Gaussian 09 GINC-KIMIK2070 CBGUSER 000272874 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2802999999997 0 1 AuxInfo=1/0/N:17,18,11,12,8,9,28,26,27,22,23,24,25,19,20,5,6,14,4,21,13,10,15,16,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:60ONN2CCCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s7;s8;s9;s10;s10;s3s13;s3s14;s11;s12;s13;s15;s16;s19;s20s22;s21;s21;s24;s25;s26s27;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s1;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26023.inp" -scrdir="/scratch/" chk=000272874.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 000272874 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 45 4 5 6 15 16 7 29 30 8 31 32 9 33 34 10 35 11 36 37 12 38 39 13 14 17 40 41 18 42 43 15 19 16 44 20 21 46 47 48 49 50 51 22 52 23 53 24 25 23 54 55 26 56 27 57 28 58 28 59 60 1.4454 0.9901 1.4954 1.5006 1.5025 1.3907 1.3354 1.5473 1.1148 1.1105 1.5374 1.1119 1.1148 1.5375 1.1107 1.1183 1.5132 1.1173 1.5341 1.1078 1.109 1.5336 1.1077 1.1085 1.4372 1.3729 1.5262 1.1146 1.1068 1.5268 1.1078 1.1079 1.4252 1.4284 1.4377 1.0934 1.4348 1.4844 1.096 1.0957 1.0962 1.096 1.096 1.0963 1.3726 1.0987 1.3706 1.0913 1.4044 1.4038 1.4263 1.0893 1.0896 1.3968 1.0898 1.3975 1.0911 1.3991 1.0886 1.3983 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 7 4 4 5 15 2 2 2 7 7 29 2 2 2 8 8 31 2 2 2 9 9 33 1 1 1 4 4 10 5 5 5 11 11 36 6 6 6 12 12 38 7 7 13 8 8 8 17 17 40 9 9 9 18 18 42 10 10 15 10 10 16 3 3 13 3 3 14 11 11 11 46 46 47 12 12 12 49 49 50 13 13 22 15 15 23 16 16 24 19 19 23 20 20 22 21 21 26 21 21 27 24 24 28 25 25 28 26 26 27 1 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 45 5 6 6 16 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 4 10 35 10 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 14 14 17 40 41 40 41 41 18 42 43 42 43 43 15 19 19 16 44 44 13 20 20 14 21 21 46 47 48 47 48 48 49 50 51 50 51 51 22 52 52 23 53 53 24 25 25 23 54 54 22 55 55 26 56 56 27 57 57 28 58 58 28 59 59 27 60 60 109.0301 112.1822 111.2403 110.6228 118.5553 107.917 109.6796 114.2455 109.4201 109.4684 106.0455 111.9411 112.5086 107.2644 109.3404 109.015 106.5566 109.0287 113.0356 108.9619 110.5804 109.1747 105.9574 109.4023 105.697 107.4545 111.3301 111.4839 111.2188 112.5603 108.4985 110.2404 110.0386 109.5316 105.742 111.2314 110.1665 109.605 110.1525 110.4268 105.0845 119.7765 120.6279 119.5954 111.8034 109.0306 110.1443 110.0641 110.1208 105.4801 111.5122 110.0767 110.0366 109.5586 109.6345 105.8647 117.3255 124.2133 118.461 119.662 120.5188 119.818 122.4656 117.5611 119.973 122.3928 117.8153 119.7912 111.6527 111.1577 111.6808 107.259 107.2713 107.5844 111.7005 111.193 111.6388 107.391 107.3204 107.3589 120.5836 119.3627 120.0528 119.7775 118.0775 122.1445 119.9386 120.1757 119.8853 120.7136 120.6607 118.6255 120.4898 120.7948 118.7153 119.8729 120.1462 119.9783 119.9004 119.7192 120.3773 120.1958 119.8205 119.9836 120.1669 119.7989 120.0337 119.9747 119.9907 120.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 45 45 45 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 15 15 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 4 4 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 14 14 7 7 13 13 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 10 10 19 19 10 10 15 15 10 10 44 44 3 3 13 13 3 3 14 14 13 13 52 52 15 15 53 53 16 16 25 25 16 16 24 24 19 19 54 54 21 21 56 56 21 21 57 57 24 24 58 58 25 25 59 59 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 16 16 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 10 35 7 29 30 7 29 30 8 31 32 8 31 32 9 33 34 9 33 34 13 20 14 21 1 10 35 1 10 35 1 10 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 14 13 14 13 14 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 15 19 15 19 16 44 16 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 3 20 3 20 22 52 22 52 3 21 3 21 23 53 23 53 24 25 24 25 23 54 23 54 22 55 22 55 26 56 26 56 27 57 27 57 20 55 20 55 28 58 28 58 28 59 28 59 27 60 27 60 26 60 26 60 -63.1145 176.9146 58.0685 151.2712 32.144 -86.7387 -84.2178 156.655 37.7723 -66.1432 57.4582 174.3173 169.0044 -67.3942 49.465 154.5462 -82.0383 35.4767 -80.0682 43.3474 160.8624 -0.5264 179.308 0.679 -179.6329 89.4332 -154.1138 -29.2766 -151.2748 -34.8218 90.0154 -35.4594 80.9935 -154.1692 -58.3453 179.6318 64.2734 176.2894 54.2665 -61.092 60.1604 -61.8624 -177.2209 -176.059 61.5 -53.6579 59.0764 -63.3645 -178.5224 -57.1223 -179.5632 65.2789 -160.3937 19.4646 80.909 -99.2327 -44.0767 135.7816 -169.8496 68.2225 -47.0712 -48.7024 -170.6303 74.076 67.1342 -54.7937 -170.0874 -179.9077 58.2775 -58.0241 -57.4586 -179.2735 64.425 58.1672 -63.6476 -179.9492 179.7542 -0.0777 -0.1055 -179.9375 -179.6075 0.0038 0.2511 179.8623 63.2799 -176.9886 -56.8249 -175.388 -55.6565 64.5073 -59.5119 60.2196 -179.6166 60.298 -179.7466 -59.8736 -177.588 -57.6325 62.2404 -61.8177 58.1377 178.0107 0.2392 -179.5913 -179.9188 0.2507 179.3939 -0.9424 -0.4363 179.2274 -0.5588 179.7591 179.8272 0.1451 -179.7627 -0.0125 0.076 179.8262 136.6219 -43.1806 -43.6817 136.5159 0.2957 -179.5908 -179.3657 0.7478 -0.2269 179.7272 -179.9666 -0.0124 179.6377 -0.9476 -0.5592 178.8554 -179.4581 1.177 0.7394 -178.6256 0.0429 -179.9122 179.9317 -0.0234 0.0099 179.8709 -179.4057 0.4552 -0.3708 179.8991 178.9899 -0.7402 0.3602 -179.8703 -179.5006 0.269 -0.179 -179.9484 179.5505 -0.219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 340 360 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 21771 LenP2D= 64844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.28D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 340 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00157 0.00309 0.00316 0.00350 0.00370 0.00412 0.00422 0.00548 0.00571 0.00674 0.00999 0.01464 0.01608 0.01686 0.01706 0.01729 0.01796 0.01933 0.01942 0.01967 0.02034 0.02040 0.02064 0.02077 0.02083 0.02097 0.02104 0.02106 0.02112 0.02116 0.02118 0.02154 0.02203 0.02234 0.02328 0.02831 0.03443 0.03526 0.03537 0.03557 0.04046 0.04440 0.04732 0.04759 0.04833 0.04848 0.05042 0.05328 0.05417 0.05495 0.05504 0.05540 0.05553 0.05569 0.06288 0.06946 0.08021 0.08237 0.08341 0.08343 0.08688 0.09151 0.09440 0.09745 0.12065 0.12176 0.12237 0.12427 0.12813 0.13010 0.13549 0.15513 0.15850 0.15940 0.15983 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16012 0.16023 0.16049 0.17278 0.19533 0.19605 0.20496 0.21240 0.21443 0.21858 0.21987 0.22000 0.22004 0.22137 0.22532 0.22574 0.23430 0.23473 0.23646 0.24412 0.24706 0.24896 0.24997 0.25152 0.25458 0.26453 0.28305 0.28679 0.29046 0.29135 0.29341 0.29772 0.30092 0.31234 0.31563 0.31803 0.31932 0.32106 0.32262 0.32396 0.32461 0.32497 0.32730 0.32752 0.32830 0.32835 0.32841 0.32920 0.33014 0.33021 0.33767 0.33841 0.33993 0.34090 0.34110 0.34128 0.34131 0.34156 0.34531 0.34657 0.34681 0.34784 0.34826 0.34879 0.34929 0.34975 0.34992 0.35449 0.36119 0.37644 0.38640 0.39197 0.39625 0.40497 0.41242 0.41499 0.41628 0.41881 0.43615 0.45111 0.45577 0.45794 0.45899 0.47758 0.48521 0.49330 0.50363 0.51577 0.56062 RFO step: Lambda=-7.80946736D-08. 1 2 3 0.00182555 0.00000136 0.00000000 0.00000064 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 2.75427 1.92014 2.81733 2.82318 2.82877 2.61508 2.56420 2.98136 2.09421 2.08787 2.91657 2.11275 2.08860 2.91565 2.11152 2.08923 2.86950 2.10044 2.92090 2.09738 2.09610 2.92381 2.09393 2.09461 2.72846 2.63439 2.91746 2.09021 2.09625 2.91715 2.09574 2.09632 2.74187 2.70884 2.71767 2.06214 2.70818 2.82326 2.09159 2.08822 2.09127 2.09068 2.08860 2.09019 2.64207 2.07090 2.63878 2.06806 2.68762 2.68869 2.70309 2.07057 2.07037 2.66727 2.06855 2.66225 2.06720 2.67174 2.07089 2.67551 2.07112 2.07097 1.77268 1.98305 1.99102 1.96102 2.07113 1.90381 1.95990 1.90660 1.93458 1.87819 1.87871 2.00945 1.91258 1.87870 1.90399 1.88787 1.86577 1.98071 1.93552 1.87621 1.90965 1.88967 1.86784 1.86353 1.92905 1.90775 1.95153 1.90344 1.90769 2.00204 1.86833 1.92582 1.90136 1.91530 1.84357 1.95633 1.93171 1.89957 1.89808 1.91464 1.86109 2.11618 2.09489 2.07182 1.96214 1.91838 1.90004 1.90967 1.91388 1.85672 1.96552 1.90793 1.90915 1.91076 1.91103 1.85625 2.04224 2.17094 2.07000 2.11081 2.04823 2.12414 2.14848 2.05251 2.08219 2.12153 2.03934 2.12230 1.94247 1.94234 1.93782 1.88194 1.87890 1.87747 1.93826 1.94387 1.93733 1.88127 1.87888 1.88154 2.10958 2.09270 2.08079 2.10670 2.04739 2.12907 2.13234 2.08437 2.06645 2.10097 2.09458 2.08762 2.09684 2.09787 2.08845 2.10717 2.10331 2.07259 2.10915 2.05528 2.11875 2.10021 2.08825 2.09472 2.09934 2.09023 2.09362 2.08404 2.09872 2.10042 -0.55151 -2.67769 1.50514 1.81228 -0.33937 -2.42230 -2.19232 1.93921 -0.14372 -1.11273 1.04083 3.06380 2.87705 -1.25256 0.77040 2.70033 -1.42507 0.61125 -1.29347 0.86432 2.90063 -0.00750 3.12863 0.01949 -3.12699 0.65599 2.76792 -1.40348 2.82265 -1.34861 0.76317 -1.41050 0.70143 2.81321 -1.13159 3.04002 1.04215 2.99347 0.88191 -1.11596 0.97004 -1.14153 -3.13940 -3.09434 1.06649 -0.97335 1.01700 -1.10536 3.13799 -1.01294 -3.13529 1.10805 -2.89061 0.27746 1.31911 -1.79601 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0.00012 0.00019 -0.00066 -0.00078 -0.00059 -0.00044 -0.00056 -0.00038 -0.00055 -0.00067 -0.00048 0.00029 0.00052 0.00011 0.00035 0.00029 0.00052 -0.00075 -0.00068 -0.00076 -0.00057 -0.00050 -0.00058 -0.00060 -0.00054 -0.00061 0.00069 0.00070 0.00069 0.00070 0.00070 0.00070 0.00060 0.00061 0.00060 0.00003 0.00001 -0.00020 -0.00022 -0.00018 -0.00016 0.00006 0.00007 -0.00085 -0.00083 -0.00087 -0.00090 -0.00088 -0.00092 -0.00084 -0.00082 -0.00086 -0.00017 -0.00018 -0.00018 -0.00021 -0.00022 -0.00022 -0.00016 -0.00017 -0.00017 0.00015 0.00007 0.00017 0.00009 -0.00002 -0.00009 -0.00004 -0.00011 0.00017 -0.00014 0.00016 -0.00015 -0.00015 -0.00013 -0.00007 -0.00005 -0.00151 -0.00153 -0.00122 -0.00124 -0.00003 -0.00002 0.00004 0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00011 -0.00019 -0.00009 -0.00017 0.00010 0.00008 0.00008 0.00006 0.00005 0.00002 0.00004 0.00001 0.00004 0.00000 0.00012 0.00009 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00006 0.00006 -0.00004 -0.00004 -0.00002 -0.00002 2.75434 1.91992 2.81719 2.82337 2.82873 2.61506 2.56421 2.98121 2.09426 2.08787 2.91649 2.11270 2.08859 2.91564 2.11151 2.08924 2.86954 2.10042 2.92093 2.09735 2.09614 2.92378 2.09397 2.09464 2.72842 2.63439 2.91742 2.09019 2.09623 2.91712 2.09573 2.09634 2.74192 2.70878 2.71766 2.06216 2.70816 2.82317 2.09159 2.08822 2.09129 2.09068 2.08860 2.09019 2.64208 2.07091 2.63880 2.06805 2.68760 2.68870 2.70306 2.07056 2.07037 2.66727 2.06857 2.66223 2.06721 2.67175 2.07089 2.67551 2.07112 2.07096 1.77294 1.98327 1.99134 1.96080 2.07112 1.90384 1.95990 1.90649 1.93465 1.87827 1.87865 2.00950 1.91246 1.87848 1.90408 1.88800 1.86584 1.98042 1.93550 1.87635 1.90968 1.88985 1.86784 1.86364 1.92911 1.90773 1.95155 1.90330 1.90766 2.00210 1.86846 1.92563 1.90133 1.91537 1.84353 1.95660 1.93156 1.89954 1.89812 1.91457 1.86103 2.11611 2.09492 2.07185 1.96218 1.91836 1.90002 1.90962 1.91387 1.85681 1.96551 1.90788 1.90914 1.91078 1.91105 1.85627 2.04222 2.17095 2.07001 2.11079 2.04828 2.12411 2.14849 2.05250 2.08218 2.12155 2.03938 2.12225 1.94252 1.94229 1.93784 1.88195 1.87888 1.87746 1.93824 1.94382 1.93735 1.88130 1.87889 1.88155 2.10956 2.09270 2.08081 2.10669 2.04742 2.12906 2.13228 2.08442 2.06647 2.10099 2.09455 2.08763 2.09684 2.09786 2.08846 2.10716 2.10328 2.07263 2.10914 2.05527 2.11877 2.10021 2.08826 2.09471 2.09934 2.09023 2.09362 2.08404 2.09872 2.10042 -0.55217 -2.67847 1.50436 1.81170 -0.34006 -2.42284 -2.19272 1.93871 -0.14407 -1.11290 1.04072 3.06359 2.87644 -1.25313 0.76974 2.69858 -1.42702 0.60935 -1.29482 0.86277 2.89914 -0.00744 3.12878 0.01926 -3.12692 0.65722 2.76929 -1.40222 2.82393 -1.34718 0.76450 -1.40920 0.70287 2.81454 -1.13124 3.04029 1.04249 2.99388 0.88222 -1.11557 0.97024 -1.14141 -3.13920 -3.09500 1.06571 -0.97394 1.01656 -1.10592 3.13762 -1.01348 -3.13596 1.10758 -2.89032 0.27798 1.31922 -1.79566 -0.78993 2.37838 -3.07732 1.07419 -0.95318 -0.98382 -3.11549 1.14033 1.02672 -1.10495 -3.13232 -3.13959 1.01563 -1.01039 -0.99806 -3.12602 1.13114 1.03118 -1.09678 -3.12280 -3.08928 0.05694 0.02595 -3.11102 3.10002 -0.04429 -0.01553 3.12334 1.03999 3.13964 -1.05275 -3.10658 -1.00693 1.08386 -1.07626 1.02339 3.11418 1.04854 -3.13770 -1.04104 -3.10832 -1.01138 1.08529 -1.07958 1.01736 3.11402 -0.01525 3.13181 3.12200 -0.01413 -3.13672 0.02125 0.00956 -3.11565 -0.00791 3.13850 3.13653 -0.00025 -3.12888 0.00647 0.00755 -3.14029 2.99440 -0.14128 -0.15179 2.99572 0.00180 -3.13383 3.12712 -0.00851 0.00391 3.13787 -3.13114 0.00283 -3.13947 -0.01483 -0.00374 3.12090 -3.14132 0.00438 0.00597 -3.13152 -0.00873 3.14045 3.12693 -0.00708 -0.00135 3.13554 -3.12628 0.01061 -0.00312 3.13916 3.13422 -0.00669 0.00428 -3.14072 -3.13259 0.00560 -0.00206 -3.14025 3.13884 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.008326 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.817000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 7 45 4 5 6 15 16 7 29 30 8 31 32 9 33 34 10 35 11 36 37 12 38 39 13 14 17 40 41 18 42 43 15 19 16 44 20 21 46 47 48 49 50 51 22 52 23 53 24 25 23 54 55 26 56 27 57 28 58 28 59 60 1.4575 1.0161 1.4909 1.494 1.4969 1.3838 1.3569 1.5777 1.1082 1.1049 1.5434 1.118 1.1052 1.5429 1.1174 1.1056 1.5185 1.1115 1.5457 1.1099 1.1092 1.5472 1.1081 1.1084 1.4438 1.3941 1.5439 1.1061 1.1093 1.5437 1.109 1.1093 1.4509 1.4335 1.4381 1.0912 1.4331 1.494 1.1068 1.105 1.1067 1.1063 1.1052 1.1061 1.3981 1.0959 1.3964 1.0944 1.4222 1.4228 1.4304 1.0957 1.0956 1.4115 1.0946 1.4088 1.0939 1.4138 1.0959 1.4158 1.096 1.0959 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 7 4 4 5 15 2 2 2 7 7 29 2 2 2 8 8 31 2 2 2 9 9 33 1 1 1 4 4 10 5 5 5 11 11 36 6 6 6 12 12 38 7 7 13 8 8 8 17 17 40 9 9 9 18 18 42 10 10 15 10 10 16 3 3 13 3 3 14 11 11 11 46 46 47 12 12 12 49 49 50 13 13 22 15 15 23 16 16 24 19 19 23 20 20 22 21 21 26 21 21 27 24 24 28 25 25 28 26 26 27 1 2 2 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 45 5 6 6 16 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 4 10 35 10 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 14 14 17 40 41 40 41 41 18 42 43 42 43 43 15 19 19 16 44 44 13 20 20 14 21 21 46 47 48 47 48 48 49 50 51 50 51 51 22 52 52 23 53 53 24 25 25 23 54 54 22 55 55 26 56 56 27 57 57 28 58 58 28 59 59 27 60 60 101.5672 113.6203 114.0773 112.3579 118.6671 109.0802 112.2942 109.2402 110.8434 107.6125 107.6422 115.1327 109.5829 107.6414 109.0907 108.1669 106.9005 113.4862 110.8971 107.4991 109.415 108.27 107.0196 106.7726 110.5264 109.306 111.8144 109.0592 109.3024 114.7082 107.0475 110.3416 108.94 109.7385 105.6288 112.0895 110.6788 108.8374 108.7522 109.7006 106.6329 121.2482 120.0281 118.7067 112.4224 109.9151 108.8644 109.4163 109.6572 106.3824 112.616 109.3161 109.3862 109.4783 109.4941 106.3551 117.0115 124.3858 118.6022 120.9404 117.3552 121.7042 123.0988 117.6 119.3005 121.5547 116.8457 121.599 111.2953 111.2879 111.0288 107.8275 107.6533 107.5712 111.0539 111.3754 111.0006 107.789 107.652 107.8041 120.8698 119.903 119.2206 120.7052 117.3069 121.9868 122.1743 119.4258 118.399 120.3767 120.0106 119.6118 120.1402 120.1989 119.6594 120.732 120.5107 118.7505 120.8454 117.7588 121.3954 120.333 119.6481 120.0184 120.2831 119.7615 119.9553 119.4065 120.2479 120.3453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 45 45 45 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 15 15 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 4 4 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 14 14 7 7 13 13 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 10 10 19 19 10 10 15 15 10 10 44 44 3 3 13 13 3 3 14 14 13 13 52 52 15 15 53 53 16 16 25 25 16 16 24 24 19 19 54 54 21 21 56 56 21 21 57 57 24 24 58 58 25 25 59 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 16 16 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 10 35 7 29 30 7 29 30 8 31 32 8 31 32 9 33 34 9 33 34 13 20 14 21 1 10 35 1 10 35 1 10 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 14 13 14 13 14 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 15 19 15 19 16 44 16 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 3 20 3 20 22 52 22 52 3 21 3 21 23 53 23 53 24 25 24 25 23 54 23 54 22 55 22 55 26 56 26 56 27 57 27 57 20 55 20 55 28 58 28 58 28 59 28 59 27 60 27 60 26 60 26 -31.599 -153.4202 86.2381 103.8362 -19.4443 -138.7875 -125.6109 111.1086 -8.2346 -63.7549 59.6354 175.5429 164.843 -71.7666 44.1408 154.7177 -81.6503 35.0219 -74.1102 49.5217 166.1939 -0.4299 179.2576 1.1168 -179.1635 37.5855 158.59 -80.4136 161.7257 -77.2699 43.7265 -80.8155 40.1889 161.1853 -64.8355 174.1806 59.711 171.5135 50.5295 -63.94 55.5792 -65.4048 -179.8743 -177.2928 61.1052 -55.7689 58.2698 -63.3323 179.7937 -58.0371 -179.6391 63.4869 -165.6197 15.8973 75.5794 -102.9036 -45.2759 136.2411 -176.2748 61.5856 -54.5696 -56.336 -178.4756 65.3692 58.8611 -63.2785 -179.4337 -179.9249 58.1512 -57.931 -57.2244 -179.1483 64.7695 59.048 -62.8759 -178.9581 -177.0043 3.2617 1.4982 -178.2358 177.6284 -2.5286 -0.8929 178.9501 59.6358 179.9357 -60.2685 -177.9424 -57.6425 62.1533 -61.617 58.683 178.4787 60.0864 -179.7668 -59.6371 -178.0815 -57.9348 62.195 -61.8465 58.3003 178.43 -0.8825 179.4351 178.8675 -0.815 -179.7196 1.2226 0.5503 -178.5075 -0.4629 179.8307 179.701 -0.0054 -179.263 0.3778 0.4368 -179.9224 171.6529 -8.0068 -8.6275 171.7128 0.1047 -179.5545 179.1688 -0.4903 0.2236 179.7854 -179.4 0.1617 -179.8721 -0.8387 -0.209 178.8244 -179.9901 0.2462 0.3373 -179.4264 -0.5027 179.9332 179.1578 -0.4063 -0.0792 179.6531 -179.1293 0.603 -0.1778 179.8627 179.5772 -0.3823 0.2433 -179.9516 -179.488 0.3171 -0.1158 -179.9207 179.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 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0.00574 -0.01479 -0.01666 -0.00427 0.00037 -0.00393 -0.00291 -0.00497 -0.00084 -0.00658 -0.00718 0.00045 0.01009 -0.00290 0.01231 -0.03610 -0.02387 0.00833 -0.02421 0.07022 0.08776 -0.07352 0.03120 -0.04712 0.02786 -0.01499 0.00627 -0.02750 0.00369 -0.00504 -0.00930 -0.00282 -0.00805 0.02746 -0.01852 0.01149 -0.03054 0.01679 0.02472 0.04007 -0.05094 -0.00102 -0.03471 -0.00694 0.05470 0.00011 -0.05022 -0.01833 0.01073 -0.00036 -0.00370 -0.05827 0.01801 0.03265 0.02988 0.01979 -0.03594 0.03996 0.01817 0.00257 -0.02735 -0.03743 0.05636 0.09371 0.01417 0.05864 -0.00582 0.00410 -0.02601 0.01377 -0.00403 -0.00413 -0.00251 0.00028 -0.00680 0.00493 0.01211 0.01842 -0.05214 0.00030 0.01403 0.00298 -0.00325 0.01520 -0.01745 -0.00706 -0.00454 -0.01461 -0.02099 -0.00774 -0.01311 0.01747 -0.01008 0.01012 0.02823 -0.04206 0.00635 -0.00201 -0.09059 0.07608 0.02861 0.06786 0.09516 0.01595 -0.02384 -0.00040 0.03919 0.00891 -0.02552 -0.00696 0.00319 0.02983 0.04336 0.01226 0.00510 0.00295 0.01579 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0.00002 -0.00056 -0.00001 0.00000 0.00001 -0.00085 0.00010 0.00022 -0.00288 -0.00229 0.00108 0.00020 0.00046 0.00316 0.00038 -0.00145 -0.00003 -0.00080 -0.00472 -0.00009 -0.00275 0.00665 -0.00034 0.00163 0.00019 -0.00165 0.00525 -0.00152 0.00681 -0.00068 0.00639 -0.03293 0.03102 -0.00852 -0.02982 -0.04302 -0.05436 0.01541 0.02439 -0.00170 -0.02402 -0.00340 -0.00962 -0.00258 0.01108 -0.03667 0.02437 0.03776 -0.02414 -0.03045 -0.08644 0.02972 -0.01496 -0.03263 0.03444 0.01330 0.00870 0.02978 0.05039 -0.06783 0.06402 0.03917 0.02110 -0.05616 -0.09297 0.06146 -0.01199 0.00980 -0.00820 0.01473 -0.00918 0.01304 -0.00494 0.00039 0.00091 0.00962 0.00579 0.00301 -0.00066 -0.01866 0.01223 -0.00267 0.01617 -0.01406 -0.01099 0.01968 0.02562 0.00005 0.03905 -0.01297 0.08014 -0.02703 -0.04999 -0.34397 -0.62226 -0.14921 -0.18599 -0.07701 0.07183 -0.24709 0.08126 0.06039 -0.53263 -0.28273 -0.02111 -0.08304 0.06287 0.00700 0.04674 0.02883 -0.00275 0.07389 0.16489 0.03094 -0.00093 0.34197 0.11205 -0.10313 -0.10657 -0.00937 0.06337 0.05793 -0.02909 0.18600 -0.24812 -0.13270 0.16358 -0.14696 0.36692 0.51361 -0.64293 0.32300 -0.38929 0.23009 -0.06645 -0.18442 -0.35883 -0.15982 -0.05561 -0.08394 0.18782 -0.05001 0.25036 -0.16030 0.08914 -0.13415 0.13248 0.05902 0.62241 -0.40825 -0.05817 -0.29368 -0.16552 0.47577 0.00609 -0.31571 -0.10809 0.01007 0.01138 -0.16435 -0.01075 0.38076 0.60323 0.01499 -0.27012 -1.42330 1.40619 1.30034 -0.70208 -0.09545 -0.58406 0.76744 1.22319 0.45836 0.53184 -0.21507 0.10984 -0.33392 0.20713 -0.13243 -0.02478 0.05360 0.02507 0.11207 0.11983 0.05609 -0.17439 -0.00201 -0.08870 0.22571 0.45205 0.22370 0.16831 -0.17940 -0.06637 -0.09468 0.08846 -0.00499 0.37545 0.16635 -0.00505 0.14149 -0.10118 0.27285 -0.95445 0.06597 -0.30219 -1.76005 2.09568 0.43090 1.80794 -0.26557 -0.40992 -0.97623 -0.81315 0.86707 0.23238 -0.80260 0.07143 0.14638 0.55576 0.56166 0.16305 -0.23082 0.23727 0.13615 0.01559 0.22218 0.30776 -0.09335 0.01050 0.00344 0.10328 -0.08438 -0.13789 0.03786 -0.68679 -0.58819 0.38152 0.58572 -0.12013 0.15349 0.02592 -0.16479 -0.19578 -0.01462 0.35037 -0.22418 -0.26489 0.04856 -0.09885 -0.06697 0.18722 -0.06742 0.17886 0.20587 0.14054 0.01348 0.14036 -0.28724 0.64003 -1.92379 1.43970 0.17734 0.02435 -0.33439 -0.35119 0.50128 0.40347 0.44574 -0.02094 0.10162 -0.15873 -0.66779 -0.00747 -0.07710 3.39611 -0.36038 0.21399 0.10048 -0.10441 0.11169 -0.40031 0.25832 0.54038 -0.47771 -0.01096 -0.44096 -2.10251 0.12091 -0.05212 -0.00676 0.01488 -0.05654 -0.07880 0.00870 -0.04229 -0.01247 0.08822 -0.00330 0.02904 0.03421 0.00783 0.01463 0.05133 -0.02406 -0.00602 -0.00047 0.00268 -0.00157 -0.01016 -0.00015 0.07060 0.05298 -0.04360 -0.01078 -0.01280 0.01676 -0.00072 -0.00420 0.00012 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 4.3205 -2.1539 0.3844 4.8429 -161.0205 -169.1761 -156.7993 0.0399 1.3071 2.2068 1.3115 -6.8441 5.5327 0.0399 1.3071 2.2068 32.4503 79.8666 -49.4979 38.0562 -26.8496 -44.5431 -9.7584 52.3571 -0.6636 -6.2274 -13346.9568 -1586.4707 -5299.0114 1135.7901 -740.6044 910.7024 -483.3620 -816.3925 -397.8176 -2603.4964 -2990.2354 -1165.4691 -103.1067 -357.5231 242.5040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:17,18,11,12,8,9,28,26,27,22,23,24,25,19,20,5,6,14,4,21,13,10,15,16,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:60ONN2CCCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s7;s8;s9;s10;s10;s3s13;s3s14;s11;s12;s13;s15;s16;s19;s20s22;s21;s21;s24;s25;s26s27;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s1;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1850609 0.0966672 0.0715302 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= 324 324 324 324 324 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 21665 LenP2D= 64142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.18D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 325 325 325 325 325 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1154.48197385417 -1154.67083511139 -0.188861257223 -1154.96651479486 -0.295679683474 -1154.97535395908 -0.008839164216 -1154.98716887901 -0.011814919935 -1154.98872563748 -0.001556758461 -1154.98881515828 -0.000089520801 -1154.98883046011 -0.000015301830 -1154.98857873983 0.000251720272 -1154.98862387158 -0.000045131748 -1154.98862257103 0.000001300552 -1154.98862410397 -0.000001532946 -1154.98862412185 -0.000000017878 -1154.98862412341 -0.000000001555 -1154.98862412372 -0.000000000311 -1154.98862412376 -0.000000000046 -1154.98862412 16 1.149847555683e+03 -7.737597893433e+03 2.906167988344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 402653184 MDV= 402410699 LenX= 402410699 LenY= 402291922 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. 1.69982244e+00 -8.47397589e-01 1.51235182e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000211537 0.001923486 -0.024396101 -0.005804620 -0.020702772 -0.002036447 -0.005798854 0.005251229 0.014569851 0.005388192 0.009489509 0.016686156 0.004768660 0.004121483 -0.001018322 0.002278000 0.014352051 0.008209161 -0.007619352 0.001194073 -0.000030288 0.001639494 -0.002459494 -0.001670804 -0.001146340 -0.001216451 -0.004127275 0.015004684 0.005388475 0.008129941 -0.001278756 0.004085964 -0.004392383 0.001153077 -0.001675630 -0.000466323 0.005080844 -0.001425778 -0.001398108 -0.013285443 -0.001176196 -0.011124380 -0.017138863 0.000966457 0.000810157 0.004151801 -0.004859366 -0.007459769 0.000763012 0.004091273 0.002819738 0.004356812 0.000303888 -0.004671579 0.010584522 -0.008151702 -0.016866779 -0.012668961 -0.005006022 -0.014888806 0.009385276 0.002622961 0.008214727 -0.002518323 0.007376247 0.016223657 0.011751505 0.005232347 0.014518230 0.005926524 -0.000165480 -0.003885941 -0.003554347 -0.000673363 0.008142518 0.001125188 0.002528644 -0.010024552 -0.007500410 -0.003646589 0.005111512 -0.007705220 -0.001783659 -0.007688804 0.005098856 0.001631877 -0.006561408 0.000063339 0.000261668 -0.003126371 -0.002201663 -0.003771255 -0.002804029 -0.005643517 0.000123165 0.001314812 -0.000756064 -0.004131042 0.000875902 0.007394546 -0.005586547 0.005942367 -0.002810952 -0.008091757 0.006897552 0.001149076 -0.000294128 0.000250672 0.001103218 -0.000124009 0.001982539 0.000758769 -0.001772795 -0.001639625 -0.002354033 -0.000972390 -0.001542918 0.007904907 -0.004796365 0.003944707 0.001217762 -0.001195655 -0.000152164 -0.001276940 0.000965271 -0.000164999 -0.000105350 -0.001042377 0.000537423 0.001227692 0.000941451 0.001714748 -0.003315286 0.003212911 -0.001386183 0.003747537 -0.004389924 0.003736319 0.001720521 0.006735138 0.001584305 -0.006221036 -0.001216730 0.000841954 0.003104391 -0.002872331 0.005183622 0.003641699 -0.000878816 -0.005470246 -0.001274719 0.006252178 0.000861968 -0.006002216 0.002626041 0.000396166 -0.002102230 -0.000198504 -0.001023319 0.003486367 0.000788232 0.002011535 -0.001712320 0.001759024 0.003562907 0.003500946 0.001787068 -0.000868698 0.001398037 0.000138878 0.002507000 0.000227948 0.001368726 -0.004821732 -0.004206783 -0.002261566 0.001499330 -0.003889072 -0.000981022 -0.003373123 0.024396101 0.006010530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1155.01887838492 -1155.01875883070 0.000119554213 -1155.01877745121 -0.000018620508 -1155.01881578573 -0.000038334521 -1155.01885861192 -0.000042826188 -1155.01885786703 0.000000744892 -1155.01885877579 -0.000000908763 -1155.01885879301 -0.000000017215 -1155.01885879468 -0.000000001673 -1155.01885879482 -0.000000000143 -1155.01885879480 0.000000000017 -1155.01885879 11 1.148913539567e+03 -7.660842700074e+03 2.868291001052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 402653184 MDV= 402410699 LenX= 402410699 LenY= 402291922 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741569 -14.013929 -13.986253 -9.953844 -9.942149 -9.937616 -9.933673 -9.931116 -9.930577 -9.923662 -9.921145 -9.912140 -9.911438 -9.909904 -9.909375 -9.903499 -9.901753 -9.901654 -9.900983 -9.900616 -9.900535 -9.899535 -9.899002 -9.898883 -9.892767 -9.892091 -9.886953 -9.883018 -0.921797 -0.860538 -0.847702 -0.777505 -0.764912 -0.741190 -0.727608 -0.716698 -0.699048 -0.675325 -0.671670 -0.665193 -0.663357 -0.657389 -0.631720 -0.593833 -0.578566 -0.574946 -0.565432 -0.539876 -0.536101 -0.530689 -0.527423 -0.511301 -0.506740 -0.474923 -0.469974 -0.459231 -0.449608 -0.437417 -0.433369 -0.426945 -0.416027 -0.412888 -0.403422 -0.401711 -0.398952 -0.387285 -0.385421 -0.383255 -0.380471 -0.375489 -0.371346 -0.367845 -0.364170 -0.362458 -0.355715 -0.351189 -0.346344 -0.337548 -0.328552 -0.326599 -0.322108 -0.315974 -0.311569 -0.308314 -0.300259 -0.298731 -0.297966 -0.297119 -0.292164 -0.290831 -0.289463 -0.287332 -0.283347 -0.273974 -0.263025 -0.243539 -0.219661 -0.211410 -0.210794 -0.198148 -0.197158 -0.188708 -0.085039 -0.057514 -0.030328 -0.021314 -0.007144 0.045624 0.053163 0.055363 0.071919 0.074975 0.086440 0.088760 0.094308 0.099644 0.101416 0.106538 0.109583 0.112833 0.119144 0.120076 0.123302 0.132110 0.134136 0.135525 0.138147 0.141687 0.143489 0.145199 0.147626 0.149438 0.156031 0.161629 0.164463 0.165636 0.170683 0.176045 0.177656 0.180203 0.182669 0.183479 0.188790 0.190447 0.197311 0.202708 0.208422 0.208827 0.211432 0.214145 0.218430 0.220140 0.223673 0.228587 0.229750 0.233281 0.236181 0.237324 0.244465 0.251477 0.256881 0.262500 0.267811 0.270234 0.271707 0.276193 0.278402 0.280359 0.286347 0.287021 0.292996 0.295794 0.301241 0.305036 0.308307 0.311377 0.316244 0.320806 0.323511 0.330565 0.332747 0.334228 0.340901 0.345547 0.346347 0.349920 0.350133 0.357703 0.363367 0.364727 0.369155 0.371123 0.375927 0.379984 0.382668 0.386948 0.390544 0.391012 0.397859 0.404665 0.407675 0.411155 0.413621 0.416691 0.421456 0.424430 0.427354 0.430464 0.439734 0.440397 0.443714 0.455532 0.459670 0.466984 0.470800 0.475717 0.481036 0.486097 0.490639 0.496893 0.507687 0.512167 0.528783 0.534593 0.543448 0.554785 0.561817 0.575876 0.581487 0.588657 0.593443 0.602860 0.607864 0.620004 0.622275 0.633123 0.635355 0.657074 0.661208 0.664863 0.670726 0.694871 0.704373 0.707480 0.712172 0.728956 0.755669 0.776519 0.783881 0.801768 0.819540 0.834978 0.847761 0.856814 0.864244 0.877720 0.895208 0.904060 0.911264 0.918624 0.930700 0.940813 0.952245 0.954425 0.959789 0.964575 0.973078 0.982985 0.993713 1.002902 1.006191 1.010792 1.022051 1.027985 1.033592 1.038059 1.046650 1.060857 1.069682 1.074558 1.083376 1.089192 1.093759 1.103733 1.113987 1.121877 1.134447 1.144496 1.147969 1.163204 1.167877 1.178974 1.182905 1.193814 1.200213 1.218891 1.228576 1.246287 1.250267 1.267989 1.281610 1.292845 1.319956 1.323162 1.330517 1.340327 1.362138 1.417124 1.443968 1.476715 1.488278 1.493358 1.511936 1.529752 1.582886 1.795025 22.292746 22.424710 22.482243 22.499767 22.513659 22.547340 22.565137 22.566889 22.575024 22.598786 22.607888 22.619327 22.630711 22.642766 22.654620 22.665754 22.671377 22.680811 22.688726 22.697507 22.713146 22.742228 22.778357 22.789101 22.812786 31.536089 31.584031 41.579178 29.117497 22.049789 22.045039 15.957732 15.953925 15.953281 15.957162 15.958162 15.958350 15.952798 15.952412 15.953869 15.955650 15.955748 15.953816 15.953945 15.955872 15.957553 15.955211 15.951700 15.954846 15.959080 15.955662 15.957500 15.954140 15.958646 15.957676 15.957682 2.386600 1.795243 1.812282 1.518235 1.551329 1.631388 1.349454 1.385793 1.621281 1.575860 1.590089 1.615409 1.417999 1.690257 1.524808 1.552139 1.478132 1.529570 1.497481 1.416747 1.436120 1.538289 1.259176 1.376463 1.399980 1.199114 1.358602 1.250401 1.107228 1.128452 1.403674 1.210086 1.138481 1.202985 1.174784 1.158725 1.377925 1.143056 1.372794 1.118895 1.239196 1.371539 1.210909 1.045572 1.227150 1.144392 1.353951 1.405423 1.166637 1.153814 1.183359 0.991151 1.181024 1.427292 1.254951 1.446638 1.330336 1.197623 1.366857 1.222524 1.230424 1.392921 1.335316 1.093534 1.133062 1.912774 1.366260 1.150146 1.132380 1.243578 2.145138 1.825148 1.428360 1.747320 1.519348 1.415864 1.380805 1.538885 1.542762 1.633445 1.174904 1.501998 1.082713 1.206231 1.161463 1.148192 1.095250 1.229888 1.246174 1.416463 1.532004 1.250469 1.386946 1.498131 1.168179 1.196120 1.203170 1.242741 1.148047 1.228500 1.341042 1.381353 1.435085 1.336987 1.163273 1.280407 1.267509 1.180818 1.240333 1.076786 1.236058 1.187993 1.161215 1.328812 1.265022 1.313351 1.222933 1.170972 1.296648 1.559942 1.455638 1.542084 1.332254 1.411719 1.154952 1.481569 1.514712 1.448503 1.376852 1.519212 1.442101 1.332385 1.579868 1.527223 1.443296 1.409832 1.290652 1.444659 1.310386 1.408766 1.418766 1.408686 1.502111 1.781582 1.416079 1.716218 1.355140 1.859764 1.749262 1.599847 1.432325 1.687312 1.647113 1.631368 1.554195 1.744624 1.808299 1.691045 1.486306 1.640601 1.946559 1.864066 1.753599 1.735179 1.748285 1.716637 1.896179 1.702113 1.950794 1.577284 1.736209 1.823852 1.897214 1.957887 1.793301 1.848903 2.000608 2.186178 2.023499 2.011993 2.162627 1.830921 2.045710 2.164074 2.293406 2.257156 2.011639 1.893332 2.144402 2.082140 1.801515 2.043552 1.917504 1.909616 1.735461 2.213289 2.041395 2.297255 2.119142 2.223370 2.082834 2.367066 2.116839 2.173750 2.037313 1.952502 3.050272 2.558388 2.183864 2.380720 2.845545 2.203242 2.120484 2.658495 2.320886 2.470866 2.120325 2.771409 2.177304 2.268068 2.500601 2.306802 2.434877 2.582283 2.840538 2.638875 2.583910 2.723715 2.680729 2.783754 2.941884 2.780980 2.885120 2.986695 2.907991 2.896406 2.959447 2.897633 2.878006 2.900699 2.857770 2.896879 2.817027 2.853803 2.642059 2.801020 2.629967 2.834316 2.893031 3.071955 2.676542 2.656484 2.714787 2.575390 2.770502 2.707242 2.813413 2.678622 2.684543 2.773110 2.686662 2.722022 2.861691 2.725889 2.628784 2.758260 2.742434 2.714765 2.738642 2.941446 2.880838 2.857482 2.673537 2.894389 2.960391 2.859599 2.791461 2.890754 2.826981 3.063819 2.955605 2.882763 3.104751 2.949457 3.369822 3.590234 3.843571 5.021371 57.410696 57.407600 57.407885 57.410911 57.416106 57.414010 57.401043 57.404382 57.400743 57.406550 57.407745 57.406103 57.402482 57.389293 57.389916 57.381764 57.377045 57.388998 57.397592 57.397311 57.406430 57.394153 57.388923 57.381741 57.387020 80.070862 80.068461 105.844484 1.148913539567D+03 PT18871.800S 2018-03-14T01:34:22.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13230 0.85947 0.94060 0.91979 1.09703 1.34762 1.01070 0.33812 0.53249 0.28281 1.15952 0.83072 0.83545 0.80989 0.90441 1.17321 0.89921 0.08026 0.37081 0.05501 1.15972 0.83028 0.88342 0.76196 1.13320 0.86805 0.93437 0.25798 0.23392 -0.04292 1.17434 0.81409 0.73090 0.65760 0.79594 0.88628 0.95106 0.05113 0.12098 0.26875 1.17436 0.81414 0.73085 0.64176 0.91637 0.87752 0.82783 0.18147 0.16231 0.04387 1.17437 0.81408 0.73329 0.64336 0.88174 0.91956 0.81413 0.07215 0.19214 0.06282 1.17440 0.81387 0.73949 0.63295 0.93218 0.91501 0.71726 0.17732 0.12622 -0.00525 1.17429 0.81418 0.72480 0.62526 0.90912 0.87798 0.87621 0.19042 0.09436 0.11142 1.17429 0.81419 0.72704 0.59753 0.86882 0.90968 0.88365 0.06526 0.19846 0.13208 1.17435 0.81373 0.75648 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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0.24939 0.51300 0.28371 0.51727 0.27537 0.51269 0.30058 0.51612 0.26629 0.51789 0.27218 0.51187 0.29234 0.51618 0.29104 0.51512 0.29394 0.51177 0.28543 0.51440 0.24704 0.51370 0.29760 0.51369 0.28881 0.51363 0.29274 0.51048 0.21048 0.46056 0.17655 0.51082 0.28541 0.51085 0.26717 0.51052 0.28037 0.51081 0.28007 0.51111 0.26989 0.51060 0.27536 0.51814 0.25978 0.51271 0.22507 0.51616 0.25760 0.51560 0.25360 0.51849 0.25370 0.51077 0.20861 0.51644 0.25947 0.51633 0.25917 0.51610 0.25701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.481723 -0.182966 -0.058403 -0.453302 -0.374182 -0.331236 -0.193382 -0.367483 -0.359087 0.414000 -0.353396 -0.342385 0.237872 -0.464966 -0.105952 0.031001 -0.687598 -0.692224 -0.391783 -0.329829 0.334077 -0.275191 -0.233487 -0.374931 -0.371913 -0.252804 -0.232940 -0.240427 0.227874 0.236985 0.203292 0.207358 0.186731 0.217592 0.209932 0.195790 0.192783 0.190934 0.202798 0.238560 0.188697 0.197500 0.193630 0.279042 0.362892 0.203764 0.221985 0.209106 0.209118 0.219000 0.214036 0.222078 0.262222 0.226234 0.230800 0.227812 0.280616 0.224091 0.224498 0.226889 0.00000 1.70754310e+00 -1.07172592e+00 4.91539679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3401 -2.7241 1.2494 5.2743 -158.8255 -173.3213 -151.2027 -4.3023 3.3543 -3.0217 2.2910 -12.2048 9.9138 -4.3023 3.3543 -3.0217 55.8373 114.4332 -74.4459 49.0583 9.9985 -31.8241 -19.1501 43.0166 -34.5467 14.4382 -12186.5147 -1866.2109 -6116.9526 886.5181 -373.6250 869.4708 -113.8721 -507.0620 -317.7087 -2519.6934 -2953.8156 -1474.3276 -89.3816 -218.2908 252.2543 0 -1155.0188588 6.898E-9 1.489E-5 1.7032857,-9.0739667,7.370681,-3.1986872,2.4938058,-2.2465458 C01 [X(C25H32N2O1)] 1.7075431 -1.0717259 0.4915397 @ -0.000007473 0.000001824 0.000008602 -0.000062794 -0.000034479 -0.000020460 -0.000000949 0.000003336 0.000024475 0.000011410 0.000021593 -0.000015461 0.000037726 0.000018655 0.000082717 0.000009391 -0.000024428 0.000005591 -0.000015404 0.000038495 -0.000055710 0.000021307 -0.000020345 -0.000018162 -0.000019796 -0.000024096 0.000000851 -0.000010964 0.000005935 0.000048137 -0.000000717 0.000015914 -0.000016054 0.000020960 0.000015222 -0.000017474 0.000039500 -0.000005203 0.000011939 -0.000016590 -0.000007724 -0.000009380 -0.000029911 0.000001300 -0.000019001 0.000011014 -0.000020525 -0.000029120 0.000000667 -0.000008968 0.000001868 0.000002345 0.000010092 0.000009371 -0.000009719 0.000003244 -0.000022431 0.000000161 0.000001148 -0.000010742 0.000012338 0.000000217 0.000007378 -0.000020638 -0.000006322 0.000000909 0.000014198 -0.000006589 0.000004349 -0.000006998 -0.000001877 0.000006684 -0.000010501 -0.000000253 -0.000017993 -0.000003168 -0.000005408 0.000001766 0.000010940 -0.000004615 0.000004797 0.000002683 -0.000001543 0.000000777 0.000007987 -0.000015595 0.000000731 0.000010802 -0.000012348 -0.000002375 -0.000009798 0.000011289 -0.000013604 -0.000012563 0.000001660 -0.000008380 0.000003993 0.000014261 -0.000000624 -0.000000613 0.000002913 0.000012115 0.000000296 -0.000006541 0.000016352 -0.000002367 0.000010198 0.000000157 -0.000011892 -0.000013736 0.000003963 0.000003664 0.000013496 0.000009918 0.000000530 0.000011889 -0.000010201 -0.000003652 0.000009845 0.000013830 -0.000003714 0.000002503 0.000009329 0.000004115 0.000008233 0.000004053 0.000002564 -0.000001809 0.000001466 0.000000251 0.000008597 -0.000001990 0.000028674 0.000002739 -0.000010175 -0.000007836 0.000002354 0.000001892 -0.000003389 0.000000735 0.000000352 -0.000005502 0.000002385 0.000002868 -0.000000983 0.000005519 0.000002746 -0.000001696 0.000004671 0.000005193 0.000003278 0.000002699 0.000002504 0.000010421 -0.000007504 -0.000001954 0.000000207 -0.000004779 0.000000597 0.000000236 -0.000004079 -0.000004163 -0.000001939 -0.000002422 -0.000003611 0.000003781 0.000001036 0.000002551 0.000001123 -0.000004659 0.000000443 0.000000812 -0.000001261 0.000000459 0.000001692 -0.000002873 -0.000002262 0.000002500 -0.000004015 -0.000000404 344.2802999999997 AuxInfo=1/0/N:17,18,11,12,8,9,28,26,27,22,23,24,25,19,20,5,6,14,4,21,13,10,15,16,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:60ONN2CCCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s7;s8;s9;s10;s10;s3s13;s3s14;s11;s12;s13;s15;s16;s19;s20s22;s21;s21;s24;s25;s26s27;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s1;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272874 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C25H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2802999999997 0 1 AuxInfo=1/0/N:17,18,11,12,8,9,28,26,27,22,23,24,25,19,20,5,6,14,4,21,13,10,15,16,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:60ONN2CCCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s7;s8;s9;s10;s10;s3s13;s3s14;s11;s12;s13;s15;s16;s19;s20s22;s21;s21;s24;s25;s26s27;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s1;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27338.inp" -scrdir="/scratch/" chk=000272874-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 000272874 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000570 0.000090 0.052061 0.022329 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.707271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.6193089783 344 800 344 102 102 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 60 60 60 1.00e+00 60 T C25H32N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2802999999997 AuxInfo=1/0/N:17,18,11,12,8,9,28,26,27,22,23,24,25,19,20,5,6,14,4,21,13,10,15,16,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:60ONN2CCCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s4;s5;s6;s7;s8;s9;s10;s10;s3s13;s3s14;s11;s12;s13;s15;s16;s19;s20s22;s21;s21;s24;s25;s26s27;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s1;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1850609 0.0966672 0.0715302 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= 27028 NPrTT= 136144 LenC2= 21665 LenP2D= 64142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.18D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 325 325 325 325 325 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1154.53804449992 -1154.68864884673 -0.150604346816 -1154.98660281692 -0.297953970186 -1154.99966284039 -0.013060023473 -1155.01679264122 -0.017129800827 -1155.01865044362 -0.001857802401 -1155.01881175924 -0.000161315618 -1155.01883401540 -0.000022256158 -1155.01884026055 -0.000006245157 -1155.01880417047 0.000036090084 -1155.01885758153 -0.000053411061 -1155.01885451467 0.000003066858 -1155.01885798913 -0.000003474457 -1155.01885801385 -0.000000024721 -1155.01885801542 -0.000000001568 -1155.01885801556 -0.000000000140 -1155.01885801568 -0.000000000122 -1155.01885801560 0.000000000076 -1155.01885802 18 1.148913650893e+03 -7.660843098312e+03 2.868291280425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378382 IEndB= 378382 NGot= 402653184 MDV= 402410123 LenX= 402410123 LenY= 402291346 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 8.65D+02 1.53D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 1.95D+02 2.59D+00. 180 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 7.49D-01 6.67D-02. 180 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 2.14D-04 8.59D-04. 103 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.57D-08 1.44D-05. 15 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 5.20D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.98D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 843 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.532 -40.927 383.079 10.617 45.566 193.618 611.181 -81.337 722.277 38.995 135.953 333.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10216.900S 2018-03-14T02:19:07.000+01:00 -18.74156 -14.01390 -13.98625 -9.95384 -9.94215 -9.93762 -9.93366 -9.93110 -9.93057 -9.92365 -9.92114 -9.91214 -9.91144 -9.90991 -9.90937 -9.90350 -9.90175 -9.90165 -9.90098 -9.90061 -9.90054 -9.89955 -9.89900 -9.89889 -9.89277 -9.89209 -9.88696 -9.88302 -0.92179 -0.86054 -0.84769 -0.77750 -0.76491 -0.74119 -0.72761 -0.71670 -0.69905 -0.67532 -0.67167 -0.66519 -0.66336 -0.65739 -0.63172 -0.59383 -0.57856 -0.57494 -0.56543 -0.53987 -0.53610 -0.53069 -0.52743 -0.51130 -0.50674 -0.47492 -0.46997 -0.45923 -0.44960 -0.43742 -0.43337 -0.42694 -0.41602 -0.41289 -0.40342 -0.40171 -0.39895 -0.38728 -0.38542 -0.38326 -0.38047 -0.37549 -0.37135 -0.36785 -0.36417 -0.36246 -0.35572 -0.35119 -0.34634 -0.33755 -0.32855 -0.32660 -0.32211 -0.31597 -0.31157 -0.30831 -0.30026 -0.29873 -0.29797 -0.29712 -0.29217 -0.29083 -0.28946 -0.28733 -0.28335 -0.27397 -0.26302 -0.24354 -0.21967 -0.21141 -0.21079 -0.19815 -0.19715 -0.18870 -0.08504 -0.05751 -0.03032 -0.02131 -0.00714 0.04563 0.05317 0.05537 0.07192 0.07497 0.08645 0.08876 0.09432 0.09965 0.10142 0.10654 0.10958 0.11283 0.11915 0.12008 0.12330 0.13211 0.13414 0.13552 0.13814 0.14168 0.14349 0.14519 0.14762 0.14944 0.15603 0.16162 0.16445 0.16564 0.17068 0.17605 0.17767 0.18021 0.18267 0.18349 0.18879 0.19044 0.19732 0.20270 0.20842 0.20882 0.21143 0.21415 0.21843 0.22015 0.22365 0.22859 0.22975 0.23328 0.23618 0.23734 0.24447 0.25146 0.25684 0.26250 0.26780 0.27023 0.27170 0.27618 0.27840 0.28034 0.28634 0.28702 0.29300 0.29578 0.30125 0.30502 0.30829 0.31138 0.31624 0.32080 0.32351 0.33056 0.33270 0.33421 0.34091 0.34554 0.34634 0.34992 0.35014 0.35773 0.36337 0.36473 0.36914 0.37112 0.37592 0.37997 0.38268 0.38694 0.39055 0.39099 0.39788 0.40469 0.40766 0.41117 0.41360 0.41667 0.42145 0.42444 0.42735 0.43050 0.43974 0.44040 0.44369 0.45552 0.45967 0.46699 0.47080 0.47571 0.48103 0.48610 0.49062 0.49690 0.50769 0.51218 0.52875 0.53460 0.54346 0.55479 0.56182 0.57586 0.58147 0.58866 0.59344 0.60287 0.60788 0.62001 0.62229 0.63312 0.63536 0.65709 0.66119 0.66486 0.67071 0.69486 0.70443 0.70749 0.71219 0.72896 0.75570 0.77649 0.78387 0.80177 0.81956 0.83499 0.84776 0.85682 0.86423 0.87771 0.89519 0.90406 0.91128 0.91864 0.93070 0.94080 0.95225 0.95441 0.95979 0.96458 0.97307 0.98298 0.99372 1.00290 1.00619 1.01080 1.02205 1.02799 1.03350 1.03809 1.04665 1.06088 1.06969 1.07456 1.08338 1.08919 1.09376 1.10373 1.11399 1.12188 1.13446 1.14452 1.14796 1.16319 1.16788 1.17897 1.18291 1.19383 1.20023 1.21888 1.22857 1.24629 1.25029 1.26797 1.28163 1.29285 1.31995 1.32316 1.33052 1.34035 1.36215 1.41713 1.44397 1.47674 1.48830 1.49336 1.51194 1.52977 1.58291 1.79501 22.29275 22.42471 22.48224 22.49977 22.51366 22.54734 22.56514 22.56689 22.57503 22.59879 22.60789 22.61933 22.63071 22.64276 22.65462 22.66576 22.67138 22.68081 22.68873 22.69751 22.71315 22.74223 22.77836 22.78910 22.81279 31.53612 31.58403 41.57919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.481674 -0.182834 -0.058238 -0.453164 -0.374072 -0.331329 -0.193570 -0.367735 -0.359184 0.413834 -0.353171 -0.342218 0.237877 -0.464729 -0.106105 0.030916 -0.687640 -0.692328 -0.391593 -0.329813 0.333991 -0.275169 -0.233512 -0.375004 -0.371840 -0.252738 -0.232973 -0.240453 0.227797 0.236978 0.203254 0.207306 0.186735 0.217630 0.209960 0.195846 0.192829 0.190968 0.202806 0.238529 0.188675 0.197480 0.193601 0.278966 0.362877 0.203760 0.221983 0.209109 0.209144 0.219013 0.214062 0.222013 0.262214 0.226220 0.230818 0.227844 0.280552 0.224064 0.224517 0.226917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.118797 -0.182834 -0.058238 0.011612 0.036488 0.073036 0.016389 0.020940 0.034590 0.413834 0.074032 0.048863 0.237877 -0.185763 -0.106105 0.030916 -0.052788 -0.050109 -0.169580 -0.067599 0.333991 -0.048949 -0.002694 -0.147160 -0.091288 -0.028674 -0.008456 -0.013536 0.00000 1.89985473e+00 -1.19897998e-01 -8.26282394e-01 3.59532391e+02 -4.09268769e+01 3.83078882e+02 1.06165943e+01 4.55659901e+01 1.93617548e+02 -15.9184 -6.0519 -0.0006 0.0004 0.0007 2.7749 7.2520 13.2675 15.4216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9687 13.0077 15.0185 21.3540 23.7852 41.1839 49.6519 51.4071 66.5548 78.6219 92.6612 104.0946 124.2582 134.3752 142.4164 171.1990 180.9187 184.2718 221.7109 223.2218 225.9734 244.7501 273.4947 278.8012 285.9245 296.2381 307.9991 337.0505 354.2932 375.9385 402.3580 423.3785 443.7714 465.0649 471.3031 478.7794 516.0582 533.7800 546.9918 563.2329 594.8498 610.8852 617.5791 635.6653 673.4860 686.5826 697.9568 728.7484 734.1682 755.0741 767.7191 773.2563 782.1232 787.0818 797.3111 806.8821 822.7031 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