679 4.221683 6.622206 8.218096 5.172027 8.769456 7.634118 2.786484 2.423705 2.402245 1.409553 0.000000 11.404425 7.343808 3.831922 6.281782 5.011608 2.525750 6.253379 1.525288 5.598165 7.555609 7.793796 8.748859 9.148785 10.143873 0.000000 2.472293 4.109148 6.460520 3.754119 5.918194 7.832119 4.388211 8.589770 6.760189 2.436507 2.833443 1.398026 2.449814 1.396279 9.983710 0.000000 4.805542 5.098952 4.527582 2.902492 5.023018 5.504076 4.262324 5.604030 6.398667 2.549990 1.495089 3.828705 2.492051 3.789525 6.850379 4.328397 0.000000 1.460752 6.945909 9.202643 6.501842 8.775017 10.561248 7.252748 11.166251 9.616875 5.087399 4.845766 4.272674 3.669210 2.427545 12.555770 2.877050 6.152507 0.000000 2.358565 8.432283 10.539784 7.857946 10.195652 11.875226 8.690532 12.388858 11.080316 6.426008 5.973395 5.729391 4.659709 3.657697 13.761057 4.345401 7.129296 1.504236 0.000000 3.644673 9.310275 11.643171 8.980590 11.232166 13.021780 9.697666 13.568510 12.000650 7.563576 7.225097 6.729849 5.948158 4.859040 14.973048 5.336309 8.424443 2.506438 1.403238 0.000000 2.676714 9.106804 10.841296 8.198338 10.633842 12.096266 9.194888 12.496953 11.659435 6.777655 6.065279 6.328238 4.686578 4.033118 13.806754 5.025200 7.008836 2.527982 1.401241 2.429223 0.000000 4.748038 10.676108 12.897323 10.241838 12.544117 14.256253 11.020913 14.739256 13.352549 8.812301 8.350002 8.054948 7.014894 6.054098 16.127066 6.660438 9.449444 3.792452 2.422289 1.397143 2.798219 0.000000 4.055357 10.500028 12.180179 9.565584 12.013137 13.418554 10.582769 13.761498 13.047716 8.149987 7.372327 7.724149 5.985774 5.416000 15.053239 6.415337 8.215861 3.807754 2.422460 2.800038 1.397609 2.421547 0.000000 4.914235 11.216441 13.145221 10.505642 12.903041 14.441376 11.422999 14.830784 13.836913 9.072277 8.416582 8.491451 7.033413 6.288382 16.166743 7.122662 9.359702 4.302291 2.798339 2.424548 2.423271 1.399121 1.398266 0.000000 8.304301 2.968655 2.139674 2.870468 1.124826 2.617230 2.156412 4.081815 2.176553 4.220932 5.244471 4.861411 6.527549 6.936315 5.037616 6.236247 5.312506 9.075807 10.486543 11.564847 10.867824 12.864750 12.244578 13.177790 0.000000 9.543251 5.071924 2.123451 4.138286 2.746072 1.112601 3.989395 2.183395 3.692023 5.506973 6.051869 6.550333 7.431164 8.217114 2.763897 7.853230 5.489750 10.559870 11.858036 13.049972 12.016531 14.268394 13.332911 14.401015 2.411501 0.000000 10.384848 5.130107 2.184829 4.827360 2.755158 1.111374 4.253452 2.185470 2.942551 6.250436 6.968134 7.150136 8.351466 9.025739 2.769595 8.513518 6.533924 11.309616 12.669864 13.767725 12.971080 15.037448 14.313711 15.292481 2.870355 1.784212 0.000000 8.384129 3.728959 1.027735 3.193267 2.076889 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8.993844 11.163013 12.777230 9.619258 13.320625 11.884757 7.646556 7.565356 6.602611 6.403122 5.118487 14.609758 5.245634 8.922595 2.728523 2.182760 1.097837 3.440195 2.175191 3.916840 3.440894 11.571992 12.564231 13.643168 11.866943 12.583956 13.621240 11.656119 12.972718 11.706852 9.781096 7.010321 6.625825 15.388226 14.481285 15.073860 4.539156 9.492887 9.612851 8.927739 3.025109 2.539603 0.000000 2.403264 9.010296 10.111628 7.758398 10.180541 10.986639 8.858525 11.124254 11.309365 6.378598 5.548816 6.073043 4.159983 3.683532 12.204211 4.839038 6.421368 2.762233 2.167358 3.430264 1.093571 3.920109 2.186246 3.448741 10.538213 10.693308 12.031027 10.447491 10.171917 11.530309 11.442598 12.272746 11.201405 8.172747 6.992800 3.711273 13.161919 11.990029 12.443573 5.013933 7.227134 7.031133 5.987596 3.322126 3.693538 4.337468 0.000000 5.846776 11.629791 13.809890 11.223269 13.484596 14.927847 11.960860 15.344657 14.278337 9.830740 9.524503 8.913765 8.223078 7.107471 16.580086 7.515167 10.744335 4.706205 3.447569 2.176033 3.922469 1.095847 3.438788 2.180965 13.882341 14.685013 15.850882 14.073179 14.521941 15.658657 14.099370 15.357474 14.085687 11.930466 9.416623 8.174273 17.428491 16.417221 16.954867 6.924421 11.370439 11.446495 10.547464 5.057469 4.808173 2.499556 5.015894 0.000000 4.814612 11.487601 12.596757 10.271900 12.696331 13.438410 11.371346 13.491742 13.816770 8.891892 8.026295 8.541674 6.635798 6.164986 14.514237 7.249356 8.786267 4.735007 3.442710 3.915069 2.175609 3.437939 1.096040 2.178666 13.046556 13.131461 14.498371 12.910108 12.498672 13.887549 13.937850 14.784589 13.681703 10.662877 9.417396 6.062802 15.507962 14.277309 14.673906 7.257386 9.568401 9.391856 8.215118 5.251376 5.515359 5.012847 2.516735 4.346593 0.000000 6.121647 12.615548 14.251639 11.770980 14.159023 15.227081 12.718743 15.430450 15.135617 10.353057 9.722402 9.714531 8.325452 7.522444 16.548946 8.318142 10.698574 5.454500 3.937225 3.442706 3.447074 2.181804 2.182207 1.095809 14.533624 14.942539 16.237998 14.537239 14.495917 15.786593 15.112341 16.168268 14.962002 12.314196 10.425963 7.962494 17.492661 16.338223 16.788986 8.010554 11.412937 11.364825 10.263574 5.908718 5.935938 4.345905 4.356548 2.515103 2.513286 0.000000 0.6145276 0.0666210 0.0607541 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= 265 267 267 268 270 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 14277 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 266 267 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.81709101950 -1035.88264912777 -0.065558108270 -1036.14500008667 -0.262350958893 -1035.16228355758 0.982716529091 -1036.20329685101 -1.041013293431 -1036.29997218701 -0.096675336004 -1036.30121282398 -0.001240636972 -1036.30147535046 -0.000262526476 -1036.30152299928 -0.000047648818 -1036.30166674628 -0.000143747003 -1036.30166551334 0.000001232939 -1036.30166732726 -0.000001813922 -1036.30166732471 0.000000002555 -1036.30166736735 -0.000000042645 -1036.30166737249 -0.000000005134 -1036.30166737259 -0.000000000106 -1036.30166737261 -0.000000000013 -1036.30166737 17 1.031896256644e+03 -6.158462793981e+03 2.217530486964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71068589e-01 3.76421125e-01 6.90866553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 6 6 6 6 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 1 1 0.011692515 -0.000326023 -0.000478910 0.020217555 -0.025581048 -0.062357634 -0.008905554 -0.014727686 0.010368637 0.006469325 0.006219558 0.002615438 0.007997401 0.003176041 0.004148847 0.011419774 0.005824086 0.001464914 -0.017234368 0.017516558 0.059323905 0.002466283 -0.001758149 0.001039712 -0.001724522 -0.008894058 -0.008122041 -0.013488983 -0.002115339 0.001334482 -0.001958150 0.000491162 0.000749399 -0.004755037 -0.010679640 -0.012486875 -0.002590881 -0.004116532 -0.005571183 0.001433749 0.006823666 0.010153215 -0.004246525 0.004918269 0.004134021 0.001641425 -0.000508056 -0.001636344 -0.005655170 0.006198679 0.006641498 -0.003261103 0.005117797 0.007552130 -0.005359854 -0.003839482 -0.009188021 -0.000729237 -0.000861140 -0.002676965 -0.006542933 -0.000024528 0.008287147 0.008144396 -0.000903498 -0.007350124 0.002003939 0.001707677 0.008384594 0.010255656 0.001829131 0.002293382 0.000570999 0.009680389 -0.002666327 0.000549075 0.002706687 -0.001633728 -0.002412560 0.000870400 -0.001564170 0.001084091 0.003281085 -0.001945616 -0.000103676 -0.002574962 -0.001307105 -0.000676006 -0.000330624 -0.002333708 0.000352494 -0.001247946 0.000673724 -0.007093514 -0.000197018 0.002889664 0.002169036 0.006225893 -0.001103849 -0.006936534 -0.000298325 -0.006736306 0.001666148 0.003918133 0.004850937 0.001997807 0.001909101 0.002148868 -0.004921927 -0.001515781 -0.004225807 0.001368770 -0.004875103 0.003865560 -0.001368642 0.004823127 0.002898216 0.003278943 -0.002908401 -0.004109385 -0.004806679 0.002213781 -0.001114286 -0.004644311 -0.002406418 0.003900995 0.002856712 -0.000127570 0.000231982 -0.000302832 -0.002794519 -0.003529183 0.002750539 -0.003095639 -0.004114670 -0.002011183 -0.001187259 -0.005771645 -0.000765026 0.000290069 -0.000317860 0.003699968 -0.000009787 -0.003366632 0.001246259 0.001088276 0.004571269 0.005162349 0.001074966 0.001185836 0.062357634 0.009111972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.31906003597 -1036.31923684960 -0.000176813627 -1036.31923685423 -0.000000004638 -1036.31931767045 -0.000080816221 -1036.31931761586 0.000000054594 -1036.31931806737 -0.000000451512 -1036.31931814180 -0.000000074430 -1036.31931818110 -0.000000039295 -1036.31931818271 -0.000000001614 -1036.31931818290 -0.000000000186 -1036.31931818290 0.000000000000 -1036.31931818 11 1.031000560179e+03 -6.142856422382e+03 2.210149098562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785649 -18.725584 -14.020735 -14.005553 -9.988821 -9.956055 -9.954142 -9.944239 -9.937444 -9.934064 -9.915596 -9.914599 -9.907443 -9.904773 -9.904463 -9.902854 -9.902549 -9.898547 -9.897697 -9.897678 -9.895484 -9.895171 -9.892003 -9.891355 -0.962420 -0.936739 -0.855459 -0.835289 -0.776949 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1.17433 0.81401 0.75677 0.36258 0.81071 0.88675 0.89030 -0.07182 0.04085 0.02556 1.17437 0.81394 0.75119 0.39925 0.91501 0.83349 0.83759 -0.08403 0.03445 0.01804 1.17434 0.81399 0.74804 0.57624 0.91512 0.85071 0.85967 0.03397 0.19453 0.19327 1.17432 0.81402 0.74535 0.57335 0.91539 0.85883 0.86341 0.12589 0.25162 0.25301 1.17444 0.81401 0.77450 0.29570 0.75893 0.88769 0.89149 -0.06565 0.04698 0.04254 1.17425 0.81439 0.72454 0.68462 0.89455 0.92096 0.88753 0.17919 0.22599 0.17043 1.17430 0.81409 0.74363 0.55423 0.92613 0.85633 0.85958 0.03636 0.20321 0.19435 1.17419 0.81428 0.72126 0.74244 0.92069 0.90574 0.90569 0.24285 0.20709 0.21005 1.17436 0.81410 0.74165 0.67661 0.83663 0.88007 0.88805 0.07781 0.14637 0.15963 1.17439 0.81393 0.75492 0.42134 0.89197 0.79771 0.89591 -0.15333 0.14370 -0.14207 1.17438 0.81408 0.74987 0.55052 0.91586 0.79613 0.90330 0.04619 0.24414 0.20502 1.17439 0.81402 0.75146 0.56792 0.93692 0.78435 0.89055 0.10210 0.21547 0.16318 1.17442 0.81415 0.75544 0.51748 0.92441 0.78296 0.89536 0.07458 0.20867 0.07947 1.17442 0.81413 0.75567 0.51852 0.91388 0.78393 0.90379 -0.03451 0.23342 0.15504 1.17442 0.81417 0.75543 0.52778 0.93511 0.78346 0.88369 0.13306 0.20456 0.02977 0.51268 0.24611 0.51584 0.26932 0.51370 0.29533 0.50257 0.23179 0.51244 0.27433 0.51330 0.29626 0.50501 0.22637 0.51082 0.27246 0.50921 0.28075 0.46981 0.12604 0.50519 0.19085 0.51330 0.23558 0.51031 0.27902 0.51018 0.27777 0.51070 0.26589 0.51683 0.23462 0.50773 0.26356 0.50764 0.26371 0.51124 0.24998 0.51051 0.26678 0.51271 0.26683 0.51611 0.25701 0.51272 0.22016 0.51631 0.25829 0.51617 0.25910 0.51602 0.25662 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 45 46 47 48 49 50 O O N N C C C C 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 H H -0.290569 -0.267068 -0.403312 -0.460681 -0.177952 -0.329984 0.140688 -0.376551 -0.708745 0.309970 0.306695 -0.359878 -0.575179 0.379364 -0.676445 -0.362209 -0.844280 -0.395280 0.401519 -0.399490 -0.400360 -0.226939 -0.218292 -0.241448 0.241209 0.214840 0.190971 0.265638 0.213240 0.190442 0.268616 0.216722 0.210036 0.404149 0.303962 0.251121 0.210676 0.212045 0.223406 0.248551 0.228716 0.228649 0.238778 0.222715 0.220459 0.226886 0.267112 0.225402 0.224729 0.227357 0.00000 -1.25350737e+00 8.21920360e-01 7.84246420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1861 2.0891 1.9934 4.2999 -106.8642 -147.5158 -142.9640 -13.5283 -11.1696 1.6892 25.5838 -15.0678 -10.5160 -13.5283 -11.1696 1.6892 -64.1038 8.8441 43.7385 -6.8439 20.2436 13.6555 39.7326 13.1425 20.9149 44.2893 -18015.4821 -909.5140 -1785.6347 277.5725 275.5186 392.6041 -479.0337 311.1259 -466.4003 -3663.9581 -3539.3236 -448.5397 -14.6572 78.7187 89.2258 0 -1036.3193182 8.171E-9 9.415E-6 19.0209399,-11.2025463,-7.8183936,-10.0579284,-8.3043532,1.2558745 C01 [X(C20H26N2O2)] -1.2535074 0.8219204 0.7842464 @ 0.000008678 0.000016687 -0.000006222 0.000002230 0.000005270 0.000012137 -0.000004010 0.000011851 0.000005341 0.000048551 -0.000004680 0.000031447 -0.000029103 -0.000009259 -0.000028690 -0.000012917 0.000000897 0.000006404 -0.000011839 -0.000013911 -0.000015066 0.000009323 0.000002515 -0.000007162 0.000000255 0.000005469 0.000012674 -0.000000409 -0.000009569 -0.000012341 0.000010096 -0.000001019 0.000005432 -0.000011869 0.000009640 0.000015849 -0.000009745 -0.000003809 -0.000028357 0.000003173 -0.000005462 0.000011364 -0.000005396 0.000009750 0.000005971 -0.000009622 0.000000970 -0.000005483 -0.000000794 0.000006487 0.000012093 -0.000000851 -0.000018212 0.000009905 -0.000005681 0.000005139 0.000020491 0.000007167 -0.000008310 0.000004934 0.000005216 0.000006454 -0.000016275 -0.000012469 -0.000001982 -0.000004866 0.000005555 -0.000004263 -0.000013398 -0.000009536 0.000003168 0.000004036 -0.000002288 -0.000005477 0.000012136 0.000001456 -0.000001908 0.000003552 0.000009683 0.000001312 0.000000095 0.000007042 0.000002007 0.000002405 0.000002388 -0.000000007 0.000004456 -0.000002093 0.000000081 -0.000000583 0.000002157 -0.000001489 0.000005091 0.000005148 -0.000003335 0.000000272 0.000000669 -0.000004645 0.000006139 -0.000015394 0.000012171 -0.000005070 0.000006511 -0.000004734 -0.000002795 0.000001470 0.000003141 0.000003875 0.000003869 0.000003684 0.000002646 0.000002067 0.000001730 -0.000001153 0.000004428 0.000002355 -0.000007374 -0.000004575 -0.000002446 -0.000001351 0.000006505 0.000001120 -0.000008562 -0.000004443 0.000007421 -0.000011336 0.000006035 -0.000012096 0.000004251 0.000002388 0.000000701 -0.000011681 -0.000002522 0.000006141 -0.000001859 -0.000000056 -0.000004279 -0.000000957 -0.000001333 -0.000001230 -0.000002975 -0.000002830 -0.000002994 -0.000001480 -0.000000220 0.000000098 -0.000004436 -0.000002069 -0.000001140 -0.000003522 300.2261999999998 AuxInfo=1/0/N:15,17,9,8,24,22,23,20,21,16,12,6,13,18,11,5,19,14,10,7,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50OO1NNCCC3CCC3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s4s5;s6;s5;s4;s10;s10;s11;s1s13;s8;s12s14;s11;s1;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s3;s8;s8;s9;s9;s9;s4;s12;s13;s15;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000217731 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:15,17,9,8,24,22,23,20,21,16,12,6,13,18,11,5,19,14,10,7,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50OO1NNCCC3CCC3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s4s5;s6;s5;s4;s10;s10;s11;s1s13;s8;s12s14;s11;s1;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s3;s8;s8;s9;s9;s9;s4;s12;s13;s15;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32337.inp" -scrdir="/scratch/" chk=000217731-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 000217731 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 16 16 14 14 12 12 12 12 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 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 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 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| 0.000187 0.000050 0.077579 0.024493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.978879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.3874272040 292 680 292 88 88 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 50 50 50 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 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:15,17,9,8,24,22,23,20,21,16,12,6,13,18,11,5,19,14,10,7,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50OO1NNCCC3CCC3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s4s5;s6;s5;s4;s10;s10;s11;s1s13;s8;s12s14;s11;s1;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s3;s8;s8;s9;s9;s9;s4;s12;s13;s15;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.725630 0.000000 8.145252 3.703964 0.000000 5.654568 2.369677 2.626786 0.000000 8.058303 2.470995 1.493686 2.439089 0.000000 9.183682 4.879014 1.487177 3.836761 2.531732 0.000000 6.657231 1.271347 2.518050 1.379007 1.560044 3.750003 0.000000 9.512623 6.127913 2.496975 4.640538 3.875322 1.541294 4.906900 0.000000 9.075446 2.935021 2.548729 3.644007 1.545283 3.471948 2.547998 4.749986 0.000000 4.237360 3.043334 3.990531 1.419044 3.830669 5.137333 2.530920 5.764365 4.943204 0.000000 3.699541 4.451970 4.580909 2.445091 4.830046 5.556759 3.774163 5.822299 6.028873 1.433473 0.000000 3.767142 2.958665 5.089335 2.481457 4.576941 6.285674 3.052328 7.069917 5.477616 1.416829 2.467263 0.000000 2.385110 5.424967 5.985217 3.727164 6.157865 6.950797 4.966227 7.162904 7.306221 2.444049 1.407653 2.815503 0.000000 1.408955 5.380729 6.769295 4.250852 6.649535 7.838886 5.253948 8.251165 7.679253 2.832204 2.461387 2.441941 1.415834 0.000000 10.740223 7.391537 3.875382 6.007795 5.092809 2.563078 6.216162 1.543661 5.915602 7.104507 7.101937 8.398541 8.395296 9.516014 0.000000 2.503618 4.309985 6.391026 3.767379 5.974863 7.551993 4.461363 8.211067 6.872655 2.457343 2.851246 1.411391 2.448698 1.414062 9.517765 0.000000 4.920693 5.218482 4.141290 2.882050 4.848195 4.868577 4.238881 4.772557 6.110749 2.570010 1.519304 3.865479 2.539754 3.850821 5.983104 4.370512 0.000000 1.466502 7.168412 9.129158 6.540226 8.840793 10.226479 7.346361 10.697316 9.747589 5.141085 4.913057 4.302798 3.724922 2.453913 11.945999 2.892322 6.254161 0.000000 2.430359 8.682498 10.508137 7.955257 10.298756 11.564191 8.825310 11.935416 11.233374 6.540824 6.125805 5.796472 4.808615 3.742946 13.144957 4.391633 7.333331 1.518139 0.000000 3.731423 9.526747 11.639798 9.051226 11.324679 12.754087 9.809022 13.193525 12.155425 7.657219 7.380462 6.758559 6.110371 4.945400 14.437479 5.353681 8.645640 2.531121 1.417528 0.000000 2.782432 9.427093 10.836999 8.390529 10.798281 11.784228 9.404646 11.999774 11.850016 6.980809 6.299118 6.481195 4.906661 4.173847 13.125556 5.142235 7.296564 2.561812 1.415356 2.443892 0.000000 4.870815 10.921270 12.931569 10.363740 12.672649 14.012832 11.170574 14.383384 13.533239 8.956332 8.567738 8.120943 7.238278 6.181263 15.594917 6.710713 9.747441 3.836693 2.457393 1.412343 2.826645 0.000000 4.186513 10.834950 12.213952 9.791960 12.204877 13.136623 10.817501 13.296867 13.259676 8.385111 7.655187 7.891545 6.254263 5.582114 14.389268 6.542905 8.572604 3.855368 2.452582 2.819049 1.413717 2.443581 0.000000 5.057371 11.520625 13.198652 10.700318 13.080158 14.193122 11.632257 14.435189 14.047686 9.281729 8.692075 8.622361 7.303986 6.451793 15.576665 7.224185 9.719260 4.358764 2.841417 2.448973 2.453729 1.414496 1.413792 0.000000 8.491772 2.815855 2.110351 3.026644 1.108792 2.538872 2.139542 4.042571 2.166135 4.342168 5.340957 5.011540 6.639305 7.096441 5.003035 6.390877 5.361271 9.236331 10.690013 11.724435 11.169237 13.065630 12.570742 13.458538 0.000000 8.973800 4.839094 2.109567 3.831071 2.770237 1.107187 3.777253 2.176025 3.958976 5.038143 5.461140 6.131575 6.804685 7.650660 2.807799 7.359936 4.859218 9.988301 11.310796 12.515888 11.502007 13.759738 12.845322 13.915292 2.392297 0.000000 10.163917 5.271123 2.171806 4.659048 2.828809 1.116334 4.287540 2.179899 3.328402 6.028115 6.574277 7.076969 7.975375 8.795687 2.776411 8.401041 5.952752 11.149122 12.522963 13.675243 12.801661 14.960948 14.167355 15.193013 2.699849 1.786137 0.000000 8.450567 4.152045 1.031373 3.111986 2.091641 2.086566 3.035583 2.668259 2.588717 4.394102 4.909761 5.488291 6.287673 7.097433 4.124094 6.756300 4.401606 9.451256 10.814888 11.922057 11.156518 13.209410 12.522281 13.489234 2.929699 2.976491 2.541330 0.000000 8.675970 6.097091 2.711053 4.265296 4.125184 2.167104 4.834391 1.107482 5.210928 5.191458 5.025341 6.563258 6.303785 7.475710 2.189229 7.587399 3.840231 9.922448 11.096535 12.390307 11.079499 13.536307 12.347610 13.520877 4.362200 2.507631 3.089442 2.946963 0.000000 9.861132 6.425441 2.736987 4.990247 4.151668 2.176860 5.220073 1.110034 4.738244 6.120849 6.176033 7.420575 7.510788 8.604212 2.180970 8.564891 5.110932 11.050992 12.289511 13.519834 12.383111 14.714594 13.677022 14.791428 4.538580 3.091098 2.542311 2.469175 1.777955 0.000000 9.152237 2.591713 3.485349 4.015128 2.181710 4.391218 2.711799 5.757197 1.102394 5.175038 6.417125 5.431874 7.599730 7.778234 6.875893 6.805626 6.726678 9.669805 11.179867 12.011667 11.903242 13.410561 13.313852 14.017624 2.522552 4.699009 4.224869 3.636463 6.178491 5.817238 0.000000 10.082775 3.955833 2.848135 4.532746 2.195077 3.331948 3.512416 4.584621 1.105019 5.895081 6.896290 6.516285 8.222502 8.679593 5.551378 7.918818 6.804637 10.798062 12.277457 13.226072 12.851990 14.598463 14.260618 15.083074 2.490178 3.903495 2.841373 2.835563 5.257312 4.524345 1.798535 0.000000 8.938704 3.271860 2.812091 3.746761 2.196678 3.943829 2.865794 4.974964 1.106714 4.940855 5.948612 5.486623 7.186077 7.573383 6.269987 6.822021 6.018687 9.627787 11.090387 11.986878 11.719714 13.355128 13.115367 13.880876 3.095040 4.608725 3.897554 2.462877 5.365622 4.746015 1.782767 1.796973 0.000000 6.216438 3.192224 1.942097 1.040580 2.360356 3.050820 1.986967 3.662424 3.669840 2.147481 2.652175 3.421050 4.052183 4.852233 5.056220 4.602413 2.489954 7.245119 8.594700 9.760182 8.895774 11.029382 10.272164 11.264360 2.968819 3.149949 3.985100 2.437591 3.238318 4.020662 4.291672 4.381615 3.757457 0.000000 4.675706 2.217622 5.108639 2.704979 4.294837 6.331679 2.740641 7.309853 4.999961 2.164080 3.448793 1.092362 3.907707 3.438114 8.629515 2.181935 4.732095 4.974245 6.491616 7.310904 7.309536 8.705789 8.704906 9.330695 4.672461 6.183190 6.985775 5.522811 6.954650 7.647850 4.758060 6.060068 5.081028 3.740889 0.000000 2.554403 6.469995 6.652544 4.617819 7.003455 7.508979 5.922111 7.517358 8.186385 3.444980 2.176702 3.910218 1.094996 2.162142 8.673144 3.429591 2.752807 4.017194 4.801229 6.165800 4.595920 7.140295 5.836778 7.004518 7.483385 7.370235 8.576424 6.912524 6.564030 7.851097 8.558567 9.055167 8.034142 4.767765 5.002512 0.000000 11.602204 7.687763 4.212623 6.586760 5.280401 2.835615 6.584089 2.200895 5.862602 7.792796 7.936573 9.028462 9.272689 10.333226 1.106152 10.224268 6.901698 12.760159 14.008968 15.271082 14.056688 16.464328 15.345090 16.502923 5.129701 3.187013 2.590896 4.387624 3.114903 2.545888 6.803930 5.303945 6.262072 5.689731 9.146478 9.619127 0.000000 10.615202 7.420873 4.200637 6.059959 5.264902 2.829811 6.287682 2.198727 6.258110 7.089486 7.080175 8.341896 8.326853 9.416647 1.106036 9.423816 6.022532 11.798673 12.976948 14.283204 12.923819 15.422370 14.173499 15.375597 4.977776 2.622419 3.132263 4.679760 2.555304 3.108368 7.122399 5.948683 6.752156 5.170071 8.579723 8.601688 1.786760 0.000000 11.114169 8.275238 4.688807 6.705360 6.015121 3.524528 7.059108 2.198103 6.826462 7.700794 7.517562 9.051748 8.745403 9.956273 1.104595 10.093089 6.251688 12.389234 13.517180 14.840140 13.402654 15.947105 14.618956 15.848394 6.020002 3.816407 3.795778 4.801498 2.534117 2.525322 7.828128 6.484439 7.066769 5.702572 9.377573 8.896849 1.785740 1.785443 0.000000 2.803248 4.712861 7.250804 4.640847 6.672616 8.435698 5.119074 9.187550 7.444873 3.437915 3.944629 2.162296 3.450721 2.194480 10.493127 1.093582 5.463928 2.599123 4.098978 4.825789 5.092010 6.224361 6.432812 6.918884 7.045235 8.223127 9.225667 7.616518 8.610933 9.538328 7.230898 8.514513 7.405774 5.549981 2.496615 4.344423 11.159571 10.381644 11.109057 0.000000 5.613561 5.182252 3.672561 2.878521 4.538771 4.506854 4.122292 4.308730 5.631759 2.904015 2.188514 4.238253 3.281127 4.509586 5.646282 4.894457 1.107963 6.909222 8.021037 9.279314 8.055529 10.404701 9.328336 10.430869 5.222374 4.748633 5.535106 3.693130 3.460785 4.427256 6.351548 6.283735 5.389809 2.307281 4.988319 3.525395 6.499363 5.886451 5.880350 5.965571 0.000000 5.613091 5.186491 3.745438 2.879617 4.519789 4.197677 4.123586 4.117592 5.920399 2.904975 2.188376 4.239616 3.279876 4.508772 5.189624 4.895214 1.108255 6.903164 8.003648 9.334332 7.939691 10.439100 9.213063 10.389120 4.839517 4.018069 5.308769 4.206854 3.168340 4.664078 6.563577 6.506058 6.010265 2.308935 4.990456 3.524346 6.136014 5.091657 5.518740 5.967462 1.784105 0.000000 4.851228 6.280823 5.141700 3.969195 5.933564 5.745401 5.334376 5.429092 7.186674 3.481394 2.170947 4.638085 2.628392 4.042931 6.513866 4.866994 1.102239 6.279144 7.170453 8.526466 6.935321 9.515658 8.119381 9.339539 6.426065 5.721983 6.844188 5.345232 4.400903 5.740779 7.821825 7.854728 7.054433 3.581537 5.598378 2.376696 7.503298 6.535318 6.620080 5.943693 1.781665 1.781945 0.000000 2.110465 6.873341 9.070088 6.458276 8.660105 10.112180 7.151242 10.699272 9.598762 5.112445 5.073489 4.144791 4.032301 2.713085 11.895841 2.799858 6.470558 1.112185 2.171582 2.974505 3.156077 4.258770 4.387748 4.836683 8.936058 9.775970 11.002455 9.495218 9.968068 11.139011 9.440360 10.637311 9.597294 7.226235 4.687078 4.468756 12.681069 11.667814 12.410726 2.322143 7.199782 6.969150 6.603139 0.000000 2.120311 6.930735 9.102350 6.518571 8.733155 10.306757 7.212639 10.834208 9.485869 5.170151 5.125032 4.201272 4.074887 2.754916 12.161934 2.850700 6.520262 1.110172 2.171743 2.719125 3.392240 4.100290 4.572222 4.860772 9.212535 10.160343 11.176904 9.340010 10.122489 11.101267 9.355678 10.565913 9.282047 7.285763 4.742324 4.500426 12.922332 12.095446 12.633603 2.361925 7.026219 7.246195 6.645802 1.796943 0.000000 4.105634 9.208719 11.600552 8.993845 11.163014 12.777230 9.619258 13.320625 11.884757 7.646556 7.565356 6.602611 6.403123 5.118487 14.609758 5.245635 8.922596 2.728523 2.182761 1.097837 3.440195 2.175191 3.916840 3.440894 11.571993 12.564232 13.643168 11.866944 12.583956 13.621241 11.656120 12.972718 11.706852 9.781096 7.010321 6.625825 15.388226 14.481285 15.073860 4.539157 9.492887 9.612851 8.927739 3.025110 2.539603 0.000000 2.403264 9.010295 10.111628 7.758397 10.180540 10.986638 8.858524 11.124254 11.309364 6.378598 5.548816 6.073042 4.159983 3.683532 12.204211 4.839038 6.421367 2.762234 2.167358 3.430264 1.093572 3.920110 2.186247 3.448742 10.538213 10.693308 12.031027 10.447491 10.171917 11.530309 11.442598 12.272745 11.201405 8.172746 6.992800 3.711273 13.161918 11.990028 12.443572 5.013932 7.227133 7.031132 5.987595 3.322126 3.693538 4.337468 0.000000 5.846777 11.629792 13.809891 11.223270 13.484597 14.927847 11.960860 15.344657 14.278337 9.830739 9.524503 8.913765 8.223078 7.107471 16.580087 7.515168 10.744335 4.706205 3.447569 2.176033 3.922469 1.095847 3.438787 2.180965 13.882341 14.685014 15.850882 14.073179 14.521941 15.658657 14.099370 15.357474 14.085688 11.930466 9.416624 8.174273 17.428491 16.417221 16.954867 6.924421 11.370439 11.446495 10.547464 5.057470 4.808173 2.499556 5.015894 0.000000 4.814612 11.487601 12.596757 10.271900 12.696331 13.438410 11.371345 13.491742 13.816769 8.891892 8.026294 8.541674 6.635798 6.164986 14.514237 7.249356 8.786266 4.735008 3.442710 3.915070 2.175610 3.437939 1.096040 2.178667 13.046556 13.131461 14.498370 12.910108 12.498671 13.887548 13.937850 14.784588 13.681703 10.662876 9.417396 6.062802 15.507961 14.277308 14.673905 7.257385 9.568401 9.391855 8.215117 5.251376 5.515359 5.012848 2.516735 4.346594 0.000000 6.121647 12.615549 14.251640 11.770981 14.159023 15.227082 12.718743 15.430451 15.135617 10.353057 9.722402 9.714531 8.325453 7.522445 16.548947 8.318142 10.698574 5.454500 3.937226 3.442707 3.447075 2.181804 2.182208 1.095809 14.533625 14.942539 16.237998 14.537240 14.495918 15.786594 15.112341 16.168268 14.962002 12.314196 10.425963 7.962494 17.492661 16.338224 16.788986 8.010553 11.412937 11.364825 10.263574 5.908719 5.935938 4.345905 4.356548 2.515103 2.513287 0.000000 C20H26N2O2 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 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:15,17,9,8,24,22,23,20,21,16,12,6,13,18,11,5,19,14,10,7,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50OO1NNCCC3CCC3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s4s5;s6;s5;s4;s10;s10;s11;s1s13;s8;s12s14;s11;s1;s18;s19;s19;s20;s21;s22s23;s5;s6;s6;s3;s8;s8;s9;s9;s9;s4;s12;s13;s15;s15;s15;s16;s17;s17;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6145276 0.0666210 0.0607541 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= 19306 NPrTT= 97602 LenC2= 14277 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 267 267 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.85906117514 -1035.88282947023 -0.023768295091 -1036.13990234683 -0.257072876601 -1035.36898292861 0.770919418218 -1036.25133856014 -0.882355631527 -1036.31594031508 -0.064601754939 -1036.31902262509 -0.003082310012 -1036.31914083790 -0.000118212814 -1036.31918428882 -0.000043450917 -1036.31928141959 -0.000097130769 -1036.31927914563 0.000002273964 -1036.31928201514 -0.000002869518 -1036.31928199465 0.000000020499 -1036.31928204312 -0.000000048470 -1036.31928204736 -0.000000004247 -1036.31928204753 -0.000000000166 -1036.31928204752 0.000000000012 -1036.31928205 17 1.031000760167e+03 -6.142856774541e+03 2.210149305122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591584. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.98D+02 1.35D+01. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.53D+02 2.47D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.09D-01 6.39D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.52D-04 7.86D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.63D-08 1.34D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.90D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 9.56D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 691 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.045 -10.478 245.147 -2.551 4.307 131.249 561.548 -30.326 490.869 -8.669 21.275 217.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4916.900S 2017-11-30T07:02:11.000+01:00 -18.78565 -18.72558 -14.02073 -14.00554 -9.98881 -9.95606 -9.95414 -9.94423 -9.93744 -9.93407 -9.91559 -9.91460 -9.90745 -9.90477 -9.90446 -9.90285 -9.90254 -9.89854 -9.89770 -9.89768 -9.89549 -9.89517 -9.89201 -9.89135 -0.96242 -0.93674 -0.85545 -0.83528 -0.77694 -0.76564 -0.72167 -0.70635 -0.69591 -0.68012 -0.67110 -0.66346 -0.62985 -0.61590 -0.60844 -0.58373 -0.55587 -0.54681 -0.54348 -0.53420 -0.51508 -0.49797 -0.48062 -0.46488 -0.45781 -0.44984 -0.43580 -0.42814 -0.42038 -0.41479 -0.40218 -0.39880 -0.38913 -0.38492 -0.38055 -0.37519 -0.37244 -0.36880 -0.36556 -0.36181 -0.35898 -0.35214 -0.34881 -0.34519 -0.33523 -0.33104 -0.32322 -0.31873 -0.31549 -0.31143 -0.30973 -0.30486 -0.30055 -0.29956 -0.29783 -0.27663 -0.27492 -0.23420 -0.22239 -0.21774 -0.21509 -0.21309 -0.18204 -0.16939 -0.03942 -0.03521 -0.03382 -0.02732 0.01525 0.04719 0.05702 0.06763 0.07988 0.09157 0.09217 0.09766 0.09920 0.10428 0.10804 0.10999 0.11594 0.12141 0.12668 0.13151 0.13468 0.13713 0.14176 0.14612 0.15056 0.15423 0.15966 0.16338 0.16825 0.16930 0.17072 0.17299 0.17567 0.17951 0.18168 0.18611 0.18950 0.19242 0.19587 0.20488 0.20927 0.21517 0.21583 0.22071 0.22594 0.23766 0.24503 0.24580 0.25632 0.25802 0.26453 0.26869 0.27135 0.27229 0.27906 0.28475 0.28537 0.28774 0.29646 0.30364 0.30489 0.30835 0.31455 0.32095 0.32533 0.33360 0.33533 0.34177 0.34570 0.34707 0.35638 0.36018 0.36153 0.37060 0.37466 0.37740 0.37894 0.37989 0.38401 0.38769 0.39163 0.40000 0.40693 0.40806 0.40885 0.41408 0.41756 0.42422 0.42871 0.43221 0.43923 0.44570 0.45353 0.46353 0.46756 0.47885 0.48500 0.49164 0.49640 0.50524 0.51302 0.52072 0.53315 0.53718 0.54600 0.56921 0.58428 0.59654 0.60475 0.61417 0.62405 0.63022 0.63413 0.64596 0.66220 0.68311 0.68619 0.71205 0.71893 0.72485 0.74952 0.75324 0.79074 0.81184 0.82339 0.83445 0.84635 0.85882 0.86856 0.88567 0.90066 0.90658 0.91702 0.91940 0.92573 0.94142 0.94446 0.95192 0.95412 0.96035 0.97337 0.98045 0.99393 1.01098 1.02065 1.03417 1.04346 1.05467 1.06671 1.07693 1.08013 1.08146 1.08762 1.09420 1.10901 1.11349 1.11941 1.13060 1.14742 1.15575 1.16623 1.17342 1.18858 1.19671 1.20917 1.23933 1.26007 1.28880 1.30317 1.32060 1.33884 1.35152 1.40060 1.42321 1.43271 1.48407 1.48873 1.59415 1.73254 1.83482 22.30681 22.34267 22.44147 22.50596 22.52577 22.55357 22.55858 22.59209 22.59496 22.59973 22.60771 22.63292 22.64219 22.65659 22.66470 22.67815 22.68423 22.74353 22.77969 22.80499 31.51085 31.53787 41.57253 41.58156 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 45 46 47 48 49 50 O O N N C C C C 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 H H -0.290583 -0.267055 -0.403303 -0.460789 -0.177849 -0.329940 0.140682 -0.376605 -0.708759 0.310217 0.306399 -0.359998 -0.575096 0.379449 -0.676339 -0.362135 -0.844094 -0.395416 0.401519 -0.399508 -0.400276 -0.226968 -0.218266 -0.241445 0.241161 0.214820 0.190954 0.265628 0.213238 0.190445 0.268612 0.216730 0.210028 0.404125 0.304039 0.251102 0.210654 0.212019 0.223388 0.248477 0.228682 0.228623 0.238754 0.222746 0.220480 0.226879 0.267099 0.225403 0.224719 0.227355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.290583 -0.267055 -0.137675 -0.056664 0.063312 0.075833 0.140682 0.027078 -0.013390 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