Gaussian 09 GINC-KIMIK2019 CBGUSER 000215667 EM64L-G09RevD.01 23-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,21,18,6,5,8,19,20,4,15,9,16,17,7,12,10,13,11,14,3,2,1/CRV:7.3,8.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:46O1N2NCCCC3CCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s8;s2s7s9;s7;s11;s2s12;s1s3s11;s12;s13;s3;s17;s15;s16s19;s18;s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s15;s3;s17;s17;s16;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2143.inp" -scrdir="/scratch/" chk=000215667.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 000215667 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 14 10 13 14 17 34 5 7 23 24 6 25 26 8 27 28 10 11 9 29 30 10 31 32 12 14 13 15 16 19 33 20 37 18 35 36 21 38 39 20 40 41 22 42 43 44 45 46 1.2195 1.329 1.3923 1.3941 1.4828 1.0143 1.536 1.4999 1.1118 1.1121 1.5334 1.1074 1.1083 1.533 1.1088 1.1078 1.4549 1.3766 1.5351 1.1087 1.1083 1.5073 1.1093 1.1139 1.4349 1.5048 1.4224 1.4279 1.4321 1.3739 1.0907 1.3722 1.0911 1.5355 1.1127 1.119 1.5341 1.1081 1.1087 1.4252 1.0894 1.0896 1.5268 1.1081 1.1072 1.096 1.0961 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 14 17 5 5 5 7 7 23 4 4 4 6 6 25 5 5 5 8 8 27 4 4 10 6 6 6 9 9 29 8 8 8 10 10 31 2 2 7 7 7 12 11 11 13 2 2 12 1 1 3 12 12 19 13 13 20 3 3 3 18 18 35 17 17 17 21 21 38 15 15 20 16 16 19 18 18 18 22 22 42 21 21 21 44 44 45 2 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 17 34 34 7 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 10 11 11 9 29 30 29 30 30 10 31 32 31 32 32 7 9 9 12 14 14 13 15 15 12 16 16 3 11 11 19 33 33 20 37 37 18 35 36 35 36 36 21 38 39 38 39 39 20 40 40 19 41 41 22 42 43 42 43 43 44 45 46 45 46 46 119.3616 121.1775 121.2847 116.8148 112.1586 109.6578 110.2804 111.1503 109.2536 104.0376 113.0761 109.8777 108.8882 109.9836 109.0191 105.7218 113.5152 108.9795 109.7763 108.9481 109.7982 105.5057 119.5006 122.6101 117.889 113.4369 109.0375 110.0882 108.7532 109.6988 105.5101 111.8986 110.8331 109.3012 109.5458 109.6343 105.4203 122.6612 116.4732 120.8652 120.8545 120.2552 118.8822 117.3952 123.9425 118.659 121.8005 118.1402 120.0592 121.7804 124.3137 113.9024 120.3357 119.1082 120.5516 119.6611 118.2352 122.1033 112.0108 108.5148 108.7167 110.9015 109.7969 106.7323 112.8241 109.9903 108.7574 110.0736 109.6765 105.2313 120.7598 120.6149 118.6245 120.5208 120.7426 118.7361 111.5977 109.8976 110.1029 109.6451 109.557 105.8792 111.7237 111.1949 111.6895 107.3728 107.3149 107.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 13 13 10 10 17 17 34 34 14 14 14 34 34 34 7 7 7 23 23 23 24 24 24 5 5 23 23 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 11 11 4 4 10 10 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 7 7 14 14 7 7 12 12 11 11 15 15 11 11 13 13 2 2 12 12 12 12 33 33 13 13 37 37 3 3 3 35 35 35 36 36 36 17 17 17 38 38 38 39 39 39 15 15 40 40 18 18 18 42 42 42 43 43 43 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 10 10 13 13 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 22 7 9 12 16 1 11 1 11 18 35 36 18 35 36 6 25 26 6 25 26 6 25 26 10 11 10 11 10 11 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 2 9 2 9 12 14 12 14 10 31 32 10 31 32 10 31 32 2 7 2 7 2 7 13 15 13 15 1 3 1 3 2 16 2 16 19 33 19 33 20 37 20 37 20 40 20 40 19 41 19 41 21 38 39 21 38 39 21 38 39 22 42 43 22 42 43 22 42 43 16 41 16 41 44 45 46 44 45 46 44 45 46 -0.3896 179.859 0.9867 -179.1123 5.2904 -175.3602 175.2374 -5.4132 111.6405 -125.5948 -9.8713 -58.7373 64.0274 179.751 -83.9273 39.3743 154.73 152.0736 -84.6248 30.7309 38.0825 161.3842 -83.2602 67.8958 -112.3175 -168.9413 10.8453 -54.6977 125.0889 66.3583 -172.0319 -56.9393 -56.8848 64.725 179.8176 -172.3729 -50.7632 64.3295 -67.0501 171.6003 56.2978 171.3226 49.973 -65.3294 56.2355 -65.1141 179.5835 178.5541 -1.7052 -1.2426 178.4982 -177.5153 1.4394 2.2747 -178.7707 83.2755 -39.3238 -155.0906 -155.2157 82.185 -33.5818 -40.2857 -162.885 81.3482 114.7017 -65.0545 -121.969 58.2748 -6.7404 173.5034 -1.7126 177.6155 179.3187 -1.3533 -74.2675 106.4021 104.7076 -74.6228 0.0368 -179.8623 -179.3279 0.773 -179.9437 -0.7204 -0.6236 178.5997 179.715 -0.0636 -0.3822 179.8391 0.0808 179.7508 -179.1311 0.5388 -0.1719 -179.887 179.5978 -0.1172 74.9096 -48.4133 -163.1709 -46.4911 -169.8141 75.4283 -164.2017 72.4753 -42.2823 177.8167 55.9583 -60.2945 -58.9065 179.2351 62.9823 56.4168 -65.4416 178.3056 0.3275 -179.9518 -179.3489 0.3718 59.867 179.8163 -60.3486 -178.1289 -58.1796 61.6555 -62.3362 57.6131 177.4482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14360 LenP2D= 45027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00245 0.00328 0.00403 0.00518 0.00578 0.00667 0.00898 0.01029 0.01091 0.01293 0.01564 0.01674 0.01719 0.01789 0.01838 0.01856 0.01953 0.01982 0.02084 0.02116 0.02160 0.02226 0.02274 0.02567 0.02962 0.03359 0.03548 0.03896 0.04116 0.04350 0.04405 0.04668 0.04698 0.04757 0.04798 0.04937 0.05341 0.05434 0.05492 0.05590 0.05936 0.06253 0.07179 0.08236 0.08313 0.08533 0.08635 0.08673 0.08783 0.09532 0.09611 0.09721 0.10144 0.12133 0.12352 0.12520 0.12676 0.12783 0.14206 0.15368 0.15958 0.15999 0.16001 0.16004 0.16012 0.16038 0.16142 0.16691 0.20867 0.21879 0.21964 0.22016 0.22249 0.22396 0.22580 0.23345 0.24252 0.24669 0.24981 0.25014 0.25085 0.25343 0.26294 0.27592 0.28646 0.28807 0.28950 0.28993 0.29409 0.29967 0.30889 0.31708 0.31899 0.32213 0.32285 0.32345 0.32388 0.32644 0.32678 0.32740 0.32753 0.32769 0.32778 0.32784 0.32812 0.32855 0.32890 0.32932 0.33049 0.34097 0.34149 0.34153 0.34552 0.34673 0.34718 0.34840 0.34873 0.35131 0.38332 0.39112 0.40006 0.41176 0.43013 0.44542 0.45282 0.46947 0.48439 0.49625 0.50641 0.57305 0.86924 RFO step: Lambda=-3.99056952D-08. 1 2 0.00094646 0.00000087 0.00000044 0.00000007 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 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.40060 2.55091 2.62315 2.61859 2.78674 1.93113 2.94522 2.87242 2.08414 2.09611 2.92327 2.09569 2.09400 2.92262 2.09512 2.09862 2.74141 2.65678 2.94135 2.09322 2.09396 2.87051 2.09758 2.08457 2.72595 2.86983 2.73377 2.71014 2.70341 2.64090 2.07014 2.64014 2.06793 2.92372 2.09342 2.08601 2.92121 2.09323 2.09600 2.70404 2.07048 2.07027 2.91796 2.09716 2.09664 2.09035 2.08858 2.09043 2.07440 2.14194 2.06091 2.07958 1.99436 1.90816 1.89208 1.90647 1.90986 1.84714 2.00019 1.90859 1.88412 1.91957 1.88711 1.85857 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0.00006 -0.00002 0.00001 -0.00020 0.00032 -0.00014 0.00038 -0.00015 0.00037 -0.00016 -0.00034 -0.00014 -0.00033 0.00245 0.00226 0.00243 0.00225 -0.00006 -0.00015 0.00012 0.00003 0.00016 0.00011 -0.00003 -0.00008 -0.00008 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00023 0.00020 0.00020 0.00043 0.00040 0.00040 0.00043 0.00040 0.00040 0.00022 0.00018 0.00036 0.00016 0.00011 0.00029 0.00023 0.00018 0.00037 0.00003 0.00001 0.00003 0.00001 0.00085 0.00085 0.00079 0.00086 0.00086 0.00081 0.00077 0.00077 0.00071 2.40060 2.55085 2.62317 2.61860 2.78679 1.93113 2.94529 2.87235 2.08411 2.09610 2.92329 2.09567 2.09399 2.92264 2.09512 2.09860 2.74148 2.65679 2.94140 2.09321 2.09397 2.87053 2.09756 2.08457 2.72603 2.86984 2.73379 2.71016 2.70338 2.64091 2.07013 2.64015 2.06793 2.92375 2.09342 2.08602 2.92117 2.09320 2.09599 2.70401 2.07048 2.07027 2.91788 2.09720 2.09665 2.09033 2.08860 2.09044 2.07440 2.14182 2.06092 2.07969 1.99432 1.90826 1.89202 1.90644 1.90985 1.84719 2.00009 1.90865 1.88409 1.91952 1.88721 1.85860 2.01499 1.89995 1.89211 1.90035 1.89413 1.85588 2.09501 2.12740 2.06046 1.99965 1.88907 1.92231 1.88459 1.90483 1.85769 1.99396 1.89582 1.91432 1.92250 1.85732 1.87640 2.15072 2.02050 2.11188 2.09733 2.10083 2.08446 2.04815 2.16202 2.07288 2.13507 2.06120 2.08689 2.14265 2.14598 1.99453 2.10347 2.08469 2.09487 2.10211 2.05018 2.13087 1.97620 1.89818 1.85615 1.92070 1.91891 1.89095 1.99178 1.89906 1.88390 1.91704 1.90526 1.86218 2.10376 2.09294 2.08645 2.09717 2.09789 2.08809 1.96462 1.90769 1.91253 1.91159 1.90286 1.86172 1.93574 1.94610 1.93677 1.88226 1.87830 1.88199 -0.00553 -3.13306 0.00925 -3.12502 0.02388 -3.11093 3.12334 -0.01147 1.78881 -2.35348 -0.32038 -1.31022 0.83068 2.86378 -1.40516 0.75898 2.77434 2.73550 -1.38354 0.63182 0.72955 2.89369 -1.37414 1.13759 -1.97650 -3.00208 0.16701 -0.98735 2.18174 1.07803 -3.06238 -1.05049 -1.08032 1.06246 3.07435 -3.10320 -0.96042 1.05147 -1.07534 3.10418 1.07982 3.06528 0.96162 -1.06275 1.05210 -1.05156 -3.07592 -3.12624 0.00058 -0.01110 3.11572 3.13853 -0.03955 0.02391 3.12901 1.39518 -0.75854 -2.80478 -2.78187 1.34760 -0.69864 -0.76931 -2.92303 1.31391 1.99136 -1.13651 -2.15258 1.00274 -0.12370 3.03162 -0.02032 3.10358 -3.12577 -0.00187 -1.25174 1.88306 1.85363 -1.29476 0.00349 3.13766 -3.12135 0.01282 -3.13215 -0.00944 -0.00848 3.11423 3.12776 -0.00713 -0.00672 3.14157 -0.00206 3.13190 -3.12466 0.00931 -0.00391 -3.13732 3.13067 -0.00274 1.10937 -1.03818 -3.05264 -1.01899 3.11665 1.10218 -3.10052 1.03512 -0.97935 3.11480 0.98654 -1.04783 -1.03064 3.12429 1.08992 1.00546 -1.12280 3.12602 0.00843 -3.14130 -3.12556 0.00789 1.04488 -3.14030 -1.04194 -3.11226 -1.01426 1.08411 -1.08117 1.01683 3.11520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.005105 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259674e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 14 10 13 14 17 34 5 7 23 24 6 25 26 8 27 28 10 11 9 29 30 10 31 32 12 14 13 15 16 19 33 20 37 18 35 36 21 38 39 20 40 41 22 42 43 44 45 46 1.2703 1.3499 1.3881 1.3857 1.4747 1.0219 1.5585 1.52 1.1029 1.1092 1.5469 1.109 1.1081 1.5466 1.1087 1.1105 1.4507 1.4059 1.5565 1.1077 1.1081 1.519 1.11 1.1031 1.4425 1.5186 1.4467 1.4341 1.4306 1.3975 1.0955 1.3971 1.0943 1.5472 1.1078 1.1039 1.5458 1.1077 1.1092 1.4309 1.0957 1.0955 1.5441 1.1098 1.1095 1.1062 1.1052 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 14 17 5 5 5 7 7 23 4 4 4 6 6 25 5 5 5 8 8 27 4 4 10 6 6 6 9 9 29 8 8 8 10 10 31 2 2 7 7 7 12 11 11 13 2 2 12 1 1 3 12 12 19 13 13 20 3 3 3 18 18 35 17 17 17 21 21 38 15 15 20 16 16 19 18 18 18 22 22 42 21 21 21 44 44 45 2 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 17 34 34 7 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 10 11 11 9 29 30 29 30 30 10 31 32 31 32 32 7 9 9 12 14 14 13 15 15 12 16 16 3 11 11 19 33 33 20 37 37 18 35 36 35 36 36 21 38 39 38 39 39 20 40 40 19 41 41 22 42 43 42 43 43 44 45 46 45 46 46 118.8542 122.7244 118.0815 119.1513 114.2686 109.3296 108.4083 109.2329 109.427 105.8334 114.6023 109.3541 107.9521 109.9834 108.1232 106.4884 115.4564 108.8563 108.41 108.8826 108.5218 106.334 120.039 121.8874 118.0558 114.5677 108.232 110.1439 107.9816 109.1399 106.4383 114.244 108.6216 109.685 110.1492 106.4182 107.5106 123.2258 115.7679 121.0016 120.1696 120.3713 119.4265 117.3499 123.8716 118.7711 122.3306 118.1007 119.5674 122.7711 122.9533 114.2744 120.5188 119.4425 120.0299 120.4419 117.4655 122.0914 113.2225 108.7672 106.3426 110.0518 109.9472 108.3407 114.1344 108.8085 107.9345 109.8291 109.1605 106.6973 120.5359 119.9192 119.5435 120.1604 120.2016 119.6364 112.552 109.3074 109.5833 109.5274 109.0244 106.6732 110.9041 111.5072 110.9665 107.8465 107.6206 107.832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 13 13 10 10 17 17 34 34 14 14 14 34 34 34 7 7 7 23 23 23 24 24 24 5 5 23 23 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 11 11 4 4 10 10 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 7 7 14 14 7 7 12 12 11 11 15 15 11 11 13 13 2 2 12 12 12 12 33 33 13 13 37 37 3 3 3 35 35 35 36 36 36 17 17 17 38 38 38 39 39 39 15 15 40 40 18 18 18 42 42 42 43 43 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 10 10 13 13 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 7 9 12 16 1 11 1 11 18 35 36 18 35 36 6 25 26 6 25 26 6 25 26 10 11 10 11 10 11 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 2 9 2 9 12 14 12 14 10 31 32 10 31 32 10 31 32 2 7 2 7 2 7 13 15 13 15 1 3 1 3 2 16 2 16 19 33 19 33 20 37 20 37 20 40 20 40 19 41 19 41 21 38 39 21 38 39 21 38 39 22 42 43 22 42 43 22 42 43 16 41 16 41 44 45 46 44 45 46 44 45 -0.3055 -179.5302 0.5167 -179.0688 1.3797 -178.2423 178.9763 -0.6456 102.6157 -134.7115 -18.2265 -74.9563 47.7164 164.2014 -80.497 43.5048 158.9736 156.746 -79.2522 36.2167 41.8182 165.82 -78.7111 65.1585 -113.2772 -172.032 9.5323 -56.5987 124.9656 61.7613 -175.464 -60.1936 -61.9048 60.8699 176.1403 -177.804 -55.0293 60.2411 -61.6053 177.866 61.878 175.634 55.1053 -60.8827 60.2896 -60.2391 -176.2271 -179.1303 0.0552 -0.6354 178.5502 179.8243 -2.2657 1.3588 179.2688 79.9379 -43.4566 -160.6994 -159.395 77.2105 -40.0322 -44.0817 -167.4762 75.2811 114.1081 -65.1354 -123.3257 57.4309 -7.0788 173.6777 -1.1555 177.8416 -179.0852 -0.0882 -71.8595 107.7616 106.066 -74.3129 0.2034 179.783 -178.8465 0.733 -179.4679 -0.5472 -0.4842 178.4365 179.2121 -0.4046 -0.3852 179.9981 -0.1184 179.4447 -179.0327 0.5303 -0.2224 -179.7545 179.3762 -0.1559 63.5488 -59.4946 -174.9152 -58.4083 178.5482 63.1276 -177.6711 59.2854 -56.1352 178.4521 56.5147 -60.0566 -59.0603 179.0023 62.4309 57.5955 -64.3419 179.0868 0.4815 -179.9838 -179.0831 0.4516 59.8185 -179.9748 -59.7442 -178.3688 -58.1621 62.0685 -61.9903 58.2163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 272.2160999999998 AuxInfo=1/0/N:22,21,18,6,5,8,19,20,4,15,9,16,17,7,12,10,13,11,14,3,2,1/CRV:7.3,8.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:46O1N2NCCCC3CCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s8;s2s7s9;s7;s11;s2s12;s1s3s11;s12;s13;s3;s17;s15;s16s19;s18;s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s15;s3;s17;s17;s16;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116574 0.000000 2.285060 5.042720 0.000000 3.285418 3.787976 3.770017 0.000000 4.465864 4.410586 4.307703 1.535974 0.000000 5.792807 4.492171 5.709304 2.560622 1.533388 0.000000 3.179170 2.443337 3.395531 1.499943 2.519317 3.287846 0.000000 6.195555 3.464290 5.986944 3.150563 2.564602 1.533003 3.174228 0.000000 5.676352 2.413343 5.859005 2.967095 3.163611 2.564881 2.576616 1.535095 0.000000 4.533900 1.328979 4.628769 2.552613 3.176071 3.286573 1.454908 2.520830 1.507335 0.000000 2.412584 2.817849 2.430586 2.523959 3.546810 4.552304 1.376593 4.423202 3.814568 2.425993 0.000000 3.400162 2.459495 3.160125 3.841257 4.766464 5.566634 2.445443 5.083971 4.300844 2.794035 1.434939 0.000000 4.659127 1.392297 4.445408 4.294792 5.077049 5.498210 2.796858 4.650784 3.710688 2.349296 2.441464 1.422447 0.000000 1.219527 4.322549 1.394082 2.943522 3.929332 5.249568 2.499351 5.489040 5.075511 3.822472 1.504770 2.531652 3.819711 0.000000 3.691223 3.742469 3.290200 5.049661 5.984780 6.912773 3.772296 6.478892 5.724793 4.219258 2.527050 1.427884 2.451615 2.962168 0.000000 5.815635 2.422885 5.497834 5.725968 6.464039 6.793951 4.228810 5.787965 4.831993 3.640940 3.762742 2.472892 1.432147 5.004253 2.824691 0.000000 2.815557 6.514608 1.482787 4.773099 5.201448 6.699082 4.712949 7.199299 7.180658 6.030421 3.829075 4.571264 5.902015 2.506469 4.467480 6.900289 0.000000 3.851236 7.216675 2.502610 4.965655 4.977389 6.469169 5.246141 7.192702 7.479912 6.552354 4.693678 5.625126 6.828017 3.525590 5.750989 7.920643 1.535504 0.000000 5.025891 4.196509 4.571539 6.255893 7.143774 7.928208 4.875087 7.288940 6.459990 5.005543 3.767007 2.430659 2.804719 4.335870 1.373901 2.429034 5.684167 6.972677 0.000000 5.955512 3.676656 5.539872 6.544406 7.352023 7.876824 5.061936 6.990026 6.082082 4.772387 4.257180 2.823967 2.424645 5.198015 2.433411 1.372176 6.801791 7.973741 1.425155 0.000000 5.058082 7.518771 3.176989 5.736082 5.444556 6.803373 5.854625 7.392041 7.870092 6.974296 5.326139 6.057848 7.124220 4.441072 6.146140 8.097220 2.557085 1.534086 7.216091 8.128897 0.000000 6.238140 8.556552 4.549259 6.446412 5.852215 7.093378 6.812743 7.856653 8.569946 7.886753 6.515840 7.362826 8.335147 5.693707 7.586289 9.363529 3.908835 2.531576 8.665894 9.501448 1.526809 0.000000 2.519773 4.598191 3.293605 1.111850 2.178170 3.464348 2.165528 4.227913 4.059484 3.479617 2.653936 4.079912 4.841029 2.464241 5.066923 6.255087 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9.166333 3.098775 2.535394 7.555295 9.109334 0.000000 4.717610 6.506175 2.807231 4.640236 4.273203 5.594331 4.821281 6.212006 6.690669 5.872647 4.482513 5.315867 6.267340 3.882463 5.678419 7.330603 2.849027 2.184105 6.817677 7.568992 1.109494 2.175355 4.244443 5.707100 3.428494 4.268705 5.697936 6.412019 7.198711 5.746205 7.162523 7.575375 5.336653 2.479253 3.196639 3.857512 8.130087 2.535784 3.096269 7.335021 8.527789 1.780198 0.000000 5.904417 8.372239 4.725962 5.522033 4.869391 6.112944 6.311290 7.209768 7.925941 7.446795 6.300136 7.423994 8.369185 5.509087 7.912857 9.577113 4.289541 2.834068 9.160246 9.927655 2.196993 1.106165 4.962044 6.360475 4.387410 4.266892 5.961674 6.692131 8.058527 6.987223 8.151452 8.934093 7.480549 4.779821 4.831675 4.951092 10.337469 2.624904 3.150502 9.688561 10.932688 3.107657 2.538131 0.000000 6.914455 8.830386 5.213534 6.610436 5.860620 6.991613 7.104885 7.856772 8.660092 8.100205 6.949156 7.829776 8.715523 6.276832 8.170464 9.762232 4.791613 3.534704 9.263189 10.007591 2.203900 1.105231 6.187340 7.571286 5.098505 5.489444 6.732637 7.758583 8.683356 7.392087 9.084002 9.566457 7.769612 4.971609 4.967412 5.678931 10.502774 3.827884 3.808686 9.707822 10.924437 2.529872 2.522293 1.787314 0.000000 6.526341 9.475942 5.144226 6.897759 6.451974 7.773959 7.493397 8.762689 9.369270 8.695012 7.184015 8.151542 9.242544 6.176539 8.345155 10.330186 4.274297 2.834459 9.521429 10.454854 2.197814 1.106207 6.213851 7.788447 5.881400 5.940014 7.674213 8.385907 9.664264 8.447722 9.642223 10.350814 7.741279 5.227037 4.471818 4.923288 11.179994 3.175230 2.601367 9.865161 11.401362 2.547360 3.103339 1.785531 1.787184 0.000000 0.3075463 0.2189059 0.1469158 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= 258 258 260 260 260 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14360 LenP2D= 44921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 259 259 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.484763140664 -921.494485549049 -0.009722408385 -921.766179070309 -0.271693521260 -919.919851468003 1.846327602305 -921.721562378426 -1.801710910423 -921.912764069718 -0.191201691292 -921.928184393528 -0.015420323810 -921.933395225747 -0.005210832218 -921.933897629283 -0.000502403536 -921.933951678969 -0.000054049687 -921.933954495578 -0.000002816609 -921.933824302798 0.000130192780 -921.933824985924 -0.000000683126 -921.933824852341 0.000000133583 -921.933825124285 -0.000000271944 -921.933825153300 -0.000000029015 -921.933825153977 -0.000000000676 -921.933825154173 -0.000000000196 -921.933825154217 -0.000000000044 -921.933825154 19 9.179375214624e+02 -5.715165464945e+03 2.089566458713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18275285e+00 5.87934158e-02 -1.11168896e+00 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 8 7 7 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 0.008836251 0.013456006 0.068778437 -0.015704947 0.006473710 -0.008782694 0.008963909 0.005849024 0.008754588 0.006465450 0.006516966 0.012611313 0.010900432 -0.004421451 0.001692313 0.008054574 -0.006341372 -0.006970123 -0.008488321 -0.016055138 0.003704147 0.001785528 -0.011354724 -0.003499948 -0.012096835 -0.004661113 0.001641577 0.004499117 0.000426966 0.007864051 -0.000157162 0.015574765 -0.003492739 0.004421537 0.004968373 0.000412121 -0.009215989 -0.012589774 -0.004774703 -0.004635336 -0.006986599 -0.062249508 0.014506408 -0.002548132 0.007539762 0.003748622 -0.018691009 0.003447271 -0.005029571 0.004887562 0.008997599 0.002719392 0.002352913 0.002486781 -0.012092265 0.008554176 -0.006461178 -0.004937285 0.017228257 -0.003887164 -0.000249415 0.001013991 -0.000843785 0.002455099 -0.001612267 -0.005859809 -0.004275296 -0.000993859 -0.004345720 0.001410689 -0.001328511 -0.002790033 -0.000284777 0.000240382 -0.000662633 -0.000317900 -0.000917957 0.000752743 0.000374600 0.000094033 -0.000780056 -0.000983394 0.000748389 0.001342535 0.000447359 0.000040883 0.001265306 -0.000140158 0.000397699 0.000294415 0.003116561 -0.001686125 -0.000036823 0.004000827 0.008093327 0.000309413 0.002103859 0.002259305 0.000615511 -0.005197972 -0.003087507 -0.004815620 0.002302153 -0.002222571 0.000438290 -0.005330469 -0.004977252 -0.008998335 -0.000553634 -0.002340998 -0.000070055 -0.002148789 -0.000017099 0.000179432 0.000439678 0.001855815 -0.001730263 0.000279639 0.004389137 0.000063101 -0.003731476 0.000885763 -0.001961518 0.000096598 0.000976297 0.000981147 -0.001239508 -0.001661337 -0.000902348 -0.000718598 -0.006120734 0.002676528 0.001551861 -0.000498942 -0.006277449 0.004048953 0.003830733 0.003344123 0.068778437 0.009829982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.945402445707 -921.945453648543 -0.000051202836 -921.945551930199 -0.000098281656 -921.945536550760 0.000015379439 -921.945553284809 -0.000016734049 -921.945553945523 -0.000000660714 -921.945554014822 -0.000000069300 -921.945554028448 -0.000000013626 -921.945554029222 -0.000000000774 -921.945554029293 -0.000000000071 -921.945554029327 -0.000000000034 -921.945554029 11 9.171749335332e+02 -5.689561650831e+03 2.077221753005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736967 -14.032724 -13.991298 -10.006348 -9.941897 -9.938887 -9.937020 -9.929400 -9.926044 -9.924267 -9.912029 -9.911233 -9.911154 -9.905183 -9.902222 -9.901007 -9.898962 -9.897956 -9.894465 -9.893833 -9.892607 -9.889255 -0.948987 -0.864477 -0.848478 -0.775385 -0.757863 -0.731879 -0.721194 -0.692403 -0.686726 -0.668858 -0.661734 -0.623659 -0.597667 -0.584733 -0.567252 -0.552426 -0.538200 -0.533145 -0.520059 -0.506841 -0.484755 -0.468693 -0.453388 -0.437928 -0.420414 -0.412376 -0.406178 -0.404065 -0.396670 -0.389564 -0.388999 -0.382743 -0.378876 -0.372740 -0.368377 -0.357874 -0.350070 -0.344520 -0.340698 -0.334644 -0.329056 -0.324928 -0.318560 -0.312951 -0.305713 -0.300970 -0.294762 -0.292168 -0.290724 -0.283342 -0.279319 -0.273332 -0.268262 -0.224176 -0.219704 -0.212713 -0.204308 -0.195186 -0.083235 -0.048523 -0.035277 -0.014632 0.034451 0.047753 0.071834 0.079249 0.091096 0.096815 0.101119 0.109456 0.113807 0.118470 0.121314 0.122348 0.125555 0.129422 0.133187 0.134671 0.140166 0.145672 0.147652 0.150064 0.154768 0.158133 0.163084 0.167196 0.173847 0.177491 0.182387 0.185905 0.190803 0.201572 0.205546 0.206937 0.210217 0.212510 0.213682 0.219862 0.232102 0.232725 0.237232 0.246038 0.255055 0.258777 0.259828 0.264608 0.267810 0.274951 0.279449 0.282879 0.289094 0.292898 0.297527 0.298766 0.303928 0.311462 0.315062 0.323119 0.329044 0.333424 0.337353 0.338528 0.347862 0.352975 0.358530 0.361813 0.366332 0.368193 0.380177 0.386853 0.387911 0.389776 0.402630 0.409054 0.410052 0.411870 0.418562 0.421981 0.425916 0.435220 0.438331 0.442115 0.457712 0.458853 0.465100 0.474996 0.485456 0.498273 0.508654 0.514844 0.518677 0.524202 0.540657 0.556285 0.565883 0.576157 0.581233 0.584855 0.598411 0.605159 0.612223 0.631723 0.638585 0.655130 0.680768 0.685667 0.690933 0.702951 0.714129 0.731121 0.769142 0.797118 0.808877 0.820344 0.834802 0.843214 0.862510 0.864022 0.884764 0.903162 0.924110 0.929535 0.950792 0.958260 0.967432 0.970937 0.975856 0.986146 0.997087 1.003036 1.010398 1.029053 1.031043 1.056158 1.063684 1.072144 1.083656 1.103844 1.109558 1.117344 1.125812 1.126452 1.136418 1.144203 1.157264 1.174578 1.179283 1.193414 1.212569 1.224665 1.247931 1.271417 1.288393 1.299937 1.317203 1.329577 1.344808 1.397553 1.419443 1.450439 1.481626 1.492483 1.531730 1.748401 22.312312 22.474026 22.490940 22.519686 22.563903 22.579070 22.583515 22.597487 22.615608 22.632018 22.636472 22.655094 22.666603 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0.51170 0.27443 0.51180 0.29071 0.51580 0.25717 0.51557 0.25286 0.51379 0.29197 0.51459 0.29259 0.51043 0.27635 0.51103 0.27112 0.51040 0.27876 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 O N N 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 -0.244896 -0.027626 -0.356105 -0.566716 -0.396238 -0.386652 0.227283 -0.394774 -0.503124 -0.040503 0.102575 0.245498 -0.092271 0.064016 -0.359949 -0.329992 -0.396934 -0.329689 -0.259595 -0.234281 -0.350808 -0.684943 0.249121 0.205925 0.198778 0.207282 0.204117 0.189763 0.207941 0.211326 0.200562 0.239560 0.251108 0.318337 0.211014 0.258091 0.263879 0.213863 0.197482 0.227029 0.231570 0.194238 0.192821 0.213224 0.217850 0.210840 0.00000 1.09699687e+00 1.63439102e-01 -1.27106710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7883 0.4154 -3.2307 4.2877 -125.7421 -119.0720 -140.9469 -2.8240 -1.1730 -9.2679 2.8449 9.5150 -12.3599 -2.8240 -1.1730 -9.2679 -62.2518 32.5045 -13.8645 -17.7586 48.4223 -17.6918 -24.8568 -10.7434 -2.8293 3.0506 -5552.2072 -3805.3390 -914.9088 -210.5875 114.3261 -187.6881 109.4490 -39.6474 108.2565 -1545.5528 -1099.4845 -823.7976 1.4347 11.9123 -70.6756 0 -921.945554 7.722E-9 1.227E-5 2.1151265,7.0741643,-9.1892908,-2.0995674,-0.8721258,-6.8904328 C01 [X(C19H24N2O1)] 1.0969969 0.1634391 -1.2710671 @ 0.000025750 -0.000021186 -0.000022451 0.000017429 -0.000013287 -0.000006939 -0.000012484 0.000005724 -0.000012543 -0.000017906 0.000016736 0.000003613 0.000011254 -0.000002719 -0.000012805 -0.000001862 -0.000004731 0.000000250 0.000036788 0.000026862 0.000026714 0.000009196 -0.000004542 0.000008762 0.000000613 0.000002414 -0.000015747 -0.000054884 -0.000006114 0.000021891 0.000037245 -0.000024766 0.000008632 0.000007338 -0.000008356 -0.000020415 -0.000003888 0.000012878 -0.000012763 -0.000040822 0.000020149 0.000017842 -0.000008668 0.000008547 -0.000002388 0.000001240 -0.000020192 0.000003536 -0.000004484 -0.000021124 0.000005316 0.000002388 0.000007031 -0.000001114 -0.000001258 -0.000000166 -0.000000981 -0.000004994 0.000003387 -0.000003400 0.000027687 -0.000013073 0.000014552 -0.000032249 0.000008950 0.000008688 -0.000009410 0.000002315 0.000006494 -0.000002644 -0.000000261 -0.000001565 -0.000001081 -0.000007283 0.000006011 0.000003212 0.000010577 -0.000000811 0.000002627 -0.000005608 0.000003814 0.000006959 0.000002024 -0.000001135 -0.000003430 -0.000000463 -0.000004826 0.000001588 -0.000000489 0.000000486 -0.000006779 -0.000000052 0.000000149 0.000003036 -0.000000775 0.000003079 -0.000008651 0.000003524 -0.000002579 0.000007945 -0.000004603 -0.000002541 0.000000940 -0.000000604 -0.000005547 0.000001460 0.000012955 0.000003579 -0.000001703 -0.000000578 -0.000002575 -0.000001740 0.000011841 0.000001392 0.000008271 -0.000000925 0.000004771 0.000003050 -0.000000826 -0.000002033 -0.000001523 -0.000006492 -0.000006437 -0.000007927 0.000006424 -0.000008144 -0.000003727 0.000000876 0.000003366 0.000006731 0.000000461 -0.000004663 0.000001943 0.000004594 -0.000004175 0.000007423 0.000000944 0.000005642 272.2160999999998 AuxInfo=1/0/N:22,21,18,6,5,8,19,20,4,15,9,16,17,7,12,10,13,11,14,3,2,1/CRV:7.3,8.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:46O1N2NCCCC3CCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s8;s2s7s9;s7;s11;s2s12;s1s3s11;s12;s13;s3;s17;s15;s16s19;s18;s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s15;s3;s17;s17;s16;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000215667 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,21,18,6,5,8,19,20,4,15,9,16,17,7,12,10,13,11,14,3,2,1/CRV:7.3,8.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:46O1N2NCCCC3CCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s8;s2s7s9;s7;s11;s2s12;s1s3s11;s12;s13;s3;s17;s15;s16s19;s18;s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s15;s3;s17;s17;s16;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3043.inp" -scrdir="/scratch/" chk=000215667-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 000215667 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000062 0.101485 0.025365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.282771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.2194510533 268 624 268 80 80 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 46 46 46 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 0 272.2160999999998 AuxInfo=1/0/N:22,21,18,6,5,8,19,20,4,15,9,16,17,7,12,10,13,11,14,3,2,1/CRV:7.3,8.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:46O1N2NCCCC3CCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s8;s2s7s9;s7;s11;s2s12;s1s3s11;s12;s13;s3;s17;s15;s16s19;s18;s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s15;s3;s17;s17;s16;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.165913 0.000000 2.332293 5.110951 0.000000 3.314761 3.832473 3.790431 0.000000 4.567437 4.481991 4.416965 1.558545 0.000000 5.892217 4.555681 5.824316 2.613329 1.546926 0.000000 3.214294 2.464289 3.440494 1.520017 2.585907 3.353877 0.000000 6.299261 3.526512 6.138145 3.204403 2.615641 1.546585 3.243041 0.000000 5.702554 2.431537 5.927641 2.994013 3.200947 2.610809 2.584936 1.556496 0.000000 4.556963 1.349883 4.680589 2.573448 3.229594 3.344670 1.450693 2.582976 1.519008 0.000000 2.453335 2.853802 2.440639 2.558278 3.635005 4.641106 1.405910 4.525084 3.852467 2.449411 0.000000 3.460202 2.483453 3.184236 3.879091 4.848149 5.643571 2.468977 5.173910 4.331693 2.813521 1.442510 0.000000 4.722153 1.388109 4.502538 4.333141 5.147163 5.556400 2.814662 4.713291 3.722714 2.357444 2.468015 1.446652 0.000000 1.270340 4.372332 1.385700 2.977200 4.033808 5.355411 2.538085 5.609876 5.122919 3.855804 1.518648 2.557284 3.865301 0.000000 3.773587 3.767583 3.307543 5.096054 6.076293 6.997199 3.805349 6.576700 5.761296 4.244681 2.538422 1.434143 2.479260 2.990841 0.000000 5.876696 2.417465 5.549964 5.763098 6.530535 6.846604 4.245087 5.844817 4.845167 3.651897 3.782097 2.486324 1.430585 5.043125 2.842913 0.000000 2.875836 6.578386 1.474681 4.829416 5.352573 6.856193 4.774462 7.378670 7.267886 6.090725 3.843123 4.578614 5.943412 2.510824 4.453003 6.927539 0.000000 3.774661 7.329657 2.523424 4.948690 5.097010 6.618998 5.293222 7.404092 7.581188 6.632616 4.709194 5.674963 6.925928 3.483567 5.793544 8.026631 1.547164 0.000000 5.125180 4.228153 4.619252 6.323508 7.252157 8.024899 4.926049 7.395635 6.508775 5.046798 3.802232 2.458729 2.840860 4.388220 1.397502 2.451171 5.690904 7.058525 0.000000 6.042979 3.700877 5.598561 6.608075 7.449876 7.960966 5.106450 7.081196 6.124247 4.810583 4.293716 2.852811 2.454339 5.251499 2.456126 1.397102 6.824081 8.084617 1.430917 0.000000 4.906092 7.433088 3.121693 5.341897 5.085535 6.479867 5.622130 7.208170 7.639964 6.786096 5.166891 6.019949 7.104165 4.279768 6.213290 8.148829 2.595984 1.545838 7.371409 8.265580 0.000000 6.056734 8.537713 4.546873 6.055268 5.500993 6.783708 6.620759 7.724366 8.383746 7.752134 6.403628 7.377386 8.378932 5.558289 7.693362 9.485734 3.965985 2.569982 8.869563 9.703372 1.544116 0.000000 2.535655 4.611465 3.235234 1.102880 2.187079 3.513351 2.152031 4.270670 4.075451 3.472940 2.636927 4.073539 4.844132 2.445800 5.070877 6.256336 4.039145 4.117512 6.402743 6.912940 4.754470 5.485194 0.000000 3.824451 4.131231 4.755656 1.109213 2.179736 2.719641 2.159251 3.309858 2.886157 2.839721 3.297869 4.516316 4.803644 3.767755 5.766822 6.200639 5.739733 5.861692 6.938624 7.127628 6.359398 6.987777 1.764722 0.000000 4.657365 4.422962 3.940271 2.191925 1.108992 2.189841 2.723669 2.894320 3.600546 3.366807 3.488859 4.575186 4.924528 3.872234 5.707746 6.240292 4.900943 4.635961 6.844949 7.075916 4.363165 4.857548 2.649715 3.085368 0.000000 4.799374 5.554492 4.739823 2.172911 1.108096 2.165009 3.483256 3.540226 4.201156 4.282921 4.391239 5.709511 6.154978 4.455409 6.845244 7.554796 5.404862 4.872272 8.094047 8.407349 4.910980 5.064667 2.356897 2.616990 1.776316 0.000000 6.730892 5.435755 6.420857 3.549155 2.175036 1.108692 4.320543 2.175080 3.546988 4.312168 5.519583 6.504620 6.418254 6.141897 7.816248 7.660872 7.352078 6.922677 8.830607 8.762991 6.579541 6.666948 4.316946 3.740279 2.517976 2.450610 0.000000 6.127636 5.048948 6.442811 2.849315 2.170568 1.110539 3.791893 2.171735 2.849537 3.783575 5.144163 6.204258 6.111402 5.802142 7.576975 7.416673 7.420496 7.177424 8.627551 8.559441 7.211369 7.460651 3.696906 2.515693 3.093709 2.479082 1.776241 0.000000 7.356892 4.265084 7.244406 4.204075 3.540941 2.165836 4.295906 1.107684 2.171209 3.481611 5.592309 6.162471 5.549243 6.705113 7.569611 6.559401 8.475584 8.450078 8.304167 7.861349 8.200478 8.617322 5.271561 4.135047 3.869189 4.323342 2.452722 2.481941 0.000000 6.430966 3.399277 5.875202 3.605347 2.896110 2.190916 3.379132 1.108078 2.186665 2.720433 4.445150 4.933232 4.446218 5.556882 6.259956 5.482459 7.140539 7.186837 7.002651 6.667359 6.806647 7.372575 4.591970 4.000174 2.734865 3.870614 2.520109 3.095159 1.774674 0.000000 5.652409 3.185394 6.273945 2.912292 3.330135 2.731227 2.872612 2.181312 1.109990 2.168194 4.197726 4.846578 4.388148 5.311479 6.258510 5.548309 7.528647 7.802646 7.084593 6.783486 8.028481 8.710388 3.938433 2.396281 4.018637 4.155861 3.748964 2.527040 2.607936 3.086156 0.000000 6.562085 2.426797 6.751452 4.067968 4.264063 3.524966 3.453602 2.190033 1.103106 2.114580 4.562682 4.738615 3.813855 5.950323 6.117179 4.670372 8.146590 8.549095 6.652404 6.035849 8.559782 9.346108 5.131453 3.921499 4.568598 5.272313 4.329012 3.729835 2.380354 2.621558 1.784865 0.000000 3.277036 4.665068 2.772229 5.250841 6.258745 7.364318 4.181819 7.156004 6.428377 4.918289 2.787276 2.191196 3.472710 2.635742 1.095473 3.938234 3.658701 5.111977 2.164574 3.449569 5.693109 7.203523 4.992521 5.968448 5.882958 6.884241 8.156939 7.923515 8.201427 6.868951 6.838289 6.914513 0.000000 3.225586 4.807131 1.021912 3.997295 4.377680 5.673398 3.465118 5.836685 5.745074 4.501815 2.537450 3.035048 4.194598 2.073073 3.206818 5.165932 2.164983 2.971326 4.388980 5.245900 3.052574 4.504506 3.683984 5.043496 3.688950 4.829968 6.187555 6.433712 6.924569 5.402792 6.260914 6.496570 2.896464 0.000000 3.754371 7.082585 2.110225 5.784628 6.253351 7.718454 5.550692 8.130043 8.020380 6.766485 4.484114 4.933768 6.291908 3.291973 4.526263 7.098953 1.107793 2.190032 5.592284 6.806242 2.843184 4.268929 5.072397 6.731189 5.678992 6.365739 8.174923 8.358994 9.226284 7.776408 8.375814 8.830186 3.657621 2.461852 0.000000 2.419660 6.891919 2.075884 5.009758 5.769226 7.279198 5.012076 7.838108 7.569728 6.382363 4.053770 4.815740 6.233465 2.560937 4.621670 7.219233 1.103867 2.185756 5.874481 7.071632 3.538957 4.752377 4.099476 5.771466 5.506331 5.770683 7.869984 7.705981 8.934050 7.729706 7.694100 8.458354 3.725072 2.991706 1.793129 0.000000 6.814065 2.601518 6.527221 6.320405 6.982519 7.066036 4.840144 5.880869 4.868569 3.948176 4.632111 3.462280 2.165209 5.991650 3.936793 1.094303 7.936382 8.965620 3.458324 2.184917 9.010665 10.287909 6.947047 6.658911 6.734292 8.053373 7.847661 7.607727 6.435182 5.524758 5.609602 4.449426 5.032096 6.097949 8.132271 8.252277 0.000000 3.447803 7.104684 2.769907 4.242201 4.390781 5.920743 4.860718 6.854304 7.048704 6.241782 4.517849 5.690299 6.877031 3.337161 6.033730 8.099003 2.173880 1.107688 7.376824 8.314031 2.185926 2.812568 3.338426 5.060961 4.128760 4.023557 6.247619 6.362914 7.872359 6.783374 7.147073 8.074968 5.441443 3.330870 3.095347 2.503421 8.990811 0.000000 4.443107 8.385985 3.449760 5.923124 6.092973 7.617121 6.326010 8.469872 8.641546 7.693828 5.697112 6.626236 7.929596 4.365015 6.609793 8.991963 2.163510 1.109153 7.841208 8.955202 2.178378 2.791123 5.013946 6.768528 5.685645 5.757603 7.888590 8.118572 9.505633 8.277767 8.810507 9.621965 5.816225 3.957970 2.519924 2.470123 9.961809 1.778534 0.000000 5.674812 5.323409 5.118903 7.250842 8.191873 9.041795 5.911336 8.462013 7.595603 6.122874 4.696931 3.451897 3.936394 5.033309 2.163538 3.437410 5.978976 7.421639 1.095651 2.189538 7.771734 9.303311 7.223793 7.886480 7.748232 8.980354 9.829716 9.651289 9.383541 8.045092 8.151558 7.746992 2.492236 4.936154 5.707121 6.108308 4.361107 7.854789 8.094184 0.000000 7.086192 4.581731 6.614622 7.682980 8.495992 8.940231 6.173798 7.973854 7.010988 5.778776 5.389242 3.948265 3.449400 6.320084 3.441625 2.166102 7.786360 9.073501 2.190455 1.095539 9.213733 10.661735 8.006691 8.177322 8.101821 9.470669 9.720486 9.543158 8.686104 7.525485 7.688850 6.802328 4.345137 6.231444 7.679267 8.032323 2.529656 9.353609 9.916405 2.512914 0.000000 5.467034 7.865435 3.454693 6.206721 6.008856 7.367469 6.280457 7.954910 8.341799 7.382027 5.647226 6.280653 7.382093 4.772437 6.255051 8.278877 2.817381 2.180742 7.284052 8.236694 1.109769 2.182076 5.650104 7.257327 5.199299 5.937136 7.466883 8.158657 8.953285 7.446800 8.813827 9.194805 5.684855 3.247722 2.612327 3.814335 9.166333 3.098776 2.535394 7.555295 9.109334 0.000000 4.717610 6.506176 2.807232 4.640236 4.273203 5.594331 4.821281 6.212007 6.690669 5.872648 4.482513 5.315867 6.267341 3.882463 5.678420 7.330603 2.849027 2.184105 6.817677 7.568992 1.109493 2.175354 4.244443 5.707100 3.428494 4.268705 5.697936 6.412019 7.198711 5.746205 7.162523 7.575375 5.336654 2.479253 3.196640 3.857512 8.130088 2.535784 3.096269 7.335021 8.527789 1.780198 0.000000 5.904416 8.372239 4.725962 5.522033 4.869391 6.112944 6.311290 7.209768 7.925941 7.446795 6.300135 7.423994 8.369185 5.509087 7.912857 9.577112 4.289541 2.834068 9.160245 9.927655 2.196993 1.106166 4.962043 6.360474 4.387410 4.266891 5.961674 6.692130 8.058526 6.987222 8.151451 8.934092 7.480549 4.779821 4.831676 4.951092 10.337469 2.624904 3.150502 9.688562 10.932688 3.107657 2.538131 0.000000 6.914454 8.830386 5.213534 6.610436 5.860620 6.991613 7.104884 7.856772 8.660091 8.100205 6.949155 7.829776 8.715523 6.276832 8.170463 9.762232 4.791613 3.534705 9.263188 10.007590 2.203900 1.105231 6.187339 7.571286 5.098505 5.489444 6.732637 7.758583 8.683356 7.392086 9.084001 9.566457 7.769613 4.971609 4.967413 5.678931 10.502774 3.827885 3.808686 9.707822 10.924437 2.529872 2.522292 1.787315 0.000000 6.526342 9.475943 5.144227 6.897760 6.451975 7.773959 7.493397 8.762689 9.369270 8.695012 7.184016 8.151543 9.242544 6.176540 8.345155 10.330186 4.274297 2.834459 9.521429 10.454855 2.197815 1.106207 6.213851 7.788448 5.881401 5.940015 7.674213 8.385907 9.664264 8.447722 9.642224 10.350814 7.741279 5.227038 4.471818 4.923288 11.179994 3.175231 2.601368 9.865162 11.401363 2.547361 3.103339 1.785532 1.787184 0.000000 C19H24N2O 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 0 272.2160999999998 AuxInfo=1/0/N:22,21,18,6,5,8,19,20,4,15,9,16,17,7,12,10,13,11,14,3,2,1/CRV:7.3,8.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1/rA:46O1N2NCCCC3CCC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s8;s2s7s9;s7;s11;s2s12;s1s3s11;s12;s13;s3;s17;s15;s16s19;s18;s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s15;s3;s17;s17;s16;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3075463 0.2189059 0.1469158 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= 16290 NPrTT= 82344 LenC2= 14360 LenP2D= 44921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 259 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -921.508318910206 -921.422330903449 0.085988006757 -921.717492002599 -0.295161099150 -921.610768183635 0.106723818964 -921.901506738615 -0.290738554980 -921.942631938195 -0.041125199580 -921.944672517839 -0.002040579644 -921.945406429311 -0.000733911472 -921.945530343060 -0.000123913749 -921.945545169271 -0.000014826211 -921.945548509744 -0.000003340474 -921.945521880360 0.000026629385 -921.945522281258 -0.000000400898 -921.945522171499 0.000000109759 -921.945522421771 -0.000000250272 -921.945522443675 -0.000000021904 -921.945522445495 -0.000000001820 -921.945522445628 -0.000000000133 -921.945522445693 -0.000000000065 -921.945522445714 -0.000000000021 -921.945522446 20 9.171750313389e+02 -5.689562077302e+03 2.077222072464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420970. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.78D+02 1.26D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.49D+02 3.18D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.29D-01 5.69D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.47D-04 1.02D-03. 76 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.81D-08 1.23D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.79D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.45D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.347 -19.675 276.079 -22.105 11.133 155.875 413.983 -23.759 517.060 -68.028 40.379 307.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5193.900S 2017-11-23T14:58:14.000+01:00 -18.73696 -14.03273 -13.99129 -10.00634 -9.94189 -9.93888 -9.93703 -9.92939 -9.92604 -9.92427 -9.91203 -9.91123 -9.91115 -9.90518 -9.90223 -9.90101 -9.89898 -9.89796 -9.89445 -9.89383 -9.89260 -9.88926 -0.94898 -0.86447 -0.84848 -0.77538 -0.75786 -0.73188 -0.72119 -0.69240 -0.68672 -0.66886 -0.66173 -0.62366 -0.59767 -0.58473 -0.56725 -0.55242 -0.53820 -0.53314 -0.52006 -0.50684 -0.48476 -0.46869 -0.45339 -0.43793 -0.42041 -0.41238 -0.40618 -0.40406 -0.39667 -0.38956 -0.38900 -0.38274 -0.37888 -0.37274 -0.36837 -0.35787 -0.35006 -0.34452 -0.34070 -0.33465 -0.32906 -0.32493 -0.31856 -0.31295 -0.30571 -0.30097 -0.29476 -0.29217 -0.29073 -0.28334 -0.27931 -0.27333 -0.26826 -0.22418 -0.21971 -0.21271 -0.20430 -0.19518 -0.08323 -0.04852 -0.03528 -0.01463 0.03445 0.04774 0.07183 0.07926 0.09110 0.09681 0.10111 0.10944 0.11381 0.11847 0.12130 0.12235 0.12555 0.12943 0.13318 0.13467 0.14017 0.14567 0.14765 0.15007 0.15477 0.15812 0.16308 0.16719 0.17385 0.17749 0.18239 0.18590 0.19081 0.20158 0.20555 0.20694 0.21024 0.21251 0.21368 0.21985 0.23210 0.23272 0.23725 0.24606 0.25505 0.25879 0.25984 0.26459 0.26784 0.27498 0.27943 0.28287 0.28910 0.29291 0.29752 0.29876 0.30395 0.31151 0.31508 0.32314 0.32907 0.33342 0.33737 0.33854 0.34788 0.35296 0.35855 0.36184 0.36633 0.36822 0.38017 0.38687 0.38793 0.38978 0.40262 0.40907 0.41006 0.41187 0.41855 0.42198 0.42592 0.43521 0.43835 0.44211 0.45771 0.45886 0.46511 0.47500 0.48543 0.49827 0.50865 0.51482 0.51868 0.52422 0.54067 0.55628 0.56586 0.57615 0.58122 0.58489 0.59842 0.60518 0.61223 0.63173 0.63860 0.65514 0.68079 0.68568 0.69091 0.70293 0.71413 0.73108 0.76915 0.79711 0.80889 0.82033 0.83480 0.84319 0.86251 0.86403 0.88476 0.90317 0.92412 0.92955 0.95080 0.95826 0.96745 0.97094 0.97587 0.98615 0.99711 1.00305 1.01040 1.02907 1.03104 1.05615 1.06369 1.07216 1.08366 1.10384 1.10954 1.11735 1.12581 1.12641 1.13643 1.14421 1.15726 1.17460 1.17928 1.19342 1.21257 1.22468 1.24795 1.27140 1.28842 1.29995 1.31722 1.32959 1.34481 1.39755 1.41946 1.45044 1.48164 1.49249 1.53176 1.74840 22.31232 22.47403 22.49094 22.51969 22.56391 22.57907 22.58352 22.59749 22.61561 22.63202 22.63647 22.65509 22.66660 22.68214 22.68890 22.69770 22.70424 22.77239 22.83035 31.48698 31.57628 41.57572 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 O N N 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 -0.245031 -0.027681 -0.356092 -0.567221 -0.396051 -0.386637 0.227271 -0.394673 -0.503080 -0.040554 0.102549 0.245458 -0.092018 0.064419 -0.360073 -0.330006 -0.397294 -0.329559 -0.259567 -0.234322 -0.350883 -0.684925 0.249178 0.206098 0.198784 0.207263 0.204090 0.189750 0.207913 0.211280 0.200554 0.239540 0.251133 0.318342 0.211114 0.258122 0.263892 0.213836 0.197488 0.227013 0.231578 0.194259 0.192841 0.213216 0.217846 0.210841 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 O N N C C C C C C C C C C C C C C C C C C C -0.245031 -0.027681 -0.037750 -0.111946 0.009996 0.007202 0.227271 0.024520 -0.062986 -0.040554 0.102549 0.245458 -0.092018 0.064419 -0.108940 -0.066114 0.071943 0.081765 -0.032554 -0.002744 0.036218 -0.043023 0.00000 -1.12092064e+00 -1.42859846e-02 -1.26072982e+00 2.46346796e+02 -1.96749969e+01 2.76078756e+02 -2.21052799e+01 1.11334434e+01 1.55874707e+02 -6.4812 -3.7069 -0.0006 -0.0006 0.0005 4.4560 11.0584 19.4055 32.1997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5561 18.7783 32.1397 56.0941 71.0579 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