Gaussian 09 GINC-KIMIK2079 CBGUSER 000211570 EM64L-G09RevD.01 19-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 286.2194999999998 0 1 AuxInfo=1/0/N:11,23,8,21,22,16,17,6,7,19,20,14,15,4,5,9,10,18,12,13,3,1,2/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18053.inp" -scrdir="/scratch/" chk=000211570.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211570 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 10 12 13 18 4 5 9 6 24 25 7 26 27 8 28 29 8 30 31 32 33 10 34 35 11 36 37 38 39 13 14 15 16 40 17 41 17 42 43 19 20 21 44 22 45 23 46 23 47 48 1.4741 1.367 1.4004 1.3906 1.501 1.5008 1.4975 1.5377 1.1112 1.1114 1.5378 1.1109 1.1126 1.5337 1.1085 1.1049 1.5336 1.105 1.1085 1.1063 1.1056 1.5428 1.1092 1.115 1.5201 1.1124 1.0997 1.0995 1.0941 1.4208 1.3996 1.3931 1.3992 1.0926 1.4006 1.0895 1.3967 1.09 1.0874 1.3994 1.4074 1.398 1.086 1.3926 1.0865 1.3977 1.0896 1.4024 1.0896 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 10 13 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 3 3 3 10 10 34 1 1 1 9 9 11 10 10 10 37 37 38 1 1 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 5 9 9 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 9 11 36 11 36 36 37 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 119.3418 118.194 111.206 110.7206 110.988 109.7702 107.8239 112.67 109.612 109.8473 107.03 109.7573 112.7227 107.7133 109.9189 109.4508 107.1823 111.0304 109.3944 109.6835 109.5959 110.5616 106.4636 111.1847 109.5995 109.3472 110.5541 109.5972 106.4378 109.9358 110.1905 110.1719 110.1827 110.162 106.1364 107.9457 113.6813 110.5095 111.2 108.1938 105.1929 107.7799 101.3278 108.6251 113.8004 112.3338 112.1813 110.8809 111.4592 111.6688 105.8825 108.2884 108.4319 114.417 126.3255 119.2575 121.4899 117.1662 121.0214 119.3444 120.6536 119.997 119.1251 119.5264 121.3466 121.1233 119.0984 119.7782 120.1273 119.6157 120.257 124.8546 112.6807 122.4263 118.0489 120.9809 120.9698 118.1169 119.8126 122.0704 120.7291 119.3849 119.8859 120.621 119.6108 119.7682 120.0576 120.0894 119.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 18 18 13 13 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 1 1 1 9 9 9 36 36 36 1 1 14 14 1 1 13 13 2 2 12 12 12 12 40 40 13 13 41 41 14 14 42 42 2 2 20 20 2 2 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 12 12 13 13 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 11 36 13 14 12 15 19 20 6 24 25 6 24 25 7 26 27 7 26 27 10 34 35 10 34 35 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 1 11 36 1 11 36 1 11 36 37 38 39 37 38 39 37 38 39 2 15 2 15 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 81.8736 -158.3608 -40.0774 173.8435 -6.1959 -73.0512 113.4079 -10.2294 171.9843 -59.8548 -179.21 62.9052 176.2602 56.905 -60.9797 59.6626 -63.2171 178.7508 -176.6046 60.5157 -57.5164 -88.1317 35.7247 153.7326 147.8584 -88.2852 29.7227 57.4534 -63.6301 179.9442 175.7066 54.6231 -61.8026 -66.9606 171.9559 55.5302 -57.176 -179.7032 63.9771 67.3447 -55.1824 -171.5022 -175.1907 62.2822 -54.0376 -55.1807 66.4483 -176.7716 65.7842 -172.5868 -55.8067 -177.1613 -55.5324 61.2478 55.0873 -66.5463 176.6841 177.0614 55.4278 -61.3418 -65.9192 172.4472 55.6776 -124.9743 123.5021 -5.3484 109.6837 -1.84 -130.6904 -5.3635 -116.8872 114.2624 61.4503 -56.2389 -177.688 176.8373 59.1481 -62.3011 -54.2349 -171.9241 66.6267 6.9803 -179.7265 -172.9833 0.3099 179.9211 -0.8939 -0.12 179.065 173.176 -6.338 -0.397 -179.911 0.0263 179.928 -179.1641 0.7376 0.2981 -179.7371 179.8029 -0.2323 -0.1154 179.92 179.9835 0.019 -177.5702 2.6799 0.0099 -179.74 177.7483 -2.3411 -0.0995 179.8111 0.0778 179.9217 179.8277 -0.3283 0.1029 -179.9469 -179.8056 0.1446 -0.0742 179.854 -179.9174 0.0109 -0.0191 -179.9475 -179.9692 0.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15261 LenP2D= 47322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.66D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00388 0.00490 0.00512 0.00540 0.00622 0.00739 0.01256 0.01594 0.01831 0.01944 0.01989 0.02016 0.02040 0.02057 0.02081 0.02092 0.02099 0.02102 0.02108 0.02110 0.02117 0.02117 0.02119 0.02124 0.02134 0.02140 0.02141 0.02295 0.02944 0.03912 0.04102 0.04309 0.04429 0.04626 0.04879 0.04982 0.05290 0.05324 0.05433 0.05693 0.05727 0.05807 0.06042 0.06377 0.06689 0.07882 0.07958 0.08018 0.08149 0.08452 0.08941 0.09050 0.09195 0.09332 0.11970 0.12328 0.13021 0.15208 0.15744 0.15895 0.15963 0.15989 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16100 0.16252 0.17755 0.19230 0.19896 0.21394 0.21950 0.22000 0.22030 0.22240 0.22663 0.23606 0.24016 0.24464 0.25019 0.25360 0.27362 0.27470 0.27722 0.28411 0.28735 0.29417 0.29811 0.31060 0.31928 0.32190 0.32332 0.32406 0.32448 0.32507 0.32546 0.32740 0.32779 0.32974 0.33042 0.33083 0.33122 0.33303 0.33488 0.33734 0.34184 0.34349 0.34502 0.34781 0.34816 0.34858 0.34891 0.34948 0.35120 0.35243 0.35284 0.35378 0.40269 0.41372 0.41769 0.41851 0.43527 0.44394 0.45063 0.45510 0.45608 0.45772 0.45862 0.45987 0.46560 0.47143 0.48739 0.54859 RFO step: Lambda=-2.73451478D-08. 1 2 0.00097702 0.00000050 0.00000017 0.00000001 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 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 A89 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 2.81855 2.64223 2.68162 2.67687 2.81239 2.81431 2.80608 2.91392 2.09002 2.12175 2.91321 2.11955 2.09051 2.91994 2.09235 2.09178 2.92073 2.09151 2.09262 2.09719 2.09039 2.94471 2.11275 2.08798 2.89145 2.09658 2.08414 2.08688 2.08893 2.69591 2.67847 2.65679 2.67395 2.07443 2.67393 2.06840 2.66854 2.07076 2.06878 2.67108 2.67016 2.67067 2.06863 2.66594 2.06763 2.67234 2.07145 2.67603 2.07094 2.06970 2.07314 2.09323 1.94483 1.95691 1.95804 1.94187 1.89911 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0.00007 0.00005 0.00006 0.00005 0.00007 0.00008 0.00007 -0.00007 -0.00008 -0.00007 -0.00009 -0.00010 -0.00009 -0.00006 -0.00006 -0.00006 0.00029 0.00032 0.00020 0.00018 0.00022 0.00009 0.00024 0.00027 0.00015 0.00033 0.00030 0.00036 0.00026 0.00023 0.00030 0.00039 0.00035 0.00042 -0.00001 0.00010 -0.00004 0.00006 -0.00006 -0.00001 -0.00002 0.00003 0.00003 0.00006 -0.00007 -0.00004 -0.00002 0.00004 -0.00007 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00002 2.81862 2.64220 2.68162 2.67683 2.81238 2.81426 2.80603 2.91393 2.09001 2.12178 2.91322 2.11957 2.09050 2.91995 2.09234 2.09178 2.92070 2.09151 2.09262 2.09720 2.09039 2.94471 2.11277 2.08797 2.89144 2.09657 2.08413 2.08688 2.08894 2.69590 2.67847 2.65679 2.67395 2.07444 2.67393 2.06841 2.66855 2.07076 2.06878 2.67108 2.67016 2.67066 2.06865 2.66594 2.06763 2.67234 2.07146 2.67604 2.07094 2.06970 2.07312 2.09311 1.94480 1.95701 1.95804 1.94188 1.89916 1.92881 1.91716 1.90651 1.86891 1.93745 1.93891 1.88471 1.90337 1.92418 1.87421 1.93244 1.89940 1.90771 1.91225 1.93291 1.87803 1.93323 1.90774 1.89858 1.93284 1.91188 1.87844 1.92016 1.90851 1.92935 1.90814 1.92961 1.86719 1.96221 1.94755 1.88918 1.90854 1.88869 1.86402 1.93774 1.81816 1.88118 1.98897 1.89743 1.93697 1.93138 1.92640 1.92373 1.88785 1.90168 1.89189 2.01905 2.18412 2.08001 2.11060 2.06346 2.10510 2.08998 2.09417 2.09843 2.09695 2.06323 2.12301 2.10973 2.07798 2.09544 2.08449 2.09358 2.10512 2.15535 2.01478 2.11210 2.07679 2.10001 2.10637 2.08228 2.07608 2.12482 2.10793 2.08057 2.09467 2.10385 2.08386 2.09548 2.08341 2.09982 2.09995 1.28865 -2.84643 -0.78768 3.02377 -0.12045 -1.19597 2.04138 -0.25457 2.93384 -1.01990 -3.13451 1.10127 3.05206 0.93745 -1.10995 1.02189 -1.09922 3.13303 -3.05064 1.11144 -0.93950 -1.28167 0.87005 2.91625 2.79745 -1.33401 0.71219 0.98194 -1.12083 3.11584 3.08598 0.98321 -1.06331 -1.15218 3.02824 0.98172 -0.98846 -3.12281 1.11381 1.15333 -0.98101 -3.02758 -3.07618 1.07266 -0.97391 -0.94404 1.15184 -3.08010 1.15106 -3.03625 -0.98500 -3.06315 -0.96727 1.08397 0.94890 -1.14719 3.08481 3.06853 0.97243 -1.07874 -1.14544 3.04165 0.99047 -2.13129 2.10553 -0.06476 1.97850 -0.06786 -2.23815 -0.04575 -2.09211 2.02079 1.01196 -1.07721 3.11667 3.12626 1.03709 -1.05221 -1.00801 -3.09718 1.09670 0.07932 3.12287 -3.05981 -0.01626 -3.13137 -0.02696 0.00751 3.11192 3.05931 -0.08162 0.01316 -3.12778 0.00428 3.13631 -3.10004 0.03199 -0.00123 3.14136 3.13968 -0.00092 -0.00751 3.13308 -3.13944 0.00114 -3.09781 0.03890 -0.00555 3.13115 3.10038 -0.04417 0.00434 -3.14021 0.00255 3.13924 -3.13414 0.00255 -0.00010 3.14079 -3.13865 0.00224 0.00158 3.13965 -3.13507 0.00300 -0.00282 -3.14090 3.13947 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.006209 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.360952e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 10 12 13 18 4 5 9 6 24 25 7 26 27 8 28 29 8 30 31 32 33 10 34 35 11 36 37 38 39 13 14 15 16 40 17 41 17 42 43 19 20 21 44 22 45 23 46 23 47 48 1.4915 1.3982 1.4191 1.4165 1.4883 1.4893 1.4849 1.542 1.106 1.1228 1.5416 1.1216 1.1062 1.5452 1.1072 1.1069 1.5456 1.1068 1.1074 1.1098 1.1062 1.5583 1.118 1.1049 1.5301 1.1095 1.1029 1.1043 1.1054 1.4266 1.4174 1.4059 1.415 1.0977 1.415 1.0946 1.4121 1.0958 1.0948 1.4135 1.413 1.4133 1.0947 1.4108 1.0941 1.4141 1.0962 1.4161 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 10 13 4 4 5 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 3 3 3 10 10 34 1 1 1 9 9 11 10 10 10 37 37 38 1 1 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 5 9 9 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 34 35 34 35 35 9 11 36 11 36 36 37 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 118.7822 119.9333 111.4303 112.1228 112.1872 111.2612 108.8109 110.5134 109.843 109.2371 107.0826 111.0075 111.0929 107.9837 109.0545 110.2486 107.385 110.7218 108.8281 109.3024 109.5634 110.7495 107.6012 110.7657 109.3053 108.7819 110.7456 109.5412 107.6251 110.0145 109.3501 110.5441 109.3286 110.5597 106.9817 112.4214 111.5848 108.2438 109.3511 108.2201 106.8005 111.0274 104.1721 107.7884 113.9604 108.711 110.9767 110.6575 110.3772 110.2227 108.1642 108.957 108.3983 115.6823 125.1404 119.1771 120.9315 118.2252 120.6121 119.7465 119.9904 120.2285 120.1464 118.2147 121.6389 120.8784 119.0598 120.0595 119.4329 119.9537 120.6134 123.4954 115.435 121.0142 118.9913 120.3228 120.6853 119.306 118.9509 121.7429 120.7759 119.2085 120.015 120.5414 119.3965 120.0621 119.3704 120.3103 120.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 18 18 13 13 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 1 1 1 9 9 9 36 36 36 1 1 14 14 1 1 13 13 2 2 12 12 12 12 40 40 13 13 41 41 14 14 42 42 2 2 20 20 2 2 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 12 12 13 13 18 18 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 11 36 13 14 12 15 19 20 6 24 25 6 24 25 7 26 27 7 26 27 10 34 35 10 34 35 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 1 11 36 1 11 36 1 11 36 37 38 39 37 38 39 37 38 39 2 15 2 15 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 73.8013 -163.1189 -45.1635 173.2954 -6.8576 -68.5664 116.9256 -14.5826 168.1037 -58.4322 -179.5856 63.1056 174.8779 53.7244 -63.5844 58.5473 -62.9831 179.5068 -174.798 63.6716 -53.8385 -73.4133 49.8661 167.1048 160.3063 -76.4143 40.8244 56.2614 -64.2189 178.527 176.8088 56.3285 -60.9256 -66.0174 173.5023 56.2482 -56.6359 -178.9273 63.8146 66.0809 -56.2104 -173.4686 -176.2512 61.4575 -55.8007 -54.093 65.991 -176.4809 65.9485 -173.9675 -56.4394 -175.5092 -55.4253 62.1029 54.3721 -65.7249 176.7508 175.819 55.7221 -61.8023 -65.6255 174.2775 56.7532 -122.1305 120.6197 -3.7217 113.3493 -3.9005 -128.2419 -2.6348 -119.8846 115.774 57.9624 -61.7367 178.5512 179.1067 59.4076 -60.3044 -57.7766 -177.4757 62.8122 4.5448 178.9217 -175.312 -0.935 -179.411 -1.5444 0.4311 178.2977 175.284 -4.68 0.7578 -179.2062 0.2463 179.6955 -177.6152 1.834 -0.0726 179.9848 179.8902 -0.0525 -0.4306 179.5116 -179.8743 0.0679 -177.4877 2.232 -0.3184 179.4013 177.6374 -2.5329 0.2512 -179.9191 0.1447 179.865 -179.574 0.1464 -0.008 179.9531 -179.8328 0.1283 0.0918 179.8883 -179.6263 0.1702 -0.1611 -179.9576 179.878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 286.2194999999998 AuxInfo=1/0/N:11,23,8,21,22,16,17,6,7,19,20,14,15,4,5,9,10,18,12,13,3,1,2/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721916 0.000000 3.509513 6.008689 0.000000 4.550031 7.208255 1.501035 0.000000 4.456234 6.605489 1.500784 2.476931 0.000000 5.752144 8.348137 2.485746 1.537664 2.931248 0.000000 5.678816 7.828128 2.485493 2.928999 1.537845 2.511554 0.000000 6.414157 8.825800 2.933736 2.531623 2.534046 1.533663 1.533583 0.000000 2.437702 4.932143 1.497509 2.467031 2.470795 3.822059 3.824639 4.343012 0.000000 1.474125 4.193159 2.458991 3.203264 3.728662 4.468466 4.865361 5.316153 1.542840 0.000000 2.316023 4.666852 3.606045 3.861066 4.939720 5.237797 6.088549 6.280945 2.565901 1.520080 0.000000 1.366972 2.461397 3.835195 5.098480 4.510815 6.053341 5.562496 6.531314 3.149935 2.452859 3.592938 0.000000 2.343748 1.400375 5.209878 6.499350 5.746007 7.464942 6.811966 7.878031 4.413776 3.714217 4.587937 1.420840 0.000000 2.468604 3.722369 3.430429 4.751371 3.915783 5.389824 4.661655 5.725525 3.323247 2.925521 4.332292 1.399565 2.433377 0.000000 3.641056 2.383932 6.042589 7.406796 6.372233 8.187074 7.253398 8.453684 5.479016 4.895568 5.899981 2.449411 1.393083 2.822931 0.000000 3.710505 4.174547 4.594116 5.932589 4.783442 6.354258 5.284046 6.496035 4.639822 4.321218 5.699163 2.415727 2.779725 1.399167 2.424103 0.000000 4.168146 3.666503 5.778557 7.156852 5.950965 7.694361 6.573702 7.833210 5.565403 5.134189 6.364056 2.807059 2.408702 2.434862 1.400639 1.396681 0.000000 3.022485 1.390580 6.527374 7.534471 7.367149 8.726532 8.582507 9.412848 5.392555 4.347063 4.415988 3.153045 2.394750 4.466753 3.391104 5.057046 4.633185 0.000000 3.233176 2.473095 6.577837 7.451370 7.593665 8.530632 8.659321 9.373287 5.624092 4.309962 4.311178 3.327601 2.861118 4.444266 3.731004 5.036169 4.748877 1.399385 0.000000 3.986502 2.328924 7.439187 8.368287 8.261094 9.674134 9.581990 10.367555 6.148957 5.216420 4.979630 4.365611 3.621781 5.735418 4.575433 6.368244 5.892981 1.407426 2.459941 0.000000 4.306873 3.710568 7.543010 8.230086 8.682469 9.333902 9.742950 10.316420 6.560933 5.157644 4.781856 4.628923 4.254118 5.719088 5.092329 6.358030 6.096014 2.398408 1.397962 2.811796 0.000000 4.888538 3.614354 8.293190 9.056640 9.261699 10.374373 10.558115 11.213637 7.008582 5.925144 5.384927 5.410605 4.788549 6.755183 5.727670 7.440183 7.008274 2.401545 2.814470 1.392567 2.425654 0.000000 5.026907 4.155080 8.344190 8.997141 9.456497 10.221862 10.636033 11.194461 7.196546 5.903631 5.297936 5.523935 5.046543 6.753669 5.946613 7.441400 7.099888 2.770384 2.429955 2.428051 1.397696 1.402394 0.000000 4.324512 7.045125 2.123417 1.111179 3.423473 2.178559 3.921294 3.491378 2.661651 2.865243 3.211478 5.026822 6.416203 4.838032 7.413262 6.099309 7.271361 7.169185 6.938994 7.983496 7.572486 8.526911 8.341459 0.000000 5.069928 7.680735 2.185026 1.111416 2.795427 2.181767 3.378846 2.837045 2.769065 3.757665 4.170662 5.763195 7.113036 5.566184 8.092665 6.773690 7.938251 8.012576 8.058567 8.701318 8.796597 9.380288 9.428020 1.786994 0.000000 4.976705 7.071327 2.185045 2.798383 1.110890 3.386264 2.182452 2.844025 2.770733 4.243980 5.250009 5.207873 6.375760 4.815293 7.081254 5.713184 6.783292 7.840194 8.196684 8.586898 9.248495 9.589169 9.895462 3.801973 2.659755 0.000000 4.154186 5.950011 2.122785 3.423764 1.112573 3.921056 2.177677 3.492709 2.670241 3.799262 5.152762 3.949782 5.038253 3.316098 5.528074 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7.534697 5.488766 6.877375 8.384612 7.958928 9.481947 8.725138 10.125067 9.784788 2.479123 3.095022 4.055048 4.165433 0.000000 6.506436 9.168728 3.450000 2.175180 3.931614 1.106925 3.501498 2.196529 4.634140 5.135805 5.641561 6.850036 8.265966 6.156515 8.970988 7.085774 8.454870 9.359729 8.970133 10.298781 9.584794 10.830978 10.502914 2.516122 2.484552 4.174207 4.974109 1.786743 0.000000 6.689546 8.756962 3.447941 3.930312 2.174779 3.501427 1.106781 2.196738 4.634660 5.915687 7.064219 6.500425 7.684063 5.515067 7.987683 5.945207 7.209318 9.568773 9.679200 10.558027 10.768135 11.558944 11.662584 4.974522 4.173349 2.480506 2.525487 3.839088 4.358235 0.000000 5.747103 7.789054 2.767745 3.344750 2.168430 2.814876 1.107368 2.181755 4.109351 5.028484 6.325369 5.385611 6.590125 4.219470 6.824099 4.588684 5.949120 8.520583 8.443079 9.647136 9.521553 10.596556 10.546974 4.159406 4.046724 3.091721 2.481156 2.648360 3.838170 1.787017 0.000000 6.952748 9.483524 3.374766 2.826956 2.825303 2.180719 2.180805 1.109787 4.599820 5.745508 6.466743 7.191388 8.562585 6.427235 9.176717 7.239329 8.591594 9.983643 9.923780 10.867903 10.764212 11.634885 11.592233 3.836983 2.659796 2.655566 3.840344 3.093974 2.500197 2.501964 3.094207 0.000000 7.423822 9.822640 3.946227 3.504343 3.505023 2.193360 2.193926 1.106187 5.397747 6.316879 7.245585 7.387377 8.720206 6.359812 9.121751 6.912955 8.313012 10.349112 10.129985 11.398538 11.007242 12.177221 12.001987 4.346307 3.844944 3.841457 4.351244 2.505097 2.559130 2.557668 2.507419 1.781116 0.000000 3.207160 5.721045 2.162503 2.677513 2.890273 4.155750 4.298697 4.631475 1.118021 2.198352 2.574454 4.105772 5.329462 4.319315 6.436595 5.638586 6.574544 6.057221 6.333191 6.628022 7.124373 7.386758 7.619809 2.893647 2.509466 2.756541 3.217392 4.678130 4.788851 5.005080 4.806868 4.609212 5.725639 0.000000 2.463503 4.606555 2.110231 3.397161 2.557389 4.607156 4.006770 4.869039 1.104909 2.173872 3.300774 2.836976 3.989075 2.941939 4.916499 4.121688 4.977877 5.296243 5.710213 6.068448 6.781616 7.084073 7.407645 3.710045 3.686880 2.898275 2.260177 4.821821 5.512371 4.638138 4.218358 5.127284 5.876154 1.784631 0.000000 2.113429 4.696283 2.502561 2.889054 3.930874 3.962500 4.793110 5.037515 2.183651 1.109461 2.188035 2.657163 3.986886 2.722725 4.996557 4.062985 5.033993 4.753659 4.414308 5.760050 5.193297 6.370292 6.128213 2.317192 3.663574 4.575000 4.177935 3.764026 4.613043 5.814705 4.661516 5.583943 5.874453 2.967966 2.875906 0.000000 2.605974 4.630233 4.513251 4.601914 5.885049 5.922874 6.992196 7.086633 3.541756 2.179025 1.102882 3.837721 4.677564 4.674267 5.995290 5.993317 6.563332 4.063967 3.771840 4.540032 3.990031 4.720634 4.469277 3.800277 4.902046 6.183860 6.115231 5.948935 6.288953 7.959646 7.054903 7.375048 8.008808 3.662370 4.171116 2.522589 0.000000 2.634881 4.738151 4.152694 4.434317 5.255055 5.946283 6.596875 6.825836 2.844012 2.176563 1.104328 4.022583 4.891680 4.902273 6.262546 6.274903 6.860587 4.522309 4.765827 4.765620 5.207702 5.209469 5.421120 3.978404 4.418596 5.287872 5.418837 6.235343 6.395729 7.416128 6.881254 6.906809 7.866650 2.539964 3.319987 3.103540 1.787528 0.000000 3.369376 5.902547 3.611318 3.315898 4.920292 4.719504 5.987807 5.847075 2.849098 2.175416 1.105417 4.586289 5.729830 5.067081 6.998000 6.471942 7.322604 5.624647 5.454145 6.104212 5.777837 6.392942 6.242914 2.589718 3.337636 5.007945 5.412323 5.029218 4.958555 6.928099 6.280715 5.950660 6.812338 2.600269 3.783196 2.549578 1.797329 1.792225 0.000000 2.777708 4.652526 2.380590 3.503817 3.154585 4.091464 3.781554 4.608453 2.635706 2.621478 4.133467 2.183912 3.450652 1.097739 3.931040 2.184320 3.451735 5.282614 5.169539 6.492807 6.317923 7.432510 7.364832 3.580616 4.427121 4.146404 2.954977 3.668860 5.077531 4.645587 3.296995 5.374078 5.303233 3.750627 2.616092 2.240476 4.566511 4.742751 4.589225 0.000000 4.542839 2.611751 7.096942 8.324658 7.617956 9.108706 8.442862 9.546606 6.486428 5.887670 6.868341 3.439137 2.151672 3.927866 1.094551 3.445575 2.196604 3.624886 4.081925 4.670232 5.382805 5.837478 6.146458 8.175693 9.075347 8.403550 6.877053 8.624074 10.058562 9.003446 7.878668 10.249228 10.203055 7.368106 5.857720 5.992857 6.737444 7.003175 7.872220 5.025102 0.000000 4.660860 5.326702 4.617922 5.735780 4.834430 5.869667 4.957873 6.039891 5.008504 5.003819 6.492898 3.437225 3.910794 2.170083 3.436849 1.095800 2.178323 6.216131 6.102739 7.550607 7.379052 8.606394 8.540676 5.909642 6.698580 5.906823 4.295982 5.190777 6.881421 5.508206 4.072094 6.961508 6.402980 6.109751 4.652331 4.581161 6.754147 7.043465 7.044444 2.500109 4.359406 0.000000 5.331916 4.600525 6.620270 7.850907 6.889837 8.230894 7.285471 8.456364 6.545772 6.261758 7.588437 3.937785 3.435186 3.452293 2.178885 2.183372 1.094752 5.618216 5.706575 6.870387 7.031040 7.997080 8.076233 7.888595 8.746474 7.853357 6.143505 7.587342 9.235061 7.747076 6.493730 9.308108 8.890004 7.594527 5.959507 6.058845 7.636835 7.954095 8.396004 4.357211 2.535808 2.518519 0.000000 3.146848 2.758343 6.158460 6.834932 7.317506 7.745081 8.181303 8.738900 5.470800 4.123758 4.557962 2.911634 2.623721 3.780737 3.344243 4.299032 4.127358 2.181419 1.094674 3.450571 2.185085 3.926520 3.451900 6.215277 7.596244 8.059695 7.080769 7.250798 8.403699 9.087801 7.730865 9.412895 9.451863 6.234704 5.488985 3.959352 3.933244 5.035343 5.461379 4.473491 3.763254 5.223171 4.966349 0.000000 4.338243 2.571688 7.805258 8.699512 8.637579 10.037357 9.978763 10.751372 6.484488 5.610125 5.488552 4.727528 3.972533 6.123631 4.923557 6.772551 6.275965 2.165734 3.440570 1.094141 3.920461 2.193521 3.456204 8.300332 9.006507 8.951586 8.174816 9.955954 10.745508 10.653569 9.888954 11.082072 11.708448 6.733898 6.106407 6.296071 5.160986 5.019967 6.551625 6.853630 4.803963 7.864996 7.087779 4.338838 0.000000 4.909598 4.655375 7.835593 8.149587 9.173501 9.103575 10.052023 10.329991 7.075872 5.541621 5.299879 5.186729 4.997375 6.097451 5.777464 6.740760 6.610230 3.426936 2.170443 3.922759 1.096166 3.438919 2.179958 7.286012 8.789047 9.796597 9.125608 8.664029 9.521883 11.043226 9.694460 10.922125 11.046894 7.597139 7.337060 5.371898 4.292381 5.758356 6.017572 6.581126 5.998882 7.595013 7.383309 2.506859 5.016551 0.000000 5.762406 4.560996 9.203717 9.782612 10.275340 11.135932 11.580468 12.097863 7.902533 6.737128 6.132022 6.401904 5.835187 7.787757 6.829221 8.550540 8.142760 3.428394 3.927763 2.170014 3.438679 1.095896 2.181998 9.145041 10.048878 10.560100 10.016526 11.044517 11.656862 12.382348 11.507793 12.406989 13.047901 8.027729 7.826881 7.283373 5.451417 5.757773 7.034771 8.400126 6.714064 9.622457 8.964368 5.022393 2.524430 4.348341 0.000000 5.990423 5.330394 9.216856 9.541585 10.505936 10.725125 11.612173 11.911640 8.153678 6.709713 6.048796 6.580827 6.222043 7.779782 7.161411 8.540696 8.278058 3.917244 3.449753 3.446963 2.182355 2.184207 1.095238 8.700126 9.950951 10.929759 10.420964 10.483629 11.109322 12.552389 11.424775 12.334712 12.754537 8.405489 8.341326 6.903021 5.060655 6.095340 6.790943 8.291645 7.185283 9.515400 9.087055 4.356713 4.365087 2.515227 2.517964 0.000000 0.4590162 0.1341188 0.1135945 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15230 LenP2D= 47154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.16D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.565460246425 -980.676111223898 -0.110650977473 -980.904364724190 -0.228253500292 -980.417135453356 0.487229270834 -980.919712493061 -0.502577039705 -980.974151484279 -0.054438991218 -980.974570184804 -0.000418700525 -980.974592272725 -0.000022087921 -980.974595536929 -0.000003264204 -980.974397699174 0.000197837755 -980.974402767249 -0.000005068075 -980.974401370555 0.000001396694 -980.974403070876 -0.000001700321 -980.974403082603 -0.000000011727 -980.974403083516 -0.000000000913 -980.974403083734 -0.000000000218 -980.974403083771 -0.000000000037 -980.974403084 17 9.767110837818e+02 -6.107534831064e+03 2.237807962563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48309734e+00 -1.34806739e-01 1.53658419e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 0.004726228 -0.001088951 -0.010608011 -0.003448469 0.005420154 0.005040423 -0.005570204 0.019929612 -0.005444554 0.007309615 -0.010741464 0.006192585 0.005167204 -0.008025897 0.006283224 -0.002704111 -0.005600930 -0.003727725 0.001396541 0.003655495 0.005740228 -0.005102854 -0.001430172 0.003679889 -0.001798377 -0.006931228 0.013175993 0.009115771 0.004942397 -0.013507681 0.000653821 -0.006847871 -0.007116177 0.012695913 0.002262716 0.001941339 0.000579761 0.003699122 0.008310186 -0.011116982 -0.002881991 -0.000194559 0.002503281 0.000803889 0.001702212 -0.005139436 -0.002563560 0.009426989 0.005407178 -0.001710579 0.011147353 0.005438916 0.011274993 -0.007065691 -0.002673919 0.000275107 0.004645714 -0.000730047 -0.002617087 0.000553881 -0.001523993 -0.009890233 -0.000725251 0.005552013 0.003799598 -0.009725131 0.003171568 -0.005465482 -0.008338768 -0.000575905 0.002141425 0.001028028 -0.000364600 0.005468726 -0.001155036 -0.002615281 0.002727659 -0.003709034 -0.002400124 -0.000919832 -0.002761690 0.001380673 0.001343056 -0.000343527 -0.001325006 0.000141842 -0.001794809 -0.000257460 0.001939923 0.000425354 0.000721993 -0.000168913 -0.001834651 0.000244771 0.001905894 -0.001824318 -0.000549189 -0.000495205 0.000645564 -0.004014625 -0.001141774 -0.002283597 -0.004979814 -0.005876732 0.000817771 -0.003345665 0.005302849 -0.001665357 0.000968379 -0.003370951 0.000881860 -0.000470473 0.004812280 0.001052368 -0.007223826 -0.001113262 -0.002272590 -0.002680189 0.000829358 -0.001343953 0.002892858 0.001180985 -0.001119584 -0.002295372 -0.000725370 0.003148151 0.001871989 -0.000493552 0.004922873 -0.002105160 -0.001870544 0.004665767 0.000203148 0.004467389 0.001465726 -0.000854562 -0.004375566 0.000051708 0.002112112 0.001712671 -0.003563869 0.001751910 -0.003689993 -0.004819623 0.019929612 0.004959040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.985639405427 -980.985648050701 -0.000008645274 -980.985648046663 0.000000004038 -980.985648084521 -0.000000037858 -980.985648092513 -0.000000007992 -980.985648093727 -0.000000001214 -980.985648093780 -0.000000000053 -980.985648093785 -0.000000000005 -980.985648094 8 9.759249984934e+02 -6.076082252538e+03 2.222526428100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 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H H H H H H H H H H -0.272165 -0.306019 -0.103607 -0.360963 -0.365006 -0.393974 -0.396906 -0.399764 -0.408980 0.016897 -0.741425 0.234750 0.136881 -0.343053 -0.337055 -0.262201 -0.236410 0.388912 -0.341180 -0.387943 -0.223481 -0.195594 -0.260023 0.214190 0.173610 0.180930 0.219942 0.203650 0.195678 0.196441 0.204403 0.190870 0.217477 0.208817 0.255055 0.223907 0.245467 0.233261 0.204875 0.307925 0.255129 0.223895 0.227593 0.252013 0.251954 0.222186 0.224467 0.224573 0.00000 -1.59701562e+00 -1.71092677e-01 -6.44991687e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0592 -0.4349 -0.0164 4.0825 -132.9619 -135.2428 -128.5459 -3.1163 -1.0487 0.7656 -0.7117 -2.9926 3.7043 -3.1163 -1.0487 0.7656 -118.5981 -58.4734 9.8501 -23.2569 -1.3140 0.1079 8.8383 -22.4814 -14.2560 -2.6325 -8776.7857 -989.2205 -3198.4536 726.7734 1074.4246 611.6522 -321.6225 1018.2114 -352.2592 -1616.7024 -1818.0705 -723.3845 -124.4585 316.2317 195.8877 0 -980.9856481 5.14E-9 1.008E-5 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AuxInfo=1/0/N:11,23,8,21,22,16,17,6,7,19,20,14,15,4,5,9,10,18,12,13,3,1,2/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211570 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:11,23,8,21,22,16,17,6,7,19,20,14,15,4,5,9,10,18,12,13,3,1,2/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18887.inp" -scrdir="/scratch/" chk=000211570-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211570 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000077 0.074431 0.024972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.6451536765 280 652 280 84 84 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 48 48 48 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 0 286.2194999999998 AuxInfo=1/0/N:11,23,8,21,22,16,17,6,7,19,20,14,15,4,5,9,10,18,12,13,3,1,2/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764061 0.000000 3.595798 6.130031 0.000000 4.503998 7.205874 1.488251 0.000000 4.656380 6.914666 1.489268 2.460169 0.000000 5.738267 8.334142 2.501383 1.541982 2.935498 0.000000 5.858080 8.071834 2.498110 2.931801 1.541605 2.532018 0.000000 6.505000 8.970533 2.948575 2.539949 2.540654 1.545167 1.545583 0.000000 2.514105 5.087319 1.484915 2.466647 2.468424 3.832687 3.831029 4.358982 0.000000 1.491511 4.252583 2.529489 3.132102 3.833460 4.461468 4.989788 5.364026 1.558274 0.000000 2.383961 4.812257 3.651716 3.785797 4.954164 5.219585 6.142043 6.263344 2.589582 1.530087 0.000000 1.398209 2.475908 3.863176 4.984012 4.717470 5.959458 5.726785 6.582996 3.168949 2.487528 3.691909 0.000000 2.391476 1.419053 5.257143 6.408818 5.991207 7.368801 6.992800 7.945126 4.482822 3.765419 4.727153 1.426616 0.000000 2.499069 3.757841 3.343588 4.521276 4.033673 5.185249 4.747317 5.679338 3.223436 2.939597 4.398262 1.417384 2.452705 0.000000 3.695251 2.424331 6.034100 7.257215 6.582710 8.016252 7.387227 8.462758 5.501480 4.944342 6.043555 2.460593 1.405912 2.833733 0.000000 3.765235 4.231198 4.477960 5.670823 4.882686 6.081416 5.324966 6.396685 4.543506 4.352613 5.793491 2.449773 2.815009 1.414994 2.441328 0.000000 4.237611 3.725713 5.716489 6.948680 6.111835 7.460341 6.657899 7.781794 5.533447 5.187719 6.499712 2.843047 2.444769 2.459129 1.414981 1.412133 0.000000 3.038879 1.416538 6.617582 7.467616 7.619355 8.647488 8.778435 9.486059 5.524692 4.373994 4.546159 3.175144 2.454867 4.509848 3.493884 5.139998 4.741304 0.000000 3.267020 2.492879 6.617455 7.282494 7.782431 8.341263 8.789104 9.341872 5.717650 4.343006 4.482784 3.357350 2.921165 4.483992 3.828640 5.110401 4.849782 1.413474 0.000000 3.978361 2.392154 7.549758 8.343841 8.527443 9.636912 9.797251 10.475325 6.301717 5.212823 5.047646 4.387084 3.697654 5.779048 4.708205 6.464364 6.026959 1.412989 2.460201 0.000000 4.324325 3.759894 7.554952 8.013149 8.824605 9.087080 9.826199 10.220944 6.639052 5.159688 4.923895 4.656853 4.329618 5.749308 5.214479 6.431585 6.212008 2.435484 1.413256 2.826610 0.000000 4.881219 3.694458 8.378607 8.983026 9.483761 10.281989 10.731314 11.259662 7.145447 5.906727 5.441650 5.441248 4.883367 6.800854 5.885437 7.544500 7.161814 2.436838 2.831878 1.410753 2.443245 0.000000 5.034063 4.235467 8.387483 8.836589 9.625629 10.034058 10.751487 11.148215 7.303044 5.889758 5.389144 5.561191 5.146316 6.796999 6.104998 7.539700 7.250106 2.822006 2.458113 2.454773 1.414141 1.416094 0.000000 4.178726 6.908380 2.121225 1.105991 3.409963 2.181448 3.930564 3.499309 2.657769 2.733695 3.146559 4.793734 6.195524 4.503348 7.132220 5.732411 6.941809 6.972526 6.638756 7.833657 7.231513 8.335851 8.064049 0.000000 5.035269 7.756992 2.155607 1.122782 2.755626 2.186139 3.361200 2.830532 2.769306 3.634754 3.972657 5.697360 7.096524 5.390706 8.033259 6.586908 7.819160 7.997711 7.922714 8.730129 8.593554 9.339091 9.280333 1.792598 0.000000 5.186084 7.480465 2.162924 2.763085 1.121619 3.365364 2.182558 2.828579 2.780257 4.289786 5.155438 5.460074 6.708629 4.972527 7.403195 5.890144 7.051082 8.153477 8.412979 8.921910 9.397122 9.852427 10.077284 3.763527 2.583055 0.000000 4.440758 6.361666 2.111640 3.402973 1.106248 3.931621 2.186501 3.503170 2.647629 3.968782 5.226194 4.289190 5.414812 3.605227 5.887293 4.295533 5.409740 7.233799 7.534900 8.151769 8.688998 9.225206 9.474749 4.219462 3.751057 1.795352 0.000000 5.624731 8.077947 2.776005 2.169254 3.354272 1.107223 2.817810 2.181567 4.116098 4.484825 5.394924 5.648720 7.010571 4.732914 7.534697 5.488766 6.877375 8.384612 7.958928 9.481947 8.725139 10.125068 9.784788 2.479124 3.095022 4.055048 4.165434 0.000000 6.506436 9.168728 3.449999 2.175179 3.931614 1.106924 3.501498 2.196529 4.634140 5.135805 5.641561 6.850035 8.265966 6.156515 8.970988 7.085773 8.454869 9.359729 8.970132 10.298782 9.584794 10.830978 10.502914 2.516122 2.484552 4.174207 4.974109 1.786743 0.000000 6.689546 8.756962 3.447941 3.930313 2.174780 3.501428 1.106781 2.196738 4.634660 5.915688 7.064219 6.500425 7.684063 5.515067 7.987683 5.945207 7.209318 9.568773 9.679200 10.558028 10.768136 11.558944 11.662584 4.974523 4.173349 2.480506 2.525487 3.839088 4.358234 0.000000 5.747103 7.789054 2.767744 3.344751 2.168430 2.814876 1.107369 2.181755 4.109350 5.028484 6.325369 5.385610 6.590125 4.219470 6.824099 4.588684 5.949120 8.520583 8.443079 9.647136 9.521554 10.596556 10.546973 4.159406 4.046723 3.091720 2.481156 2.648360 3.838170 1.787016 0.000000 6.952748 9.483525 3.374766 2.826956 2.825304 2.180719 2.180805 1.109787 4.599820 5.745509 6.466743 7.191388 8.562586 6.427236 9.176718 7.239330 8.591595 9.983643 9.923780 10.867904 10.764213 11.634885 11.592233 3.836983 2.659796 2.655566 3.840345 3.093974 2.500196 2.501965 3.094207 0.000000 7.423821 9.822641 3.946226 3.504343 3.505024 2.193361 2.193926 1.106187 5.397747 6.316880 7.245585 7.387377 8.720206 6.359812 9.121751 6.912955 8.313012 10.349111 10.129985 11.398538 11.007243 12.177221 12.001987 4.346307 3.844943 3.841457 4.351245 2.505097 2.559129 2.557668 2.507419 1.781117 0.000000 3.207159 5.721045 2.162503 2.677513 2.890272 4.155749 4.298696 4.631475 1.118021 2.198353 2.574454 4.105771 5.329462 4.319315 6.436594 5.638585 6.574544 6.057220 6.333191 6.628022 7.124374 7.386758 7.619808 2.893647 2.509467 2.756542 3.217392 4.678130 4.788851 5.005081 4.806867 4.609212 5.725639 0.000000 2.463504 4.606556 2.110231 3.397162 2.557389 4.607156 4.006769 4.869039 1.104910 2.173873 3.300774 2.836976 3.989076 2.941940 4.916499 4.121688 4.977877 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5.207703 5.209470 5.421120 3.978404 4.418597 5.287872 5.418837 6.235344 6.395729 7.416128 6.881254 6.906809 7.866650 2.539964 3.319987 3.103540 1.787529 0.000000 3.369375 5.902547 3.611318 3.315898 4.920291 4.719503 5.987807 5.847074 2.849097 2.175415 1.105417 4.586288 5.729831 5.067081 6.998000 6.471941 7.322604 5.624647 5.454145 6.104213 5.777838 6.392943 6.242914 2.589718 3.337636 5.007945 5.412323 5.029218 4.958555 6.928099 6.280715 5.950660 6.812338 2.600268 3.783197 2.549578 1.797330 1.792226 0.000000 2.777708 4.652526 2.380590 3.503817 3.154585 4.091464 3.781553 4.608453 2.635706 2.621478 4.133467 2.183912 3.450652 1.097739 3.931040 2.184320 3.451735 5.282614 5.169539 6.492808 6.317924 7.432511 7.364832 3.580617 4.427121 4.146404 2.954977 3.668860 5.077531 4.645587 3.296995 5.374079 5.303232 3.750627 2.616092 2.240477 4.566512 4.742751 4.589225 0.000000 4.542839 2.611751 7.096942 8.324658 7.617955 9.108706 8.442862 9.546606 6.486427 5.887670 6.868340 3.439137 2.151671 3.927866 1.094551 3.445575 2.196604 3.624886 4.081925 4.670232 5.382805 5.837478 6.146457 8.175692 9.075347 8.403550 6.877053 8.624074 10.058562 9.003446 7.878668 10.249228 10.203055 7.368105 5.857719 5.992857 6.737443 7.003175 7.872220 5.025102 0.000000 4.660860 5.326703 4.617922 5.735780 4.834430 5.869667 4.957874 6.039891 5.008503 5.003819 6.492898 3.437225 3.910794 2.170082 3.436850 1.095800 2.178323 6.216131 6.102739 7.550608 7.379053 8.606394 8.540676 5.909642 6.698580 5.906823 4.295982 5.190777 6.881420 5.508206 4.072094 6.961508 6.402979 6.109750 4.652331 4.581161 6.754147 7.043465 7.044443 2.500109 4.359406 0.000000 5.331916 4.600526 6.620270 7.850906 6.889837 8.230893 7.285471 8.456364 6.545772 6.261758 7.588436 3.937786 3.435185 3.452293 2.178885 2.183372 1.094752 5.618216 5.706576 6.870387 7.031040 7.997080 8.076233 7.888594 8.746474 7.853357 6.143504 7.587342 9.235061 7.747076 6.493730 9.308108 8.890004 7.594526 5.959507 6.058845 7.636834 7.954095 8.396004 4.357211 2.535808 2.518519 0.000000 3.146848 2.758344 6.158460 6.834932 7.317506 7.745080 8.181303 8.738900 5.470799 4.123757 4.557962 2.911634 2.623721 3.780737 3.344243 4.299032 4.127359 2.181419 1.094675 3.450572 2.185085 3.926521 3.451899 6.215276 7.596244 8.059695 7.080769 7.250798 8.403699 9.087801 7.730864 9.412895 9.451862 6.234704 5.488985 3.959352 3.933244 5.035343 5.461379 4.473491 3.763254 5.223171 4.966349 0.000000 4.338244 2.571688 7.805259 8.699512 8.637579 10.037357 9.978763 10.751372 6.484488 5.610125 5.488552 4.727528 3.972533 6.123631 4.923557 6.772552 6.275965 2.165734 3.440571 1.094142 3.920462 2.193521 3.456204 8.300332 9.006507 8.951586 8.174815 9.955954 10.745508 10.653569 9.888954 11.082072 11.708448 6.733898 6.106407 6.296071 5.160986 5.019967 6.551625 6.853630 4.803963 7.864996 7.087779 4.338839 0.000000 4.909598 4.655375 7.835594 8.149587 9.173500 9.103574 10.052022 10.329991 7.075872 5.541620 5.299879 5.186728 4.997375 6.097452 5.777464 6.740760 6.610230 3.426935 2.170442 3.922758 1.096166 3.438919 2.179957 7.286011 8.789047 9.796597 9.125608 8.664029 9.521882 11.043226 9.694460 10.922125 11.046894 7.597138 7.337060 5.371898 4.292380 5.758356 6.017571 6.581126 5.998881 7.595013 7.383309 2.506858 5.016551 0.000000 5.762406 4.560995 9.203717 9.782612 10.275339 11.135931 11.580467 12.097863 7.902533 6.737128 6.132022 6.401904 5.835187 7.787758 6.829220 8.550540 8.142760 3.428394 3.927763 2.170014 3.438679 1.095896 2.181999 9.145040 10.048878 10.560100 10.016526 11.044517 11.656861 12.382348 11.507793 12.406989 13.047901 8.027728 7.826881 7.283373 5.451416 5.757773 7.034770 8.400126 6.714064 9.622457 8.964368 5.022394 2.524430 4.348340 0.000000 5.990423 5.330394 9.216857 9.541585 10.505936 10.725125 11.612173 11.911640 8.153678 6.709713 6.048796 6.580827 6.222044 7.779783 7.161412 8.540696 8.278058 3.917244 3.449753 3.446962 2.182355 2.184207 1.095239 8.700126 9.950951 10.929759 10.420964 10.483629 11.109322 12.552390 11.424775 12.334713 12.754537 8.405489 8.341327 6.903022 5.060655 6.095340 6.790944 8.291645 7.185283 9.515400 9.087056 4.356713 4.365087 2.515227 2.517964 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:11,23,8,21,22,16,17,6,7,19,20,14,15,4,5,9,10,18,12,13,3,1,2/E:(4,5)(8,9)(10,11)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:48OONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s10;s1;s2s12;s12;s13;s14;s15s16;s2;s18;s18;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4590162 0.1341188 0.1135945 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= 17766 NPrTT= 89811 LenC2= 15230 LenP2D= 47154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.16D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.597706904597 -980.697420398447 -0.099713493850 -980.910419633356 -0.212999234909 -980.362355848844 0.548063784512 -980.922730372606 -0.560374523762 -980.984871201120 -0.062140828514 -980.985380771544 -0.000509570424 -980.985405136798 -0.000024365253 -980.985410438086 -0.000005301288 -980.985533238232 -0.000122800146 -980.985538497320 -0.000005259088 -980.985537108427 0.000001388893 -980.985538770761 -0.000001662334 -980.985538778564 -0.000000007803 -980.985538779290 -0.000000000726 -980.985538779441 -0.000000000151 -980.985538779445 -0.000000000004 -980.985538779 17 9.759255098419e+02 -6.076082981853e+03 2.222526779555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.75D+02 7.83D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 7.72D+01 1.70D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.17D-01 7.22D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.21D-04 7.89D-04. 79 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.08D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.06D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.21D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 663 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.703 -30.502 241.252 -15.009 2.435 174.364 402.077 -60.809 435.473 -45.313 8.634 342.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8750.900S 2017-11-19T13:19:40.000+01:00 -18.78898 -18.78450 -13.99645 -9.96146 -9.95984 -9.95734 -9.95671 -9.92375 -9.92277 -9.92070 -9.90332 -9.90296 -9.90088 -9.90003 -9.89990 -9.89733 -9.89670 -9.89572 -9.89535 -9.89473 -9.89450 -9.89411 -9.88811 -0.97540 -0.95600 -0.84735 -0.77571 -0.76164 -0.73124 -0.70599 -0.68572 -0.68331 -0.66864 -0.66264 -0.64640 -0.62599 -0.57458 -0.56589 -0.56501 -0.55371 -0.54077 -0.52054 -0.51494 -0.49595 -0.48655 -0.46934 -0.44746 -0.43726 -0.42565 -0.41788 -0.41085 -0.40832 -0.40633 -0.40067 -0.39070 -0.38550 -0.38034 -0.36962 -0.36677 -0.36513 -0.35493 -0.35051 -0.34660 -0.34342 -0.33946 -0.33679 -0.32174 -0.31636 -0.31240 -0.30897 -0.30674 -0.30399 -0.29046 -0.28573 -0.27936 -0.27732 -0.27467 -0.27216 -0.26620 -0.21815 -0.21774 -0.19258 -0.18346 -0.17321 -0.03499 -0.03014 -0.02314 -0.01665 0.04166 0.07195 0.07647 0.08561 0.08898 0.09507 0.09712 0.10116 0.10565 0.11116 0.11410 0.11952 0.12684 0.12750 0.13484 0.13663 0.13871 0.14100 0.14481 0.14700 0.14907 0.15292 0.15673 0.16311 0.16585 0.16661 0.17407 0.18416 0.18793 0.18909 0.19239 0.19535 0.20108 0.20390 0.20832 0.21407 0.22034 0.22732 0.23162 0.23404 0.24244 0.24646 0.25099 0.25264 0.26253 0.26783 0.27031 0.27434 0.28640 0.29201 0.29441 0.29832 0.30245 0.30736 0.31165 0.31862 0.32705 0.33334 0.33968 0.34476 0.34694 0.35479 0.35649 0.35936 0.36475 0.36982 0.37222 0.37713 0.38127 0.38703 0.39054 0.39248 0.39379 0.39989 0.40693 0.40794 0.41746 0.41998 0.42606 0.42816 0.43229 0.43839 0.44173 0.44701 0.45823 0.46368 0.46641 0.47119 0.47994 0.48594 0.49157 0.49502 0.50788 0.50913 0.52895 0.53271 0.54109 0.55243 0.58378 0.58582 0.59882 0.61037 0.61450 0.62499 0.63690 0.65093 0.65772 0.67649 0.67983 0.68614 0.71614 0.71902 0.73704 0.76730 0.77442 0.83131 0.84244 0.85987 0.86117 0.89246 0.90041 0.90747 0.91518 0.92369 0.92732 0.93870 0.94540 0.94773 0.95692 0.96755 0.97102 0.98796 1.00597 1.01524 1.02666 1.03880 1.05226 1.06120 1.07814 1.08633 1.10188 1.10475 1.11531 1.12592 1.12938 1.14418 1.15334 1.16051 1.16443 1.17120 1.18772 1.19470 1.21187 1.21790 1.23277 1.25436 1.27717 1.30913 1.33522 1.35226 1.37716 1.38935 1.41500 1.45438 1.50087 1.50867 1.59321 1.82081 1.84714 22.27707 22.31857 22.47108 22.51869 22.53334 22.54374 22.56657 22.58380 22.59203 22.59465 22.63918 22.64457 22.64875 22.65387 22.66883 22.67298 22.67488 22.69018 22.77697 22.78494 31.54638 41.58528 41.59647 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 O O 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 -0.272112 -0.306061 -0.103459 -0.360606 -0.364921 -0.394090 -0.396806 -0.399928 -0.409197 0.016747 -0.741390 0.234838 0.136767 -0.342978 -0.337044 -0.262187 -0.236414 0.388828 -0.340982 -0.387837 -0.223494 -0.195561 -0.260050 0.214125 0.173520 0.180833 0.219915 0.203627 0.195691 0.196433 0.204338 0.190883 0.217528 0.208826 0.255121 0.224022 0.245463 0.233249 0.204854 0.307904 0.255116 0.223886 0.227605 0.251905 0.251924 0.222161 0.224441 0.224564 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 O O N C C C C C C C C C C C C C C C C C C C C -0.272112 -0.306061 -0.103459 0.027038 0.035828 0.005228 0.003966 0.008483 0.054750 0.240769 -0.057823 0.234838 0.136767 -0.035074 -0.081928 -0.038301 -0.008809 0.388828 -0.089077 -0.135913 -0.001333 0.028880 -0.035486 0.00000 -1.44941991e+00 -6.01565873e-01 3.43030016e-01 2.64703178e+02 -3.05021350e+01 2.41251699e+02 -1.50090272e+01 2.43506192e+00 1.74363832e+02 -6.7071 -3.8420 -3.4085 0.0004 0.0006 0.0007 19.0307 24.0885 29.9230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8165 23.6185 29.5702 37.1427 42.5777 79.7961 87.7676 104.5129 127.0360 149.2457 183.6581 212.4306 231.2511 232.6871 255.5768 262.0250 291.0624 297.0094 310.7517 372.5373 377.9926 389.0639 410.8266 423.5191 447.1866 451.6952 464.5692 491.7902 510.0941 536.6708 554.9130 581.0637 592.0092 603.8897 618.1806 690.4863 720.0953 734.4504 750.7478 757.0170 766.3412 776.7334 804.2944 829.5875 843.7071 851.5905 854.1695 871.3892 876.8652 891.8239 896.3862 926.8090 943.9813 945.3633 958.4401 962.4038 980.6252 983.3001 985.3169 995.8212 1017.9594 1037.4535 1042.5762 1047.2342 1076.9363 1084.1783 1093.9355 1096.4823 1120.6378 1122.8433 1142.2231 1150.7077 1153.9295 1158.3454 1165.0935 1168.4609 1180.8959 1195.1912 1200.5134 1243.4175 1253.8219 1264.8165 1271.1316 1286.6253 1287.1778 1302.4500 1307.9144 1331.7050 1338.9367 1342.1857 1343.7649 1351.4691 1364.6002 1377.4544 1387.5170 1387.8946 1394.1697 1433.4779 1443.0430 1452.8110 1458.0823 1460.8260 1462.3133 1467.4014 1470.4727 1472.5692 1476.4430 1481.0050 1488.0658 1581.7226 1596.2416 1599.5482 1613.3655 2828.6542 2841.9506 2875.3283 2970.5253 2981.9595 2985.7132 2986.8908 2991.3946 3022.1859 3025.6332 3037.6741 3042.1445 3046.7142 3055.9442 3087.6566 3091.0299 3102.5940 3125.0239 3133.9893 3134.4347 3151.4106 3152.1160 3161.2846 3170.6305 3171.4973 4.9129 4.4057 3.7889 3.6395 3.7277 4.6609 3.4802 3.4606 4.1128 3.9555 4.2790 3.2641 1.7370 1.2434 3.0264 3.1888 3.9954 3.9014 2.8431 4.3379 1.8507 2.6498 2.9393 2.9999 3.8481 3.0651 2.8509 3.0464 3.1494 3.9942 6.3854 2.3682 5.4033 5.5582 6.0159 2.2518 5.3269 3.2241 2.9478 1.5812 2.3096 2.2387 1.4766 1.2532 3.8802 2.8197 1.5387 1.7498 1.8282 2.5162 1.4506 2.5124 1.7505 1.3782 1.3148 1.3606 1.2922 1.3071 5.4875 2.4848 2.1015 2.0251 2.0005 2.1071 1.5127 1.6387 2.4353 1.8648 2.6477 2.0672 2.2405 1.4536 1.9955 1.5580 1.2337 1.1368 1.4218 1.9382 1.6025 3.3651 1.3401 1.2386 1.2660 1.4539 1.3823 1.3913 1.3301 1.2760 1.3699 1.4203 1.4218 1.4948 1.4121 6.1117 2.6842 2.2800 1.2682 2.3407 2.3334 1.0906 1.0510 1.0876 1.0804 1.0894 2.1935 1.0968 1.0569 1.1051 2.4535 6.6256 6.6392 6.5389 6.5338 1.0713 1.0706 1.0708 1.0626 1.0846 1.0617 1.0619 1.0366 1.0863 1.0899 1.0955 1.0886 1.1031 1.1038 1.0991 1.0937 1.1004 1.0846 1.0878 1.0890 1.0924 1.0928 1.0964 1.0992 1.0998 0.0010 0.0014 0.0020 0.0030 0.0040 0.0175 0.0158 0.0223 0.0391 0.0519 0.0850 0.0868 0.0547 0.0397 0.1165 0.1290 0.1994 0.2028 0.1618 0.3547 0.1558 0.2363 0.2923 0.3170 0.4534 0.3685 0.3625 0.4341 0.4828 0.6778 1.1585 0.4711 1.1158 1.1943 1.3545 0.6325 1.6274 1.0247 0.9789 0.5339 0.7991 0.7958 0.5628 0.5081 1.6274 1.2048 0.6615 0.7828 0.8282 1.1791 0.6867 1.2715 0.9191 0.7257 0.7116 0.7425 0.7321 0.7446 3.1389 1.4518 1.2831 1.2842 1.2812 1.3615 1.0336 1.1349 1.7170 1.3209 1.9590 1.5356 1.7223 1.1340 1.5655 1.2317 0.9867 0.9145 1.1682 1.6312 1.3608 3.0653 1.2413 1.1675 1.2052 1.4181 1.3494 1.3906 1.3405 1.3333 1.4470 1.5075 1.5126 1.6086 1.5493 6.8323 3.0447 2.5876 1.4523 2.8339 2.8628 1.3563 1.3165 1.3675 1.3612 1.3821 2.7945 1.4013 1.3574 1.4282 3.2010 9.7664 9.9670 9.8572 10.0204 5.0505 5.0946 5.2161 5.5242 5.6823 5.5761 5.5816 5.4654 5.8459 5.8786 5.9559 5.9359 6.0331 6.0733 6.1735 6.1566 6.2409 6.2409 6.2948 6.3036 6.3923 6.3971 6.4555 6.5108 6.5175 0.3666 0.1791 0.2537 0.1870 0.2398 1.0703 0.8358 0.9152 0.9101 0.3581 0.5728 0.2530 0.2242 0.0635 0.0636 0.5061 1.6866 1.2011 7.0569 2.4654 1.4428 1.5149 0.3101 13.2174 1.8198 2.1171 1.1106 11.5616 0.7590 2.1854 1.4392 0.1101 2.4228 0.5842 1.3876 26.5764 2.0451 19.2974 5.7607 125.6709 14.3466 45.7285 0.2127 0.3647 23.0384 10.6951 13.0346 3.0167 0.4785 34.6433 10.6333 38.4774 1.5384 8.3757 2.6436 0.1637 0.6573 3.3073 0.4920 20.3073 10.6449 54.1792 10.1393 8.5822 10.4586 2.6542 84.7417 11.7914 4.7108 42.0069 0.9830 4.0908 16.5598 13.6469 39.5222 24.6563 5.7614 151.0030 21.0792 280.5995 7.7386 3.5441 10.3431 45.9801 7.3616 6.5448 1.1976 2.3874 3.8151 0.6603 3.1043 1.8303 0.5907 24.5332 0.6478 4.9890 27.3659 28.3077 3.2640 7.5589 11.0683 17.5562 8.1823 9.7144 127.3166 6.5306 8.7583 6.8602 132.0550 22.7459 14.7898 51.8439 49.1090 57.5631 112.4617 118.0452 40.4217 25.0756 26.4655 25.6989 16.5405 63.5822 40.4054 45.7154 18.5136 23.4529 98.3334 31.4499 36.6932 26.2824 2.1520 1.1651 13.8810 30.0112 20.3391 18.7630 20.9920 8.2063 8 8 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 0.03 0.08 -0.07 0.05 0.09 0.05 0.05 -0.02 -0.02 0.11 0.00 0.06 0.00 -0.10 -0.02 0.13 0.01 0.08 0.01 -0.09 -0.01 0.08 -0.07 0.08 0.04 -0.01 -0.03 0.07 0.05 -0.05 0.12 0.06 -0.04 0.02 0.07 -0.04 0.02 0.08 0.01 0.00 0.06 -0.07 0.01 0.08 0.03 -0.02 0.06 -0.05 -0.02 0.06 0.00 -0.04 0.01 0.03 -0.09 -0.03 0.02 -0.07 -0.02 0.03 -0.19 -0.11 0.00 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