Gaussian 09 GINC-KIMIK2097 CBGUSER 000145760 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5541.inp" -scrdir="/scratch/" chk=000145760.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145760 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 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 1.4304 0.9711 1.3602 0.9727 1.5487 1.5579 1.5386 1.5568 1.5307 1.526 1.1008 1.5579 1.5306 1.0973 1.5489 1.4682 1.5511 1.5263 1.1012 1.541 1.0971 1.0966 1.5432 1.0949 1.0958 1.0964 1.0962 1.097 1.0964 1.5259 1.0956 1.0976 1.0945 1.0962 1.0928 1.4123 1.4063 1.5092 1.0976 1.0968 1.4061 1.2005 1.3967 1.0858 1.3918 1.0883 1.3887 1.0867 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 6 21 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 11 5 5 5 10 10 14 3 3 3 10 10 26 4 4 4 11 11 28 7 7 7 8 8 30 6 6 6 9 9 32 5 5 5 15 15 34 3 3 3 36 36 37 7 7 16 12 12 12 16 16 39 14 14 15 14 14 20 16 16 21 18 18 21 2 2 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 41 46 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 11 17 11 17 17 10 14 25 14 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 20 42 42 21 43 43 21 44 44 19 20 20 109.7437 108.9539 99.6479 107.3276 113.2096 116.7344 110.5854 109.1233 112.7391 103.5522 109.3384 118.6691 105.7529 106.4604 108.9161 112.5391 109.5783 108.8627 109.66 107.2471 109.8799 108.2097 108.5085 103.2947 114.3489 112.3852 111.1668 111.2399 107.5679 115.1159 106.2398 104.9133 112.2212 110.4629 110.4107 107.8444 109.4408 106.2528 104.6245 111.7646 111.5609 111.0581 110.3565 107.518 113.3418 109.9489 110.1652 110.1625 106.873 106.0561 106.4625 112.1873 111.8198 108.8019 110.3054 107.2525 109.8563 111.3193 110.0544 108.7693 109.8958 106.8911 112.6506 110.713 112.9392 107.2701 106.6988 106.1749 120.4773 121.2054 118.1834 114.0463 108.9516 108.5992 107.8019 109.8027 107.436 122.3424 119.8907 117.723 121.294 121.2023 117.5021 120.8338 119.3974 119.7687 120.0998 119.5444 120.3553 120.1501 120.1945 119.6546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 A95 A96 6 17 6 17 17 22 17 22 22 45 22 45 27 37 27 37 -1 -1 -2 -2 180.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9631 179.9925 179.9987 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 41 41 41 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 17 17 17 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 16 16 12 12 39 39 40 40 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 44 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 11 17 19 20 5 9 23 5 9 23 5 9 23 1 11 17 1 11 17 1 11 17 10 26 27 10 26 27 10 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 11 28 29 11 28 29 11 28 29 10 14 25 10 14 25 10 14 25 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 9 32 33 8 30 31 8 30 31 8 30 31 16 18 16 18 16 18 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 16 39 40 16 39 40 16 39 40 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 19 -80.747 31.3626 153.5644 0.2377 179.8947 176.2613 46.7594 -66.4125 -61.663 168.8351 55.6633 58.8131 -70.6888 176.1393 73.4211 -41.8493 -164.2921 -41.6597 -156.9301 80.6271 -167.1816 77.548 -44.8947 55.9217 -64.4596 178.3087 166.637 46.2557 -70.9759 -67.1114 172.5073 55.2756 62.4647 -177.4222 -58.5128 -48.3801 71.733 -169.3576 -178.0849 -57.9718 60.9376 60.9343 -178.2524 -59.0227 -177.8177 -57.0044 62.2254 -58.4912 62.3221 -178.4482 -33.4358 -153.7027 85.8825 -159.236 80.4971 -39.9176 81.804 -38.4629 -158.8777 -53.43 176.8655 62.4924 -176.4732 53.8222 -60.5509 66.4764 -63.2282 -177.6012 173.9613 53.4195 -64.907 -65.1947 174.2635 55.937 53.382 -67.1597 174.5137 -94.1224 146.9655 26.4146 22.3373 -96.5748 142.8743 146.0819 27.1699 -93.381 50.7785 -73.0012 170.4641 178.4087 54.629 -61.9056 -65.9595 170.2608 53.7262 -23.9112 160.3717 -151.5047 32.7783 92.1057 -83.6114 -52.9549 70.708 -174.5043 68.9322 -167.4049 -52.6172 -175.8904 -52.2276 62.5602 6.6345 127.7379 -114.8724 127.3717 -111.5249 5.8648 -113.492 7.6114 125.0011 44.8403 -75.6362 167.6313 166.912 46.4356 -70.297 -76.3866 163.1369 46.4043 4.1181 -178.347 179.9623 -2.5028 177.9193 -1.6159 2.1068 -177.4284 -14.5362 167.8781 106.5811 -71.0046 -136.6682 45.7461 1.4792 -178.6438 179.1265 -0.9965 -0.6336 179.6095 178.9182 -0.8388 179.6953 0.0365 -0.1812 -179.8401 179.8752 -0.4662 -0.3699 179.2888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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= 14433 LenP2D= 46465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.74D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00174 0.00228 0.00332 0.00450 0.00606 0.01043 0.01066 0.01170 0.01550 0.01594 0.01773 0.02069 0.02077 0.02100 0.02179 0.02190 0.02216 0.02226 0.02336 0.02483 0.02658 0.02990 0.03303 0.03434 0.03560 0.03682 0.03937 0.03979 0.04400 0.04531 0.04690 0.04804 0.04931 0.05019 0.05052 0.05156 0.05217 0.05376 0.05453 0.05544 0.05567 0.05643 0.05876 0.05943 0.06643 0.06896 0.07068 0.07126 0.07279 0.07693 0.07876 0.07981 0.08026 0.08325 0.08358 0.08752 0.09242 0.09502 0.10057 0.11159 0.11511 0.12047 0.13637 0.13934 0.15067 0.15620 0.15896 0.16003 0.16004 0.16027 0.16057 0.16095 0.16458 0.17051 0.18381 0.18926 0.19417 0.20814 0.21787 0.22232 0.22658 0.24213 0.24337 0.24672 0.25297 0.26207 0.26956 0.27318 0.27467 0.27972 0.28060 0.28233 0.28730 0.29069 0.29297 0.29890 0.30544 0.30949 0.33480 0.33581 0.33918 0.33946 0.33986 0.34023 0.34026 0.34047 0.34065 0.34076 0.34112 0.34138 0.34155 0.34190 0.34228 0.34367 0.34581 0.34673 0.35053 0.35289 0.35304 0.37248 0.37916 0.39539 0.41341 0.44061 0.45511 0.45947 0.46987 0.50585 0.52906 0.53489 1.02512 RFO step: Lambda=-3.95896012D-08. 1 2 0.00062685 0.00000017 0.00000032 0.00000031 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 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 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 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-0.00041 -0.00028 -0.00037 -0.00048 -0.00066 -0.00073 -0.00075 -0.00058 -0.00064 -0.00066 -0.00070 -0.00077 -0.00079 -0.00019 -0.00016 0.00003 0.00006 0.00012 0.00017 -0.00010 -0.00005 0.00077 0.00073 0.00091 0.00087 0.00091 0.00087 0.00000 0.00002 0.00003 0.00006 0.00007 0.00005 0.00002 0.00001 0.00007 -0.00003 0.00004 -0.00005 -0.00009 0.00000 -0.00008 0.00001 2.82027 1.87504 2.66252 1.86953 2.95242 2.99563 2.91737 2.93418 2.90818 2.92986 2.11202 2.95049 2.91570 2.10000 2.98040 2.77551 2.94294 2.90628 2.10938 2.93676 2.09222 2.09256 2.96156 2.08650 2.09033 2.09353 2.09001 2.08423 2.08732 2.91473 2.09134 2.09696 2.08698 2.08653 2.08423 2.69463 2.68600 2.88692 2.09867 2.09262 2.67808 2.32555 2.65873 2.06853 2.66611 2.07851 2.66756 2.06693 2.02951 1.88203 1.93174 1.74388 1.90799 1.96711 2.01772 1.90018 1.92234 1.96391 1.81647 1.86487 2.09635 1.83466 1.87559 1.88906 1.98595 1.90310 1.91014 1.89821 1.87586 1.94120 1.91661 1.82500 1.79535 2.00065 1.98754 1.94839 1.94740 1.84331 1.99026 1.85541 1.86850 1.94143 1.90196 1.92713 1.91821 1.91261 1.86077 1.82293 1.96030 1.92564 1.95545 1.93174 1.86892 1.97321 1.90390 1.91712 1.93095 1.88112 1.85368 1.86099 1.92700 1.89488 1.94298 1.97314 1.86498 1.91959 1.93080 1.90790 1.91205 1.92292 1.87004 1.96901 1.91202 1.94736 1.87594 1.87699 1.87896 2.11542 2.10944 2.05722 1.97507 1.89660 1.92734 1.89653 1.91263 1.85121 2.12893 2.09137 2.06276 2.13764 2.08686 2.05868 2.11186 2.07745 2.09387 2.07567 2.12465 2.08286 2.14721 2.04335 2.09261 3.14075 3.14942 3.13881 3.14198 -1.14492 0.83066 2.96970 0.00417 3.14089 3.10727 0.81043 -1.17100 -1.05097 2.93537 0.95394 1.09295 -1.20389 3.09786 1.32004 -0.73065 -2.89761 -0.72450 -2.77519 1.34103 -2.89862 1.33387 -0.83309 0.94984 -1.16765 3.07730 2.90006 0.78258 -1.25566 -1.22054 2.94516 0.90692 0.99248 3.08142 -1.12285 -0.92560 1.16334 -3.04093 3.12836 -1.06589 1.01303 1.04585 -3.11003 -1.01639 -3.09030 -0.96299 1.13065 -0.97729 1.15002 -3.03952 -0.56912 -2.69218 1.50732 -2.78587 1.37426 -0.70943 1.40463 -0.71843 -2.80211 -0.96461 3.06879 1.04457 -3.13783 0.89556 -1.12865 1.10074 -1.14905 3.10992 3.02614 0.91154 -1.14369 -1.14145 3.02713 0.97191 0.91717 -1.19743 3.03053 -1.66962 2.50053 0.46145 0.39839 -1.71464 2.52946 2.57397 0.46094 -1.57815 0.92677 -1.22946 3.02860 -3.12949 0.99746 -1.02766 -1.07496 3.05199 1.02687 -0.36956 2.82351 -2.59699 0.59608 1.63920 -1.45091 -0.91739 1.22386 -3.03962 1.19057 -2.95137 -0.93166 -3.05326 -0.91202 1.10769 0.09763 2.20043 -1.98325 2.22388 -1.95651 0.14299 -1.97467 0.12813 2.22763 0.81730 -1.29092 2.96858 2.94310 0.83487 -1.18880 -1.28703 2.88793 0.86426 0.06287 -3.09593 -3.12871 -0.00433 3.09698 -0.04219 0.00519 -3.13398 -0.28672 2.87182 1.82155 -1.30310 -2.44609 0.71244 0.00069 3.13873 3.12572 -0.01943 -0.00225 -3.14098 3.13696 -0.00177 3.13894 0.00235 0.00094 -3.13565 -3.13847 -0.00159 0.00032 3.13721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.003148 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.295248e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 1.4922 0.9922 1.409 0.9893 1.5624 1.5853 1.5438 1.5527 1.5389 1.5504 1.1177 1.5613 1.5429 1.1113 1.5773 1.4688 1.5573 1.5379 1.1162 1.5541 1.1072 1.1073 1.5671 1.1041 1.1062 1.1078 1.106 1.1029 1.1046 1.5424 1.1067 1.1097 1.1044 1.1041 1.1029 1.426 1.4214 1.5277 1.1106 1.1074 1.4172 1.2306 1.4069 1.0946 1.4108 1.0999 1.4116 1.0938 1.074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 6 21 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 11 5 5 5 10 10 14 3 3 3 10 10 26 4 4 4 11 11 28 7 7 7 8 8 30 6 6 6 9 9 32 5 5 5 15 15 34 3 3 3 36 36 37 7 7 16 12 12 12 16 16 39 14 14 15 14 14 20 16 16 21 18 18 21 2 2 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 41 46 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 11 17 11 17 17 10 14 25 14 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 20 42 42 21 43 43 21 44 44 19 20 20 107.8433 110.6783 99.9113 109.322 112.7134 115.5975 108.8752 110.1454 112.5238 104.0769 106.8399 120.1165 105.1246 107.4583 108.2343 113.7917 109.0367 109.4478 108.756 107.4763 111.2226 109.821 104.5744 102.8579 114.6249 113.8734 111.6285 111.5824 105.6129 114.0376 106.3038 107.0579 111.2318 108.9739 110.4115 109.9088 109.5875 106.617 104.4453 112.3201 110.3248 112.0419 110.6795 107.0836 113.0504 109.0845 109.8433 110.6334 107.787 106.2101 106.6292 110.4066 108.5583 111.3355 113.0522 106.8546 109.9774 110.6245 109.3157 109.5565 110.1767 107.1488 112.8158 109.5508 111.5737 107.48 107.5468 107.6587 121.207 120.8619 117.8675 113.1582 108.6623 110.4363 108.6652 109.5877 106.0643 121.9755 119.8273 118.19 122.4809 119.5667 117.9522 121.0005 119.0326 119.9667 118.9239 121.7383 119.3377 123.0269 117.0732 119.8993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 6 17 6 17 22 17 22 45 22 27 37 27 -1 -1 -2 179.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4408 179.8468 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 41 41 41 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 17 17 17 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 16 16 12 12 39 39 40 40 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 11 17 19 20 5 9 23 5 9 23 5 9 23 1 11 17 1 11 17 1 11 17 10 26 27 10 26 27 10 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 11 28 29 11 28 29 11 28 29 10 14 25 10 14 25 10 14 25 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 9 32 33 8 30 31 8 30 31 8 30 31 16 18 16 18 16 18 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 16 39 40 16 39 40 16 39 40 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 -65.6307 47.5557 170.1184 0.2461 179.9617 178.0536 46.448 -67.0712 -60.2084 168.186 54.6668 62.6394 -68.9662 177.5146 75.6328 -41.867 -166.0114 -41.5062 -159.0061 76.8496 -166.0738 76.4264 -47.718 54.4238 -66.901 176.3165 166.1529 44.8282 -71.9544 -69.9409 168.7344 51.9518 56.8806 176.5635 -64.3212 -53.0151 66.6678 -174.2169 179.2668 -61.0502 58.065 59.9198 -178.1858 -58.2313 -177.0586 -55.1642 64.7903 -55.9904 65.904 -174.1415 -32.623 -154.2696 86.3433 -159.6372 78.7162 -40.6709 80.453 -41.1935 -160.5807 -55.2815 175.8105 59.829 -179.8066 51.2855 -64.6961 63.0485 -65.8595 178.1589 173.3748 52.2185 -65.5404 -65.4051 173.4387 55.6797 52.5426 -68.6137 173.6274 -95.662 143.2571 26.4345 22.8249 -98.2561 144.9214 147.4638 26.3828 -90.4397 53.1226 -70.413 173.5535 -179.2793 57.1851 -58.8484 -61.5622 174.9022 58.8687 -21.1492 161.8133 -148.771 34.1915 93.946 -83.0915 -52.5791 70.0984 -174.1755 68.1975 -169.125 -53.3988 -174.9493 -52.2718 63.4543 5.6014 126.0878 -113.6134 127.4313 -112.0823 8.2165 -113.1241 7.3622 127.6611 46.8658 -73.9227 170.1302 168.6602 47.8717 -68.0754 -73.701 165.5104 49.5633 3.6133 -177.375 -179.2633 -0.2516 177.4367 -2.427 0.3029 -179.5608 -16.4716 164.5012 104.3153 -74.7119 -140.203 40.7698 0.0398 179.8348 179.0887 -1.1164 -0.1327 -179.9677 179.7332 -0.1019 179.8443 0.1364 0.0512 -179.6567 -179.816 -0.0911 0.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.316117 0.000000 2.447215 8.553737 0.000000 2.876907 7.932175 1.548738 0.000000 4.301936 6.451467 2.564020 1.530672 0.000000 1.430450 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2.742449 2.844925 2.670822 3.045849 5.219326 4.071101 4.335088 5.115530 5.217586 6.229870 3.054855 0.000000 4.358889 6.185924 3.329945 2.683978 2.149858 4.446436 1.116248 2.807123 4.143797 2.155777 5.009576 2.752873 4.397373 2.149031 3.469757 3.096332 5.660607 3.007567 4.331555 4.277020 4.811068 6.755860 2.321657 3.073875 0.000000 2.493334 8.435947 2.172683 2.814011 3.472921 2.778211 2.912892 1.107155 4.096246 2.193787 4.057617 4.701804 3.487269 4.322619 5.739012 5.487196 3.561562 4.823931 6.750223 6.224205 7.066389 4.491035 2.502899 4.096748 2.677542 0.000000 3.386799 8.717605 2.191321 3.506027 4.019288 3.006619 3.542140 1.107330 4.635380 2.189775 4.416580 5.505408 2.722514 4.779345 6.343997 5.993940 3.177347 5.105565 7.184179 6.461893 7.388459 3.781049 3.726450 4.184109 3.823756 1.775716 0.000000 3.786365 9.397787 3.413171 2.218765 3.130660 3.336247 4.441887 4.645037 1.104121 5.149663 2.230163 3.143452 4.126727 5.582515 4.599243 5.632374 4.649355 6.915255 6.976018 8.050203 8.071110 5.806925 2.419525 3.610040 4.415864 4.724507 5.536375 0.000000 4.279966 9.117442 2.920507 2.195119 2.842520 3.222963 4.305067 4.351896 1.106156 4.750065 2.214440 3.311866 2.930404 5.363725 4.471871 5.430428 4.261320 6.658636 6.745367 7.771299 7.803269 5.289469 3.074270 2.739530 4.706445 4.836114 5.071030 1.777706 0.000000 5.067636 6.462666 2.897859 3.439781 2.899859 4.426488 2.186522 2.203595 4.757429 1.107850 5.290656 4.285337 2.872436 2.820866 4.575236 3.959662 5.029319 3.131504 4.991598 4.370424 5.164891 5.777027 3.957910 2.712288 3.076428 3.109274 2.490372 5.590580 4.840434 0.000000 4.894704 6.436080 3.493178 3.914934 3.532823 4.782923 2.194952 2.165263 5.431633 1.105970 5.871107 4.722610 4.117043 2.844791 5.104736 4.254510 5.463102 2.749705 5.215064 4.087732 5.155384 6.244795 3.934147 3.859561 2.474411 2.456303 2.517381 6.095367 5.828380 1.770475 0.000000 3.384566 11.055459 3.045296 3.266972 4.550924 2.217529 5.658082 4.522656 2.220349 5.561283 1.102915 5.362918 3.105332 7.004873 6.659799 7.409228 2.630522 8.128861 8.784612 9.399140 9.687205 3.451581 3.848282 4.561008 5.895367 4.870118 4.883729 2.927591 2.362739 5.720853 6.536279 0.000000 2.522519 11.207273 3.367523 3.194428 4.667843 2.194762 5.642909 4.617139 2.243115 5.744985 1.104582 5.245409 4.143404 7.070773 6.730448 7.497302 3.047799 8.212839 8.905191 9.514917 9.819224 4.045040 3.238045 5.077651 5.537441 4.556279 5.163882 2.418424 3.017068 6.220578 6.597060 1.772845 0.000000 5.538988 7.163681 4.251644 2.790939 2.192791 5.034083 3.505049 5.063177 2.827198 4.758099 4.388129 1.106687 4.692614 3.982424 2.178635 3.500149 6.381454 5.402495 4.687566 6.245539 5.940738 7.544391 3.143433 2.555902 3.721432 5.325933 6.075916 2.560786 2.769141 5.039193 5.647062 4.961838 4.885035 0.000000 5.244025 6.478021 4.315959 2.874605 2.178221 5.162668 2.725741 4.633228 3.577104 4.184936 4.939720 1.109661 5.184527 3.163492 2.188827 2.935442 6.589727 4.471804 4.146646 5.354748 5.215059 7.796875 2.656425 3.075839 2.478791 4.608192 5.729592 3.303625 3.969279 4.776573 4.814736 5.775789 5.314035 1.783338 0.000000 4.220773 9.380095 2.227178 2.861500 3.489987 2.769150 4.438766 3.521452 2.713349 4.106316 2.717559 4.675617 1.104376 5.558697 5.577076 6.034766 3.118355 6.540064 7.304660 7.728696 8.061704 3.840703 3.880220 3.007152 5.094688 4.361386 3.764963 3.788080 2.319972 3.851296 5.147632 2.443078 3.811853 4.570756 5.405190 0.000000 4.104593 9.476377 2.185719 3.539953 4.136542 2.833014 4.488637 2.782943 3.967274 3.552842 3.638233 5.596217 1.104143 5.640171 6.414780 6.470881 2.648182 6.293601 7.690114 7.541727 8.164440 3.077390 4.339561 3.765246 5.129454 3.729338 2.508166 5.065791 3.913059 3.217998 4.375588 3.533251 4.645809 5.791184 6.196169 1.780820 0.000000 4.724247 7.890818 2.210583 2.899875 2.847659 3.531311 3.319018 2.789205 3.565383 2.781534 3.973079 4.248874 1.102940 4.215751 4.813849 4.865374 3.999197 5.001023 6.036369 6.149664 6.596741 4.716610 3.877684 2.183810 4.209716 3.840712 3.026165 4.584174 3.293685 2.218598 3.782038 4.048406 5.054388 4.530515 5.020017 1.780611 1.781695 0.000000 7.213470 5.283202 5.288888 4.234803 2.871400 6.528592 3.615990 5.738240 4.705159 4.826800 6.193431 2.169929 5.265543 3.187469 1.110582 2.157120 7.700544 4.396377 2.913720 4.826897 4.215320 8.750151 4.790760 2.574950 4.271542 6.263446 6.610110 4.811022 4.315409 4.712754 5.584931 6.594039 6.930992 2.422253 3.084602 5.314159 6.283627 4.593347 0.000000 7.524103 5.049599 6.056745 4.756586 3.489593 7.164547 3.953904 6.350801 5.291663 5.442058 6.821446 2.190425 6.430899 3.396300 1.107369 2.166649 8.494884 4.548867 2.696549 4.839217 4.073003 9.639454 4.925640 3.733020 4.180897 6.595909 7.349349 5.082690 5.197263 5.639972 6.020098 7.425891 7.350832 2.577563 2.470611 6.552991 7.472860 5.898379 1.772084 0.000000 0.992245 10.017679 2.746244 2.652868 4.019281 2.029467 4.336947 3.197571 2.999526 4.349086 2.576108 4.758149 4.197614 5.827848 6.212697 6.563974 3.201461 6.743712 7.946264 8.095294 8.623864 4.326376 1.980389 4.794961 3.880382 2.624881 3.880586 3.219730 4.063992 5.165973 4.910138 3.618393 2.459173 4.908989 4.486538 4.499675 4.651533 4.932712 6.735503 6.857066 0.000000 6.732174 4.554188 5.198450 5.199685 4.251935 6.611390 2.775314 4.108324 6.703676 2.673043 7.475182 4.975032 5.640985 2.180342 4.757046 3.435470 7.417069 1.094630 3.889828 2.149760 3.409570 8.233437 5.218692 4.487519 3.099614 4.355582 4.527945 7.213996 6.959461 2.874865 2.051677 8.146031 8.211280 6.039192 5.049896 6.570442 6.039442 5.000065 5.287373 5.504788 6.563779 0.000000 9.162893 2.737730 7.382312 6.425184 4.920746 8.755936 4.755576 7.291334 7.265123 5.975830 8.711624 4.188129 7.537573 3.451262 2.700260 2.175088 9.943048 3.895247 1.099899 3.440036 2.179554 10.988842 6.662584 4.891998 5.180094 7.653802 8.119429 7.294942 7.085019 5.928081 6.260500 9.260769 9.390128 4.834765 4.508583 7.860228 8.431509 6.723812 2.914686 2.499290 8.620119 4.989711 0.000000 9.131456 2.606240 7.479445 7.258526 6.009330 8.957692 4.763450 6.545349 8.658600 5.036286 9.648467 6.279408 7.734066 3.474457 5.464361 3.938105 9.812950 2.189704 3.429869 1.093766 2.168398 10.632135 7.323493 6.086128 5.101191 6.820489 6.962611 9.051573 8.757102 4.983193 4.538077 10.280203 10.402204 7.323593 6.381559 8.552834 8.193327 6.905775 5.896748 5.907234 8.867450 2.495665 4.337108 0.000000 4.392816 12.968972 4.663247 6.010617 7.209874 3.773382 7.522800 5.116223 5.959657 6.508029 4.640789 8.542357 4.533309 8.914068 9.693362 9.856810 2.304596 9.502991 11.165223 10.850475 11.618027 1.073976 6.354573 7.171942 7.746687 5.402485 4.524074 6.838006 6.248785 6.554523 7.035999 4.330016 4.998899 8.576537 8.856863 4.653296 3.759423 5.498738 9.704546 10.656560 5.344283 9.026688 11.934068 11.411798 0.000000 10.876702 0.989331 9.071085 8.340328 6.831233 10.539483 6.248923 8.661383 9.370708 7.175009 10.725041 6.358318 9.184402 4.727677 4.953713 3.949005 11.624163 4.411035 2.540365 3.244591 1.987086 12.591667 8.520224 6.772562 6.641939 9.008184 9.336658 9.493983 9.227575 7.044597 7.140839 11.286554 11.444521 7.126033 6.571424 9.666815 9.928749 8.271838 5.153191 4.826136 10.401095 5.357465 2.375490 3.577061 13.475348 0.000000 0.7759985 0.1400302 0.1275690 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= 254 254 255 256 256 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 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= 14376 LenP2D= 46131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.19D-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= 255 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.201604506968 -925.342965326683 -0.141360819714 -925.631130811710 -0.288165485027 -925.639536635039 -0.008405823329 -925.648076100744 -0.008539465706 -925.649655162277 -0.001579061533 -925.649769520144 -0.000114357867 -925.649786274408 -0.000016754263 -925.649800590023 -0.000014315615 -925.649800909794 -0.000000319771 -925.649801200674 -0.000000290881 -925.649801431722 -0.000000231048 -925.649801471248 -0.000000039526 -925.649801473038 -0.000000001789 -925.649801473426 -0.000000000388 -925.649801473504 -0.000000000078 -925.649801473490 0.000000000014 -925.649801473 17 9.220705552169e+02 -5.820746253027e+03 2.139975558576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 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. -2.13111425e-01 -1.40192465e+00 3.84745975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 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 0.013335088 0.021951710 -0.025649294 -0.030433578 0.016463500 0.002185669 -0.014590726 0.007536618 0.005159604 -0.007643057 -0.002060277 0.010494751 0.000945522 -0.000376171 -0.011819916 0.005917538 -0.000083523 0.019814822 0.002243558 0.001435079 0.006358948 0.002881765 0.001661139 -0.001738414 -0.002381700 -0.009219547 -0.000025577 -0.001721800 -0.001583109 0.001661151 0.001338381 -0.012297480 0.011696733 -0.000363646 0.000658114 0.002462230 0.001813325 -0.002288258 -0.004188082 0.008859227 0.000983665 -0.001646231 0.000657557 -0.002482732 -0.002298225 -0.002537951 -0.002521320 0.002987231 -0.041630481 -0.029659195 -0.028489894 -0.001615364 0.000659892 0.000931564 0.010960999 -0.005749622 -0.001714948 -0.000461183 0.019299178 -0.004295084 0.015609100 -0.006117075 -0.001201174 0.039742135 0.030734569 0.023103787 -0.000047987 0.005154406 -0.008422309 -0.000446644 0.002184745 0.007823451 0.005576662 -0.003524491 -0.008399661 0.004488041 -0.002654857 -0.005813187 0.002776915 0.006324713 0.002414048 -0.002158823 -0.006480257 -0.001602231 -0.003374064 -0.001426272 0.005562655 -0.002638035 0.000678383 0.007055221 -0.003990093 0.004670522 -0.003506161 0.005384297 0.001612234 0.001662843 0.007502254 0.002056764 -0.003802760 0.004587775 -0.005258474 0.002186589 0.000766578 0.000772747 -0.007589524 0.003829126 -0.005308141 0.002943593 0.004461185 0.004246790 -0.001109380 -0.007164187 -0.000269943 -0.000404569 -0.000055875 -0.004079500 0.007070572 -0.005877246 -0.005095674 -0.000214214 -0.005629689 -0.012074102 -0.007328163 0.004719754 0.004195798 -0.000570423 -0.003289431 -0.007533230 0.001556200 -0.005103985 0.003311272 0.000071117 0.004659857 0.003398659 0.002650357 -0.009901093 -0.011847249 0.003976280 0.041630481 0.009790888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.665378616084 -925.665388725161 -0.000010109077 -925.665388671443 0.000000053719 -925.665388764434 -0.000000092992 -925.665388769953 -0.000000005518 -925.665388771828 -0.000000001875 -925.665388772112 -0.000000000284 -925.665388772179 -0.000000000067 -925.665388772147 0.000000000032 -925.665388772 9 9.208321956854e+02 -5.779478706849e+03 2.120061601006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 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. (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 -18.788995 -18.759501 -9.977374 -9.962382 -9.913901 -9.912872 -9.906819 -9.905320 -9.904819 -9.903904 -9.902602 -9.902130 -9.901766 -9.901712 -9.900478 -9.899901 -9.899354 -9.897136 -9.895954 -9.890906 -9.885504 -9.881849 -0.965554 -0.929605 -0.792488 -0.776327 -0.739069 -0.716939 -0.697459 -0.687692 -0.671736 -0.655976 -0.642231 -0.624776 -0.608010 -0.574137 -0.560487 -0.550127 -0.539782 -0.516892 -0.504708 -0.487477 -0.477080 -0.470245 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22.709057 22.731912 22.739446 22.758766 22.765080 22.788359 22.809059 41.522753 41.575703 29.117029 29.117172 15.959629 15.956811 15.957914 15.954528 15.948354 15.957457 15.956228 15.953937 15.956716 15.956846 15.953220 15.956625 15.955750 15.957302 15.954183 15.954215 15.956851 15.957302 15.956623 15.955553 2.582334 2.459808 1.376244 1.482032 1.475626 1.376655 1.566797 1.565698 1.626896 1.604484 1.532098 1.613080 1.447993 1.487580 1.451610 1.456444 1.426685 1.402646 1.552686 1.127800 1.432795 1.444275 1.212541 1.239086 1.218543 1.089053 1.333663 1.053452 1.294108 1.101892 1.210175 1.141985 1.241876 1.458156 1.222128 1.314663 1.173554 1.200544 1.542181 1.343317 1.242817 1.322272 1.304465 1.707964 1.316309 1.502704 1.442757 1.355997 1.509521 1.454432 1.430158 1.613722 1.473161 1.259422 1.460797 1.191917 1.988750 1.605509 1.361038 1.625385 1.548611 1.418750 1.449696 1.327337 1.253458 1.123422 1.204926 1.359853 1.460552 1.228498 1.319887 1.387975 1.141656 1.078754 1.301198 1.161274 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2.868469 2.888463 2.881057 2.945334 2.871081 2.963874 2.772215 2.911352 2.902298 2.869762 2.760356 2.756614 2.710221 2.681670 2.765119 2.852310 2.799384 2.794216 2.911060 2.825774 2.998444 2.748224 2.801700 2.887693 2.887599 2.779657 2.953735 3.414913 3.082525 3.002383 2.932979 2.963922 3.130224 3.392901 3.246245 4.950495 5.151338 57.408561 57.388237 57.409309 57.407569 57.410301 57.409201 57.409703 57.400445 57.407557 57.400560 57.401746 57.379417 57.396080 57.391143 57.395447 57.390490 57.399457 57.396963 57.433322 57.385187 105.845558 105.843701 9.208321956854D+02 PT7710S 2017-07-21T13:16:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 -0.434611 -0.414862 0.369640 -0.200539 -0.129499 0.102668 -0.183290 -0.528825 -0.583971 -0.493000 -0.608771 -0.532748 -0.856097 0.256306 -0.592525 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0.99159 0.99992 1.02536 1.02821 1.04465 1.05525 1.07587 1.08601 1.09069 1.09678 1.11151 1.11743 1.12412 1.13745 1.16124 1.18556 1.19764 1.21876 1.23036 1.23596 1.24491 1.26200 1.26599 1.27606 1.31453 1.34263 1.34723 1.35727 1.38047 1.43549 1.45478 1.48881 1.54652 1.61970 1.64592 1.73448 1.81395 22.32659 22.42602 22.52693 22.55977 22.58239 22.60113 22.60996 22.63609 22.64145 22.67061 22.67943 22.69729 22.70073 22.70906 22.73191 22.73945 22.75877 22.76508 22.78836 22.80906 41.52275 41.57570 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 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0.01251 -0.01135 0.09472 0.08077 -0.05857 -0.05487 -0.09940 -0.05854 0.21323 -0.13652 -0.25376 -0.06497 -0.01720 0.03026 0.01404 -0.04708 0.15318 -0.03482 -0.00588 0.05780 -0.06907 0.34919 0.02325 0.00673 -0.01685 0.04065 0.03252 0.02800 0.00175 -0.03084 -0.00507 -0.00291 0.00012 0.00593 0.00594 0.02228 -0.01153 -0.04247 -0.00966 -0.01498 -0.00927 0.00392 0.00716 -0.00614 0.00159 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85932 0.94900 0.93119 1.24147 1.21384 0.96655 0.45644 0.42771 0.26838 1.13231 0.85944 0.94854 0.89970 1.01985 1.13126 1.30164 0.28519 0.34166 0.51778 1.17440 0.81382 0.71928 0.54888 0.83032 0.87251 0.85818 -0.03638 -0.02600 -0.07725 1.17433 0.81388 0.71634 0.61487 0.87665 0.85254 0.88510 0.06257 0.04980 0.09836 1.17430 0.81395 0.71709 0.60865 0.86225 0.86302 0.89792 0.03912 0.01574 0.13111 1.17449 0.81372 0.73972 0.57590 0.89956 0.89696 0.71244 0.06036 0.02950 -0.01677 1.17431 0.81394 0.71880 0.60403 0.85846 0.86752 0.89486 0.00964 0.08695 0.13377 1.17427 0.81410 0.71797 0.66655 0.85857 0.88775 0.91859 0.09444 0.15252 0.22918 1.17428 0.81418 0.71927 0.64436 0.84414 0.89704 0.91934 0.10488 0.18287 0.25457 1.17429 0.81415 0.71960 0.65004 0.86196 0.87970 0.91480 0.10045 0.14578 0.21993 1.17432 0.81412 0.72165 0.65436 0.88362 0.83141 0.93514 0.13765 0.10211 0.30893 1.17427 0.81415 0.71827 0.67067 0.86762 0.89244 0.90497 0.08216 0.17216 0.21081 1.17421 0.81423 0.71916 0.74078 0.92914 0.92640 0.86225 0.24876 0.26255 0.15241 1.17435 0.81378 0.74495 0.47917 0.89575 0.90467 0.79143 -0.05351 -0.17221 0.17008 1.17425 0.81414 0.72074 0.66913 0.88330 0.88144 0.91269 0.15257 0.16746 0.21151 1.17439 0.81380 0.75175 0.43915 0.91034 0.89816 0.76943 -0.16645 -0.09186 0.18086 1.17451 0.81371 0.76747 0.18790 0.88114 0.84901 0.82186 0.02500 0.08330 0.11882 1.17437 0.81400 0.75016 0.55779 0.92027 0.93064 0.76811 0.02444 0.14906 0.25768 1.17428 0.81403 0.73802 0.57447 0.91950 0.90302 0.82638 0.17216 0.17283 0.29076 1.17432 0.81409 0.74589 0.56000 0.92210 0.91452 0.79785 0.09353 0.13891 0.25022 1.17447 0.81399 0.77422 0.32282 0.75333 0.96111 0.81319 -0.00953 -0.07692 0.18074 1.17451 0.81403 0.74208 0.57273 0.89151 0.85783 0.81139 0.21732 0.23201 0.24681 0.51697 0.30545 0.51636 0.24526 0.51209 0.28462 0.51134 0.25953 0.51374 0.26740 0.51639 0.26387 0.51534 0.24711 0.51443 0.26224 0.51725 0.28740 0.51350 0.23950 0.51133 0.24891 0.51629 0.26295 0.51376 0.27049 0.51353 0.25744 0.50948 0.24561 0.51360 0.25890 0.51146 0.26605 0.51373 0.26135 0.49034 0.17965 0.51848 0.25693 0.51441 0.26271 0.51190 0.23876 0.50012 0.21673 0.48574 0.16307 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 O 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 -0.446289 -0.437391 0.322251 -0.144453 -0.123155 0.114110 -0.162285 -0.513956 -0.554941 -0.480680 -0.563336 -0.507519 -0.829901 0.251540 -0.587211 0.320420 0.277283 -0.346501 -0.585429 -0.411423 0.292581 -0.560202 0.177580 0.238377 0.203285 0.229129 0.218863 0.219742 0.237556 0.223325 0.195346 0.247004 0.239765 0.220765 0.215757 0.229026 0.244909 0.227503 0.222490 0.224921 0.330011 0.224588 0.222873 0.249343 0.283146 0.351184 0.00000 -3.62061553e-01 -1.32962760e+00 4.93540049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9203 -3.3796 1.2545 3.7205 -141.8095 -123.8554 -132.6597 8.4692 4.3971 1.5753 -9.0346 8.9195 0.1151 8.4692 4.3971 1.5753 -60.7030 16.8120 -6.2202 -5.0646 -75.7429 70.1139 -0.5304 -6.3328 -0.2261 31.1717 -8843.2485 -1534.0227 -554.1509 696.1841 99.0417 2.0441 12.1407 -35.6005 24.4195 -1608.9894 -1670.1085 -351.4431 56.7773 24.4999 -12.0451 0 -925.6653888 3.292E-9 2.219E-5 -6.71702,6.6314256,0.0855944,6.2966318,3.2691256,1.1711754 C01 [X(C20H24O2)] -0.3620616 -1.3296276 0.49354 @ 0.000016224 0.000007308 -0.000079350 0.000047238 -0.000022013 0.000003346 0.000054117 -0.000010594 -0.000047833 0.000001627 0.000027147 -0.000030691 -0.000007458 0.000001360 0.000009383 -0.000053940 -0.000051896 0.000140761 0.000021383 -0.000003735 -0.000004786 -0.000003962 -0.000002373 0.000014714 -0.000028723 -0.000016679 0.000033328 -0.000004557 -0.000009813 0.000006824 0.000056090 0.000066417 -0.000054735 0.000015346 0.000011371 -0.000008338 -0.000004888 -0.000003202 0.000003027 -0.000026717 -0.000023236 -0.000001449 -0.000013539 -0.000005175 0.000011946 0.000020818 0.000008545 0.000004634 -0.000006569 -0.000010206 -0.000024614 0.000010919 0.000024843 0.000000962 -0.000002624 -0.000003461 0.000002087 -0.000002555 -0.000024098 0.000006582 -0.000067302 0.000028734 -0.000000805 -0.000004530 -0.000002344 0.000004851 -0.000015546 -0.000002490 0.000014167 -0.000000984 -0.000003239 -0.000006153 -0.000005115 0.000000502 0.000003260 -0.000002391 0.000003221 -0.000001137 -0.000001839 0.000005855 -0.000001682 0.000000924 -0.000001545 -0.000006456 0.000003054 -0.000009919 -0.000001489 -0.000003774 0.000003460 -0.000001012 0.000003993 0.000006562 -0.000002617 -0.000007741 -0.000005414 0.000007307 -0.000004395 -0.000007176 0.000007678 -0.000003581 -0.000003756 -0.000000344 -0.000001550 -0.000003792 -0.000001100 -0.000003370 -0.000005771 0.000001211 -0.000000210 0.000003792 0.000000123 0.000006353 -0.000000509 0.000001222 -0.000001377 0.000000974 -0.000003182 0.000004657 0.000003839 -0.000008161 0.000005702 0.000008152 0.000016727 -0.000002089 -0.000000618 0.000000702 0.000002618 -0.000002743 -0.000000371 0.000004462 0.000009142 -0.000002555 0.000000420 -0.000002393 -0.000001087 0.000005383 0.000016965 -0.000004894 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000145760 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3009.inp" -scrdir="/scratch/" chk=000145760-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 000145760 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 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000031 0.019357 0.005324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.9195111359 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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.442562 0.000000 2.540243 8.655233 0.000000 2.995760 8.049601 1.562375 0.000000 4.411779 6.574230 2.579034 1.538933 0.000000 1.492244 10.145924 1.585339 2.409767 3.844025 0.000000 4.667467 5.797729 3.005378 2.511924 1.561334 4.395275 0.000000 2.961552 8.102818 1.543793 2.533861 3.029060 2.647907 2.595315 0.000000 3.324342 9.198067 2.454169 1.550363 2.676984 2.521598 3.979948 3.830979 0.000000 4.349571 6.583929 2.556576 2.944490 2.579836 3.994614 1.557346 1.554062 4.424534 0.000000 2.512143 10.470421 2.472666 2.464067 3.902029 1.577296 4.925567 3.883053 1.567115 4.941187 0.000000 5.378016 6.293633 3.970630 2.581616 1.542933 4.983491 2.534279 4.464091 3.204375 3.929710 4.683340 0.000000 3.868622 8.800945 1.552682 2.593299 3.125857 2.552797 3.721383 2.538741 3.035319 3.122722 3.067525 4.535997 0.000000 6.199655 4.261223 4.454312 3.893032 2.563095 5.903104 1.537916 3.978825 5.224780 2.596480 6.335711 2.921104 4.889167 0.000000 6.782316 5.005240 5.100190 3.921643 2.526996 6.314078 3.032993 5.383855 4.598497 4.449784 6.087082 1.542385 5.392449 2.583491 0.000000 7.048860 3.768483 5.277253 4.402203 2.901916 6.669403 2.582856 5.128739 5.454616 3.866744 6.790878 2.562435 5.586554 1.425974 1.527682 0.000000 2.342477 11.177480 2.571209 3.771206 5.086131 1.468787 5.516730 3.328628 3.784802 4.778897 2.553512 6.339038 2.930848 6.986894 7.584961 7.847905 0.000000 7.023606 3.694808 5.349150 5.072790 3.877586 6.816148 2.574501 4.521407 6.494898 3.009786 7.467232 4.334599 5.731709 1.421353 3.862741 2.438939 7.754229 0.000000 8.435305 2.478431 6.643855 5.818035 4.309244 8.068492 3.878656 6.393055 6.837655 5.012211 8.196128 3.853016 6.854842 2.460076 2.527364 1.417150 9.213409 2.795362 0.000000 8.413172 2.405907 6.702517 6.344048 5.025862 8.189613 3.883038 5.918685 7.695440 4.391087 8.764736 5.212344 6.975181 2.479422 4.370964 2.844409 9.131727 1.406938 2.443078 0.000000 9.039681 1.408992 7.258631 6.653572 5.194118 8.740391 4.390219 6.729078 7.838345 5.228617 9.082381 5.011380 7.464064 2.853192 3.839608 2.461363 9.787595 2.427601 1.410838 1.411619 0.000000 3.398508 12.110114 3.655044 4.958603 6.202492 2.699421 6.561885 4.219632 4.930963 5.649225 3.635822 7.506762 3.692268 7.989126 8.696694 8.900815 1.230636 8.653527 10.235238 10.017959 10.740006 0.000000 2.608119 8.200995 2.168397 1.117666 2.124867 2.634945 2.636584 2.685066 2.166222 3.181031 2.843584 2.816152 3.526441 4.048964 4.237225 4.630663 4.070873 5.155612 6.027116 6.442348 6.808220 5.287856 0.000000 5.030966 6.546553 2.799907 2.172308 1.111289 4.168134 2.188270 3.383802 2.980047 2.834719 4.160177 2.155333 2.742449 2.844925 2.670822 3.045849 5.219327 4.071102 4.335089 5.115530 5.217587 6.229870 3.054855 0.000000 4.358889 6.185924 3.329945 2.683978 2.149859 4.446436 1.116248 2.807123 4.143797 2.155777 5.009576 2.752872 4.397373 2.149031 3.469756 3.096333 5.660607 3.007567 4.331555 4.277020 4.811069 6.755860 2.321657 3.073875 0.000000 2.493333 8.435947 2.172683 2.814011 3.472921 2.778211 2.912892 1.107155 4.096246 2.193787 4.057617 4.701804 3.487269 4.322619 5.739012 5.487196 3.561563 4.823932 6.750223 6.224205 7.066390 4.491035 2.502899 4.096748 2.677542 0.000000 3.386799 8.717605 2.191320 3.506027 4.019288 3.006619 3.542139 1.107331 4.635380 2.189775 4.416579 5.505408 2.722514 4.779345 6.343997 5.993940 3.177347 5.105565 7.184179 6.461893 7.388460 3.781049 3.726450 4.184109 3.823756 1.775717 0.000000 3.786366 9.397786 3.413171 2.218765 3.130659 3.336247 4.441888 4.645037 1.104121 5.149663 2.230164 3.143452 4.126728 5.582515 4.599243 5.632375 4.649356 6.915255 6.976018 8.050203 8.071110 5.806925 2.419526 3.610039 4.415865 4.724507 5.536375 0.000000 4.279966 9.117442 2.920506 2.195118 2.842518 3.222962 4.305067 4.351895 1.106156 4.750065 2.214441 3.311866 2.930404 5.363724 4.471871 5.430427 4.261320 6.658636 6.745367 7.771298 7.803269 5.289469 3.074270 2.739529 4.706444 4.836113 5.071029 1.777706 0.000000 5.067636 6.462666 2.897859 3.439782 2.899859 4.426488 2.186522 2.203594 4.757430 1.107850 5.290657 4.285337 2.872435 2.820866 4.575236 3.959662 5.029320 3.131504 4.991598 4.370424 5.164892 5.777027 3.957910 2.712288 3.076428 3.109274 2.490372 5.590580 4.840434 0.000000 4.894704 6.436081 3.493178 3.914934 3.532824 4.782922 2.194951 2.165262 5.431633 1.105970 5.871107 4.722609 4.117042 2.844791 5.104735 4.254510 5.463102 2.749706 5.215064 4.087732 5.155385 6.244795 3.934146 3.859561 2.474411 2.456303 2.517381 6.095367 5.828379 1.770475 0.000000 3.384567 11.055460 3.045297 3.266971 4.550924 2.217529 5.658083 4.522656 2.220349 5.561284 1.102916 5.362919 3.105332 7.004874 6.659799 7.409229 2.630523 8.128862 8.784613 9.399140 9.687206 3.451580 3.848283 4.561008 5.895368 4.870118 4.883729 2.927591 2.362740 5.720854 6.536279 0.000000 2.522520 11.207273 3.367523 3.194427 4.667842 2.194762 5.642909 4.617140 2.243115 5.744985 1.104582 5.245409 4.143404 7.070773 6.730448 7.497302 3.047800 8.212839 8.905191 9.514917 9.819225 4.045040 3.238045 5.077650 5.537441 4.556279 5.163882 2.418424 3.017067 6.220579 6.597059 1.772845 0.000000 5.538989 7.163681 4.251645 2.790939 2.192792 5.034083 3.505050 5.063177 2.827199 4.758100 4.388130 1.106688 4.692615 3.982424 2.178636 3.500149 6.381455 5.402496 4.687566 6.245539 5.940738 7.544391 3.143434 2.555902 3.721433 5.325934 6.075917 2.560786 2.769141 5.039194 5.647062 4.961839 4.885035 0.000000 5.244025 6.478021 4.315959 2.874606 2.178222 5.162668 2.725741 4.633228 3.577105 4.184936 4.939721 1.109661 5.184527 3.163491 2.188827 2.935442 6.589728 4.471803 4.146646 5.354748 5.215059 7.796875 2.656425 3.075839 2.478791 4.608191 5.729592 3.303625 3.969279 4.776573 4.814735 5.775790 5.314035 1.783338 0.000000 4.220774 9.380096 2.227178 2.861500 3.489987 2.769150 4.438767 3.521452 2.713349 4.106317 2.717559 4.675618 1.104377 5.558698 5.577077 6.034767 3.118355 6.540065 7.304661 7.728697 8.061705 3.840703 3.880221 3.007152 5.094689 4.361387 3.764964 3.788080 2.319972 3.851297 5.147633 2.443078 3.811853 4.570756 5.405191 0.000000 4.104593 9.476378 2.185719 3.539954 4.136542 2.833013 4.488637 2.782943 3.967275 3.552842 3.638233 5.596218 1.104143 5.640171 6.414780 6.470882 2.648182 6.293602 7.690115 7.541727 8.164441 3.077390 4.339562 3.765247 5.129454 3.729339 2.508166 5.065791 3.913059 3.217998 4.375588 3.533251 4.645809 5.791185 6.196169 1.780821 0.000000 4.724247 7.890819 2.210583 2.899874 2.847659 3.531310 3.319018 2.789205 3.565384 2.781535 3.973079 4.248874 1.102939 4.215751 4.813849 4.865374 3.999198 5.001024 6.036369 6.149664 6.596741 4.716609 3.877685 2.183810 4.209716 3.840712 3.026165 4.584174 3.293684 2.218599 3.782039 4.048406 5.054387 4.530515 5.020017 1.780612 1.781695 0.000000 7.213470 5.283202 5.288888 4.234803 2.871400 6.528592 3.615990 5.738240 4.705159 4.826800 6.193432 2.169929 5.265543 3.187469 1.110582 2.157121 7.700545 4.396377 2.913721 4.826898 4.215321 8.750151 4.790760 2.574950 4.271542 6.263446 6.610110 4.811021 4.315408 4.712754 5.584931 6.594039 6.930991 2.422252 3.084602 5.314159 6.283627 4.593347 0.000000 7.524103 5.049598 6.056745 4.756587 3.489593 7.164547 3.953905 6.350801 5.291663 5.442058 6.821447 2.190424 6.430899 3.396300 1.107369 2.166649 8.494884 4.548867 2.696549 4.839217 4.073003 9.639454 4.925639 3.733020 4.180897 6.595908 7.349349 5.082690 5.197262 5.639972 6.020098 7.425892 7.350831 2.577562 2.470610 6.552992 7.472861 5.898380 1.772084 0.000000 0.992245 10.017678 2.746244 2.652867 4.019280 2.029468 4.336946 3.197571 2.999525 4.349086 2.576107 4.758148 4.197613 5.827847 6.212697 6.563974 3.201462 6.743712 7.946263 8.095294 8.623864 4.326377 1.980389 4.794960 3.880381 2.624881 3.880586 3.219730 4.063991 5.165972 4.910137 3.618393 2.459173 4.908988 4.486537 4.499675 4.651533 4.932712 6.735502 6.857066 0.000000 6.732174 4.554188 5.198450 5.199686 4.251936 6.611390 2.775314 4.108324 6.703677 2.673044 7.475182 4.975032 5.640985 2.180343 4.757046 3.435471 7.417070 1.094631 3.889828 2.149760 3.409570 8.233437 5.218692 4.487520 3.099615 4.355582 4.527945 7.213996 6.959460 2.874866 2.051678 8.146032 8.211280 6.039193 5.049896 6.570443 6.039443 5.000066 5.287374 5.504788 6.563779 0.000000 9.162894 2.737730 7.382312 6.425185 4.920746 8.755937 4.755576 7.291334 7.265124 5.975831 8.711625 4.188129 7.537573 3.451262 2.700260 2.175088 9.943049 3.895246 1.099899 3.440036 2.179554 10.988842 6.662584 4.891998 5.180095 7.653802 8.119429 7.294942 7.085018 5.928081 6.260501 9.260770 9.390129 4.834765 4.508583 7.860229 8.431509 6.723812 2.914687 2.499291 8.620119 4.989711 0.000000 9.131456 2.606240 7.479444 7.258526 6.009330 8.957691 4.763450 6.545349 8.658600 5.036286 9.648467 6.279407 7.734065 3.474457 5.464360 3.938105 9.812949 2.189703 3.429868 1.093765 2.168399 10.632135 7.323492 6.086128 5.101191 6.820489 6.962611 9.051572 8.757101 4.983192 4.538077 10.280203 10.402203 7.323593 6.381558 8.552834 8.193327 6.905775 5.896748 5.907233 8.867449 2.495664 4.337107 0.000000 4.392817 12.968972 4.663248 6.010617 7.209874 3.773383 7.522800 5.116224 5.959657 6.508030 4.640789 8.542358 4.533310 8.914069 9.693363 9.856810 2.304596 9.502992 11.165223 10.850475 11.618028 1.073977 6.354574 7.171942 7.746687 5.402486 4.524074 6.838007 6.248785 6.554524 7.035999 4.330016 4.998900 8.576538 8.856864 4.653296 3.759423 5.498738 9.704546 10.656560 5.344283 9.026689 11.934069 11.411798 0.000000 10.876702 0.989331 9.071085 8.340328 6.831233 10.539482 6.248923 8.661383 9.370709 7.175009 10.725041 6.358318 9.184401 4.727677 4.953712 3.949004 11.624163 4.411035 2.540365 3.244591 1.987085 12.591666 8.520224 6.772562 6.641939 9.008183 9.336658 9.493983 9.227574 7.044596 7.140839 11.286554 11.444521 7.126033 6.571423 9.666815 9.928749 8.271838 5.153191 4.826136 10.401094 5.357465 2.375490 3.577060 13.475348 0.000000 C20H24O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7759985 0.1400302 0.1275690 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= 14376 LenP2D= 46131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.19D-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= 255 255 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.246845122560 -925.371148773080 -0.124303650520 -925.643431354852 -0.272282581772 -925.653584679176 -0.010153324324 -925.663633498493 -0.010048819317 -925.665089942862 -0.001456444370 -925.665240256509 -0.000150313646 -925.665258810502 -0.000018553993 -925.665261456438 -0.000002645936 -925.665387792819 -0.000126336381 -925.665388385018 -0.000000592199 -925.665388212916 0.000000172102 -925.665388540761 -0.000000327845 -925.665388550155 -0.000000009394 -925.665388550716 -0.000000000561 -925.665388550925 -0.000000000209 -925.665388550930 -0.000000000006 -925.665388550955 -0.000000000025 -925.665388551 18 9.208322209967e+02 -5.779478767097e+03 2.120061646413e+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=659420977. 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= 3.74D+02 1.04D+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= 1.27D+02 2.65D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.54D-01 8.12D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.84D-04 1.30D-03. 71 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.21D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.85D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.90D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.274 10.210 205.497 -2.763 0.804 143.238 439.155 26.159 385.919 -1.239 4.481 269.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5649.300S 2017-07-21T13:41:48.000+02:00 -18.78899 -18.75950 -9.97737 -9.96238 -9.91390 -9.91287 -9.90682 -9.90532 -9.90482 -9.90390 -9.90260 -9.90213 -9.90176 -9.90171 -9.90048 -9.89990 -9.89935 -9.89713 -9.89595 -9.89091 -9.88550 -9.88185 -0.96555 -0.92960 -0.79249 -0.77633 -0.73907 -0.71694 -0.69746 -0.68769 -0.67174 -0.65597 -0.64223 -0.62478 -0.60801 -0.57414 -0.56049 -0.55013 -0.53978 -0.51689 -0.50471 -0.48748 -0.47708 -0.47024 -0.44719 -0.44038 -0.42607 -0.42247 -0.42066 -0.40018 -0.39725 -0.38858 -0.37951 -0.37366 -0.37219 -0.35777 -0.35363 -0.35094 -0.34393 -0.34194 -0.33484 -0.32346 -0.32245 -0.31831 -0.31360 -0.30626 -0.29717 -0.29535 -0.29258 -0.28450 -0.27421 -0.27150 -0.26620 -0.26094 -0.24730 -0.24113 -0.23696 -0.21690 -0.21412 -0.18775 -0.03623 -0.02022 -0.00828 0.00750 0.03362 0.04334 0.07215 0.07750 0.08115 0.08715 0.09155 0.09600 0.09926 0.10697 0.10934 0.11759 0.12293 0.12713 0.12931 0.13080 0.13613 0.14011 0.14906 0.15268 0.15545 0.15735 0.16133 0.16879 0.17518 0.17996 0.18402 0.18658 0.18913 0.19284 0.20112 0.20616 0.20897 0.21516 0.21903 0.22411 0.23020 0.23466 0.23681 0.24051 0.25145 0.26115 0.26809 0.27090 0.27339 0.27880 0.28600 0.28952 0.29239 0.30475 0.30859 0.30986 0.31483 0.32650 0.33727 0.34064 0.34403 0.34622 0.35308 0.36298 0.37028 0.37408 0.37890 0.38213 0.38573 0.39493 0.39873 0.40574 0.40767 0.41967 0.42648 0.42850 0.43321 0.43763 0.44165 0.44772 0.45238 0.45801 0.46673 0.48264 0.48600 0.50165 0.51257 0.51497 0.52130 0.52466 0.53398 0.54499 0.54575 0.55269 0.56721 0.58013 0.58504 0.59482 0.60113 0.62424 0.62725 0.63576 0.63840 0.65346 0.67091 0.70237 0.70583 0.72273 0.72451 0.73675 0.77029 0.79049 0.80065 0.82777 0.83422 0.85563 0.86025 0.87544 0.88122 0.90480 0.91092 0.91655 0.93268 0.94403 0.94873 0.95744 0.96641 0.97311 0.98085 0.99159 0.99992 1.02536 1.02821 1.04465 1.05525 1.07588 1.08601 1.09068 1.09678 1.11151 1.11743 1.12412 1.13745 1.16125 1.18556 1.19765 1.21876 1.23035 1.23596 1.24492 1.26199 1.26598 1.27606 1.31453 1.34263 1.34723 1.35726 1.38047 1.43548 1.45478 1.48881 1.54652 1.61970 1.64592 1.73448 1.81395 22.32659 22.42602 22.52693 22.55977 22.58239 22.60113 22.60996 22.63609 22.64145 22.67061 22.67943 22.69730 22.70073 22.70906 22.73191 22.73945 22.75877 22.76508 22.78836 22.80906 41.52275 41.57570 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 O 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 -0.446300 -0.437394 0.322177 -0.144517 -0.123174 0.114161 -0.162299 -0.513904 -0.554916 -0.480689 -0.563360 -0.507456 -0.829822 0.251543 -0.587269 0.320460 0.277262 -0.346465 -0.585431 -0.411442 0.292573 -0.560197 0.177604 0.238378 0.203288 0.229124 0.218855 0.219748 0.237547 0.223326 0.195344 0.247014 0.239771 0.220764 0.215741 0.229013 0.244898 0.227489 0.222493 0.224921 0.330012 0.224579 0.222871 0.249347 0.283145 0.351186 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 O C C C C C C C C C C C C C C C C C C C C -0.116288 -0.086208 0.322177 0.033087 0.115204 0.114161 0.040990 -0.065925 -0.097621 -0.062019 -0.076574 -0.070952 -0.128421 0.251543 -0.139855 0.320460 0.277262 -0.121886 -0.362560 -0.162095 0.292573 -0.277051 0.00000 3.60044647e-01 1.34261011e+00 4.58620842e-01 2.89274257e+02 1.02097046e+01 2.05497346e+02 -2.76273477e+00 8.04333648e-01 1.43237685e+02 -5.3174 -4.6416 -0.0005 0.0005 0.0005 8.7049 31.1967 54.1051 77.8208 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 31.1013 54.0684 77.8152 94.0267 113.0872 141.8933 163.6742 181.1533 187.3531 199.7079 210.9420 232.2375 238.3197 251.6458 265.5277 288.3826 326.0351 338.3774 354.7436 360.9078 381.0464 390.8750 402.7631 428.0478 438.2634 443.2428 457.5661 482.7601 490.3237 515.0000 532.0801 559.4393 571.0164 594.1297 623.0808 633.4995 640.2285 663.4973 692.8081 708.6405 724.7652 780.8088 787.8364 817.4420 826.7177 834.2371 842.1596 861.0988 880.2580 904.8935 918.7386 932.1771 951.9291 956.7132 967.8434 985.2045 996.8121 1007.4180 1019.3525 1026.8834 1042.2550 1059.8484 1080.0961 1097.2983 1105.9575 1120.0484 1127.9524 1137.0786 1142.4666 1168.0992 1173.7746 1174.5967 1179.5331 1200.8644 1214.1920 1222.0443 1232.4935 1244.7070 1256.5108 1259.7192 1269.2314 1283.8663 1291.9859 1297.3327 1300.3300 1314.9337 1320.0361 1328.7438 1332.5254 1337.0047 1344.6386 1356.2689 1378.0474 1383.4358 1392.4054 1426.5040 1454.5503 1461.7356 1468.7900 1470.4827 1473.2588 1479.1166 1490.7998 1494.8816 1500.0479 1601.2907 1619.4780 2146.8031 2884.2571 2897.3364 2954.7923 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1.0592 1.0611 1.0384 1.0599 1.0940 1.0635 1.0993 1.1009 1.1020 1.1019 1.0999 1.1020 1.0978 1.0909 1.0873 1.0960 1.1596 1.0654 1.0660 0.0027 0.0068 0.0149 0.0238 0.0212 0.0308 0.0451 0.0544 0.0732 0.0323 0.0496 0.0552 0.0915 0.1319 0.1055 0.1389 0.1985 0.1941 0.0826 0.2789 0.2430 0.3548 0.3524 0.3958 0.4174 0.3480 0.5248 0.4135 0.5408 0.5194 0.7716 0.5179 0.9830 0.9391 0.7659 0.3899 0.5123 0.3279 0.7372 1.1184 1.3317 0.8696 0.7581 0.7168 0.5905 0.8690 0.7290 0.8109 1.0716 1.2476 1.3215 1.0084 0.7685 1.0746 1.4837 1.3097 1.7043 1.1215 1.2638 1.3543 1.3502 1.8799 1.9202 1.3199 1.5483 1.2651 1.4002 1.2327 1.2485 1.2286 1.2156 1.5209 1.3039 1.3968 1.2182 1.5673 1.2875 1.2923 1.3960 1.8791 1.3711 1.3286 1.6519 1.4291 1.4734 1.3982 1.3875 1.6620 1.7762 1.6686 1.5589 1.6889 1.8402 3.9359 1.3717 4.0161 1.3998 1.3449 1.3883 1.3714 1.3820 1.3907 1.3872 1.4188 3.6439 9.9765 10.2428 16.4625 5.2923 5.3388 5.4754 5.5588 5.5606 5.5438 5.5768 5.4847 5.6260 5.8623 5.7285 5.9630 5.9796 6.0344 6.0638 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