Gaussian 09 GINC-KIMIK2132 CBGUSER 000037676 EM64L-G09RevD.01 6-May-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 316.2701999999998 0 1 AuxInfo=1/0/N:16,7,26,19,24,25,22,23,17,18,10,20,21,12,15,13,14,11,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(12,13)(16,17)/CRV:3.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3/rA:58NNCCC3C3CCC3CCC3CCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s8;s2s10;s5;s2;s2;s6;s7;s13;s14;s17s18;s9;s9;s12;s15s22;s20;s21;s24s25;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14116.inp" -scrdir="/scratch/" chk=000037676.chk nprocshared=8 mem=31GB #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 000037676 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 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 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 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 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 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 4 6 8 11 13 14 4 5 7 9 27 28 6 12 15 16 29 30 10 31 32 20 21 11 33 34 35 36 22 37 17 38 39 18 40 41 23 42 43 44 45 19 46 47 19 48 49 50 51 24 52 25 53 23 54 55 26 56 26 57 58 1.4623 1.3837 1.4404 1.4626 1.4696 1.4696 1.5739 1.5199 1.5432 1.5361 1.0945 1.0996 1.402 1.3894 1.3876 1.5165 1.0991 1.096 1.5274 1.0952 1.0977 1.3914 1.3915 1.5314 1.0945 1.0991 1.0981 1.0968 1.3939 1.0846 1.5296 1.0969 1.098 1.5294 1.0979 1.0935 1.3981 1.084 1.0934 1.0936 1.0957 1.5243 1.0975 1.0958 1.5246 1.0959 1.0975 1.0955 1.0969 1.395 1.0839 1.3948 1.0845 1.401 1.0864 1.0868 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 A113 A114 4 4 6 11 11 13 4 4 4 5 5 7 1 1 1 3 3 27 3 3 6 1 1 5 3 3 3 16 16 29 1 1 1 10 10 31 3 3 20 8 8 8 11 11 33 2 2 2 10 10 35 5 5 22 2 2 2 17 17 38 2 2 2 18 18 40 6 6 23 7 7 7 43 43 44 13 13 13 19 19 46 14 14 14 19 19 48 17 17 17 18 18 50 9 9 24 9 9 25 12 12 23 15 15 22 20 20 26 21 21 26 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 8 8 13 14 14 5 7 9 7 9 9 3 27 28 27 28 28 6 12 12 5 15 15 16 29 30 29 30 30 10 31 32 31 32 32 20 21 21 11 33 34 33 34 34 10 35 36 35 36 36 22 37 37 17 38 39 38 39 39 18 40 41 40 41 41 23 42 42 43 44 45 44 45 45 19 46 47 46 47 47 19 48 49 48 49 49 18 50 51 50 51 51 24 52 52 25 53 53 23 54 54 22 55 55 26 56 56 26 57 57 25 58 58 108.0698 122.6331 124.7049 110.472 110.4715 111.189 100.2988 108.1801 111.9341 109.4041 111.4085 114.6307 107.1157 112.8751 105.8383 115.8666 109.8567 104.8312 110.0351 128.3401 121.6199 111.917 128.2948 119.7788 111.4008 110.2746 112.2497 108.3739 109.3676 104.9126 112.5431 112.4594 108.8417 110.0169 107.9033 104.6697 119.758 119.7517 120.4903 114.4039 110.2626 107.8499 112.4454 106.757 104.4631 111.942 110.765 109.8303 108.6671 109.0574 106.4085 118.4149 121.3902 120.1948 111.1497 109.7676 110.8834 108.0584 109.565 107.2984 111.1485 111.0196 111.8969 109.6888 105.2567 107.614 119.1053 122.1594 118.7351 112.6471 112.6871 109.3577 108.1005 106.8663 106.8622 111.3215 109.5328 109.7493 109.4601 109.7269 106.9486 111.332 109.7987 109.5732 109.6565 109.4148 106.9639 110.4588 110.1023 109.5016 110.0934 109.4946 107.1256 119.7625 123.4237 116.7591 119.7504 122.3874 117.8515 120.4004 119.8808 119.7186 120.6795 119.6968 119.6234 119.9894 120.0428 119.9647 120.0029 120.0237 119.9726 120.0045 119.9952 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 5 5 5 7 7 7 9 9 9 4 4 7 7 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 7 7 3 3 12 12 3 3 6 6 1 1 5 5 3 3 3 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 3 3 21 21 3 3 20 20 8 8 8 33 33 33 34 34 34 5 5 37 37 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 6 6 42 42 13 13 13 46 46 46 47 47 47 14 14 14 48 48 48 49 49 49 9 9 52 52 9 9 53 53 12 12 54 54 20 20 56 56 21 21 57 57 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 3 27 28 3 27 28 5 15 5 15 10 31 32 10 31 32 10 35 36 10 35 36 17 38 39 17 38 39 18 40 41 18 40 41 1 27 28 1 27 28 1 27 28 6 12 6 12 6 12 16 29 30 16 29 30 16 29 30 20 21 20 21 20 21 1 15 1 15 22 37 22 37 23 42 23 42 43 44 45 43 44 45 43 44 45 11 33 34 11 33 34 11 33 34 24 52 24 52 25 53 25 53 2 35 36 2 35 36 2 35 36 23 54 23 54 19 46 47 19 46 47 19 46 47 19 48 49 19 48 49 19 48 49 22 55 22 55 18 50 51 18 50 51 18 50 51 17 50 51 17 50 51 17 50 51 26 56 26 56 26 57 26 57 15 55 15 55 25 58 25 58 24 58 24 58 16.1038 144.814 -101.0768 173.0403 -58.2496 55.8597 -10.6654 170.4731 -167.0056 14.1328 90.5359 -144.5305 -29.0242 -116.4021 8.5315 124.0379 -177.182 61.3661 -55.8847 59.3694 -62.0826 -179.3333 178.0002 58.5135 -59.8652 -58.9677 -178.4543 63.1669 -178.0086 59.6042 -60.6492 58.959 -63.4282 176.3184 -14.7829 -141.7482 99.7259 -129.3075 103.7273 -14.7987 103.4537 -23.5116 -142.0375 8.8822 -171.9224 122.4739 -58.3308 -109.7401 69.4552 -64.328 56.0496 172.6355 -172.6997 -52.3221 64.2638 61.3398 -178.2826 -61.6967 -21.4022 158.6161 89.9989 -89.9828 -145.0885 34.9298 0.4703 179.4409 -178.7886 0.182 -179.4602 0.5806 -0.348 179.6928 178.8995 -1.2355 0.1164 179.9813 -62.5224 60.1131 178.8053 175.9877 -61.3768 57.3154 62.1472 -175.2174 -56.5251 58.5678 -173.523 -60.0336 -67.692 60.2172 173.7065 178.6714 -53.4194 60.07 -179.9749 -2.7561 0.0067 177.2254 179.9835 1.1955 0.0019 -178.7861 60.5657 -176.7815 -61.1765 -66.2252 56.4276 172.0326 179.7837 -57.5635 58.0415 0.2188 -179.8856 -179.8214 0.0741 55.8166 -65.3773 177.4926 176.3179 55.1239 -62.0062 -67.0799 171.7262 54.5961 -55.7992 -177.4269 65.3719 67.3551 -54.2726 -171.4739 -177.1308 61.2415 -55.9597 -0.242 179.9266 179.8883 0.057 -52.321 -174.1245 68.3417 68.9154 -52.8881 -170.4219 -174.01 64.1865 -53.3472 52.3194 174.1281 -68.3476 174.0297 -64.1615 53.3628 -68.9442 52.8646 170.3889 -0.0081 179.3524 -177.4085 1.9519 -0.0091 -179.6923 178.8333 -0.8498 0.0732 179.9047 -179.8226 0.0089 0.0009 179.7911 -179.36 0.4302 0.0077 -179.7825 179.691 -0.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21134 LenP2D= 64779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.90D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00306 0.00401 0.00516 0.00564 0.00623 0.00632 0.00741 0.00907 0.01055 0.01110 0.01381 0.01497 0.01611 0.01660 0.01875 0.02091 0.02119 0.02124 0.02132 0.02154 0.02156 0.02159 0.02163 0.02167 0.02187 0.02201 0.02205 0.02227 0.02264 0.02303 0.02449 0.03188 0.03564 0.03897 0.04062 0.04172 0.04235 0.04372 0.04479 0.04550 0.04812 0.04837 0.04975 0.05060 0.05165 0.05515 0.05551 0.05598 0.05660 0.05686 0.05776 0.05842 0.05948 0.06142 0.06774 0.07937 0.08031 0.08047 0.08328 0.08436 0.08614 0.08751 0.08858 0.09114 0.09201 0.09325 0.09532 0.09616 0.09669 0.11992 0.12291 0.12439 0.12659 0.12899 0.13013 0.13195 0.14951 0.15502 0.15902 0.15987 0.15998 0.16000 0.16000 0.16001 0.16006 0.16044 0.16106 0.16121 0.16152 0.16186 0.18502 0.18774 0.21056 0.21466 0.21880 0.21988 0.22009 0.22080 0.22444 0.22628 0.23421 0.23930 0.24435 0.25039 0.25594 0.27288 0.27872 0.28134 0.28932 0.29037 0.29171 0.29357 0.29597 0.30164 0.30678 0.31631 0.32872 0.33472 0.33770 0.33798 0.33811 0.33852 0.33921 0.33957 0.33972 0.34008 0.34037 0.34049 0.34102 0.34143 0.34150 0.34182 0.34191 0.34232 0.34260 0.34309 0.34334 0.34432 0.34479 0.34534 0.35069 0.35127 0.35203 0.35243 0.35263 0.35272 0.35405 0.35431 0.35517 0.35688 0.35817 0.36059 0.39071 0.39884 0.41739 0.42412 0.42732 0.42808 0.44536 0.45499 0.45988 0.46335 0.46520 0.46932 0.47132 0.47616 0.50275 RFO step: Lambda=-1.49205556D-08. 1 2 0.00070136 0.00000018 0.00000009 0.00000002 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 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 A111 A112 A113 A114 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.80685 2.65755 2.77450 2.80948 2.81272 2.80875 2.97685 2.92334 2.94316 2.92996 2.08770 2.10514 2.69165 2.64715 2.67454 2.91972 2.09207 2.09186 2.92503 2.08763 2.10050 2.68683 2.68233 2.91856 2.09402 2.09439 2.11701 2.09183 2.68663 2.07267 2.91380 2.08925 2.12196 2.91558 2.12325 2.08793 2.67788 2.07078 2.08634 2.08999 2.08895 2.92125 2.09376 2.09197 2.92026 2.09243 2.09284 2.09094 2.09756 2.66657 2.07137 2.67104 2.06929 2.67441 2.06954 2.07264 2.67218 2.07177 2.66898 2.07168 2.07075 1.90789 2.09420 2.17200 1.95083 1.96689 1.93693 1.76515 1.92292 1.95426 1.94524 1.88621 1.97859 1.84780 1.94672 1.91169 1.95925 1.91854 1.87989 1.91480 2.26396 2.10355 1.92865 2.24504 2.10933 2.00138 1.87219 1.91549 1.91195 1.91476 1.84082 1.97781 1.90395 1.90317 1.88876 1.91003 1.87751 2.09526 2.13115 2.05471 1.96085 1.89914 1.91485 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0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00005 0.00000 0.00010 -0.00016 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00005 0.00000 -0.00003 -0.00009 -0.00003 0.00007 -0.00011 0.00011 0.00005 0.00001 -0.00003 0.00001 -0.00015 0.00014 0.00000 0.00008 -0.00005 -0.00001 0.00001 0.00002 -0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00007 -0.00003 0.00004 -0.00003 0.00002 -0.00006 0.00004 -0.00002 0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00006 -0.00005 -0.00007 0.00007 0.00007 0.00006 0.00013 0.00020 0.00003 0.00009 -0.00080 -0.00102 -0.00093 -0.00067 -0.00089 -0.00080 0.00011 0.00003 0.00005 0.00009 0.00001 0.00003 0.00003 0.00003 0.00002 0.00005 0.00006 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00016 -0.00017 -0.00017 -0.00022 -0.00023 -0.00023 0.00011 0.00002 0.00020 0.00012 0.00017 0.00009 -0.00007 -0.00010 -0.00009 -0.00014 -0.00017 -0.00016 -0.00001 -0.00004 -0.00003 0.00012 0.00036 0.00003 0.00026 0.00004 0.00028 -0.00016 -0.00022 -0.00008 -0.00014 0.00018 0.00016 0.00009 0.00007 0.00004 -0.00003 0.00011 0.00004 -0.00059 -0.00058 -0.00060 -0.00061 -0.00061 -0.00063 -0.00055 -0.00054 -0.00056 0.00036 0.00046 0.00053 0.00053 0.00063 0.00070 0.00047 0.00057 0.00064 0.00014 0.00012 -0.00008 -0.00011 -0.00014 -0.00013 0.00009 0.00010 -0.00043 -0.00036 -0.00037 -0.00056 -0.00049 -0.00050 -0.00057 -0.00050 -0.00051 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00004 0.00006 0.00005 -0.00012 -0.00017 -0.00022 -0.00012 -0.00018 -0.00022 -0.00013 -0.00019 -0.00023 -0.00003 0.00004 0.00005 0.00012 -0.00016 -0.00022 -0.00024 -0.00015 -0.00021 -0.00023 -0.00014 -0.00020 -0.00022 0.00020 0.00025 0.00028 0.00027 0.00032 0.00035 0.00030 0.00035 0.00038 0.00002 0.00003 0.00005 0.00005 -0.00003 -0.00005 -0.00004 -0.00006 -0.00002 -0.00009 -0.00001 -0.00008 0.00003 -0.00006 0.00003 -0.00006 -0.00003 0.00006 -0.00002 0.00008 2.80679 2.65752 2.77447 2.80946 2.81273 2.80875 2.97684 2.92334 2.94308 2.93009 2.08769 2.10515 2.69168 2.64713 2.67452 2.91970 2.09206 2.09186 2.92505 2.08761 2.10050 2.68681 2.68233 2.91858 2.09400 2.09440 2.11702 2.09183 2.68662 2.07267 2.91379 2.08925 2.12195 2.91559 2.12325 2.08793 2.67788 2.07078 2.08633 2.08999 2.08895 2.92125 2.09376 2.09197 2.92028 2.09241 2.09285 2.09093 2.09757 2.66658 2.07136 2.67102 2.06928 2.67440 2.06954 2.07263 2.67215 2.07177 2.66899 2.07168 2.07075 1.90791 2.09418 2.17206 1.95079 1.96692 1.93696 1.76514 1.92297 1.95426 1.94534 1.88605 1.97860 1.84781 1.94672 1.91167 1.95924 1.91856 1.87988 1.91478 2.26399 2.10354 1.92866 2.24505 2.10932 2.00138 1.87224 1.91552 1.91189 1.91476 1.84079 1.97772 1.90392 1.90325 1.88865 1.91014 1.87757 2.09527 2.13112 2.05472 1.96071 1.89927 1.91484 1.93319 1.89467 1.85837 1.97769 1.94341 1.87721 1.90927 1.88304 1.86878 2.08308 2.10411 2.09598 1.94032 1.88689 1.93758 1.92152 1.90141 1.87505 1.94360 1.92925 1.90159 1.90400 1.91419 1.86973 2.05930 2.11106 2.11272 1.94766 1.94257 1.93209 1.87809 1.88557 1.87497 1.93460 1.89894 1.90877 1.91062 1.93262 1.87709 1.93360 1.90803 1.89922 1.93234 1.91150 1.87802 1.91932 1.93072 1.90689 1.93077 1.90798 1.86724 2.11644 2.08236 2.08409 2.11524 2.09752 2.07042 2.09033 2.09629 2.09653 2.12066 2.07651 2.08601 2.10015 2.08912 2.09389 2.10112 2.08756 2.09451 2.07863 2.10258 2.10197 0.31861 2.45456 -1.74918 2.99631 -1.15092 0.92853 -0.19114 2.96977 -2.84349 0.31742 1.64931 -2.52878 -0.48277 -2.02985 0.07525 2.12126 -2.79995 1.32209 -0.72029 1.28764 -0.87351 -2.91588 3.04290 0.93189 -1.12063 -1.02832 -3.13934 1.09133 -3.05283 1.11089 -0.93922 1.02731 -1.09216 3.14091 -0.30668 -2.43462 1.75653 -2.36630 1.78895 -0.30308 1.69773 -0.43021 -2.52224 0.20587 -2.98141 2.24917 -0.93810 -1.84886 1.24705 -1.09073 1.03669 3.02821 -3.03574 -0.90832 1.08320 1.11481 -3.04095 -1.04943 -0.59358 2.61884 1.33544 -1.73532 -2.78246 0.42996 -0.02201 3.10200 -3.12281 0.00120 -3.10544 0.02991 -0.01378 3.12158 3.13045 0.00398 0.00993 -3.11654 -1.05054 1.04787 3.13189 3.12696 -1.05781 1.02620 1.11411 -3.07066 -0.98665 1.16019 -2.97583 -0.94897 -0.95354 1.19363 -3.06270 -2.99477 -0.84760 1.17926 -3.08509 0.03019 -0.01127 3.10401 3.08367 -0.05934 0.01134 -3.13168 1.08355 -3.01994 -0.99277 -1.04445 1.13525 -3.12076 -3.07891 -0.89922 1.12796 0.01503 -3.13546 -3.12036 0.01234 0.98971 -1.11208 3.12538 3.08026 0.97847 -1.06726 -1.15094 3.03045 0.98472 -0.98612 -3.12027 1.11632 1.14799 -0.98617 -3.03275 -3.09234 1.05669 -0.98990 -0.00862 3.13795 3.11784 -0.01878 -0.93990 -3.07778 1.15426 1.15493 -0.98295 -3.03409 -3.06162 1.08368 -0.96746 0.93649 3.07434 -1.15701 3.05640 -1.08894 0.96290 -1.15864 0.97922 3.03105 0.00347 3.13828 -3.11179 0.02302 -0.00362 3.13686 3.13937 -0.00333 -0.00378 3.13281 -3.13648 0.00011 0.00458 -3.14076 -3.13022 0.00763 -0.00450 3.14083 3.13821 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002933 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.750461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 4 6 8 11 13 14 4 5 7 9 27 28 6 12 15 16 29 30 10 31 32 20 21 11 33 34 35 36 22 37 17 38 39 18 40 41 23 42 43 44 45 19 46 47 19 48 49 50 51 24 52 25 53 23 54 55 26 56 26 57 58 1.4853 1.4063 1.4682 1.4867 1.4884 1.4863 1.5753 1.547 1.5575 1.5505 1.1048 1.114 1.4244 1.4008 1.4153 1.545 1.1071 1.107 1.5479 1.1047 1.1115 1.4218 1.4194 1.5444 1.1081 1.1083 1.1203 1.1069 1.4217 1.0968 1.5419 1.1056 1.1229 1.5429 1.1236 1.1049 1.4171 1.0958 1.104 1.106 1.1054 1.5459 1.108 1.107 1.5453 1.1073 1.1075 1.1065 1.11 1.4111 1.0961 1.4135 1.095 1.4152 1.0952 1.0968 1.4141 1.0963 1.4124 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 A113 A114 4 4 6 11 11 13 4 4 4 5 5 7 1 1 1 3 3 27 3 3 6 1 1 5 3 3 3 16 16 29 1 1 1 10 10 31 3 3 20 8 8 8 11 11 33 2 2 2 10 10 35 5 5 22 2 2 2 17 17 38 2 2 2 18 18 40 6 6 23 7 7 7 43 43 44 13 13 13 19 19 46 14 14 14 19 19 48 17 17 17 18 18 50 9 9 24 9 9 25 12 12 23 15 15 22 20 20 26 21 21 26 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 8 8 13 14 14 5 7 9 7 9 9 3 27 28 27 28 28 6 12 12 5 15 15 16 29 30 29 30 30 10 31 32 31 32 32 20 21 21 11 33 34 33 34 34 10 35 36 35 36 36 22 37 37 17 38 39 38 39 39 18 40 41 40 41 41 23 42 42 43 44 45 44 45 45 19 46 47 46 47 47 19 48 49 48 49 49 18 50 51 50 51 51 24 52 52 25 53 53 23 54 54 22 55 55 26 56 56 26 57 57 25 58 58 109.3138 119.9887 124.4466 111.7744 112.6945 110.978 101.1355 110.1753 111.9706 111.4543 108.0718 113.3647 105.8709 111.5387 109.5319 112.2567 109.9244 107.7096 109.7102 129.7152 120.5246 110.5038 128.6314 120.8558 114.6709 107.2685 109.7494 109.5465 109.7079 105.4714 113.3203 109.0885 109.0439 108.2178 109.4368 107.5736 120.0498 122.1058 117.7262 112.3487 108.8126 109.7128 110.7587 108.5597 106.4769 113.3126 111.3483 107.5584 109.3903 107.8921 107.0741 119.3512 120.5552 120.0927 111.172 108.1128 111.0156 110.094 108.9424 107.4308 111.3615 110.5373 108.9527 109.0917 109.6732 107.1285 117.9884 120.9539 121.0518 111.5901 111.301 110.7001 107.6077 108.0361 107.4287 110.846 108.7996 109.3652 109.4711 110.7296 107.5494 110.7904 109.3182 108.8193 110.7127 109.5226 107.6015 109.9724 110.6197 109.258 110.6216 109.3207 106.9847 121.2633 119.3098 119.41 121.1952 120.1786 118.6262 119.767 120.1099 120.1211 121.5056 118.9741 119.5198 120.3298 119.699 119.97 120.385 119.6066 120.0083 119.0969 120.4669 120.4359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 5 5 5 7 7 7 9 9 9 4 4 7 7 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 7 7 3 3 12 12 3 3 6 6 1 1 5 5 3 3 3 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 3 3 21 21 3 3 20 20 8 8 8 33 33 33 34 34 34 5 5 37 37 2 2 2 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 6 6 42 42 13 13 13 46 46 46 47 47 47 14 14 14 48 48 48 49 49 49 9 9 52 52 9 9 53 53 12 12 54 54 20 20 56 56 21 21 57 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 3 27 28 3 27 28 5 15 5 15 10 31 32 10 31 32 10 35 36 10 35 36 17 38 39 17 38 39 18 40 41 18 40 41 1 27 28 1 27 28 1 27 28 6 12 6 12 6 12 16 29 30 16 29 30 16 29 30 20 21 20 21 20 21 1 15 1 15 22 37 22 37 23 42 23 42 43 44 45 43 44 45 43 44 45 11 33 34 11 33 34 11 33 34 24 52 24 52 25 53 25 53 2 35 36 2 35 36 2 35 36 23 54 23 54 19 46 47 19 46 47 19 46 47 19 48 49 19 48 49 19 48 49 22 55 22 55 18 50 51 18 50 51 18 50 51 17 50 51 17 50 51 17 50 51 26 56 26 56 26 57 26 57 15 55 15 55 25 58 25 58 24 58 24 18.2586 140.6392 -100.2164 171.6723 -65.9471 53.1973 -10.9591 170.1439 -162.9215 18.1815 94.5444 -144.8297 -27.6069 -116.2637 4.3623 121.585 -160.4318 75.7486 -41.2724 73.7709 -50.0487 -167.0697 174.3438 53.3912 -64.2086 -58.9213 -179.8739 62.5263 -174.9132 63.6493 -53.814 58.8606 -62.577 179.9598 -17.5699 -139.4914 100.6442 -135.5698 102.5087 -17.3558 97.2855 -24.636 -144.5004 11.7894 -170.8234 128.8566 -53.7562 -105.9418 71.4454 -62.4905 59.4034 173.5087 -173.9272 -52.0333 62.072 63.8745 -174.2316 -60.1263 -34.0168 150.028 76.5134 -99.4417 -159.4257 24.6192 -1.2522 177.744 -178.9192 0.077 -177.9387 1.7049 -0.7944 178.8493 179.3592 0.2299 0.5627 -178.5666 -60.1578 60.0721 179.4783 179.1968 -60.5733 58.8329 63.8651 -175.905 -56.4988 66.4532 -170.5287 -54.4022 -54.6645 68.3537 -175.5199 -171.6147 -48.5965 67.5299 -176.7707 1.7232 -0.6411 177.8528 176.6895 -3.3927 0.6447 -179.4375 62.1076 -173.0091 -56.8599 -59.8102 65.0731 -178.7777 -176.376 -51.4927 64.6566 0.8613 -179.6475 -178.784 0.7072 56.705 -63.7197 179.0692 176.4865 56.0617 -61.1493 -65.9465 173.6287 56.4177 -56.4936 -178.7686 63.9731 65.7822 -56.4928 -173.7512 -177.1707 60.5543 -56.704 -0.4919 179.789 178.6365 -1.0826 -53.8433 -176.3315 66.1478 66.1816 -56.3067 -173.8274 -175.4096 62.1021 -55.4186 53.6453 176.1324 -66.3077 175.103 -62.4098 55.15 -66.4022 56.0849 173.6448 0.1974 179.8085 -178.295 1.3161 -0.2056 179.7312 179.8753 -0.1879 -0.2156 179.502 -179.7067 0.0109 0.2602 -179.949 -179.3498 0.441 -0.2564 179.9528 179.8071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2701999999998 AuxInfo=1/0/N:16,7,26,19,24,25,22,23,17,18,10,20,21,12,15,13,14,11,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(12,13)(16,17)/CRV:3.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3/rA:58NNCCC3C3CCC3CCC3CCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s8;s2s10;s5;s2;s2;s6;s7;s13;s14;s17s18;s9;s9;s12;s15s22;s20;s21;s24s25;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441410 0.1210042 0.1155931 -9.91417 -9.90541 -9.90506 -9.90458 -9.90280 -9.89563 -9.89523 -9.89393 -9.89255 -9.89179 -9.88801 -9.88673 -9.88153 -9.88098 -9.87988 -9.87945 -9.87882 -9.87852 -9.87127 -9.87072 -9.87036 -0.87757 -0.84593 -0.78591 -0.76152 -0.73856 -0.72564 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 0.8972 -1.5323 1.5791 2.3762 -144.5210 -155.9867 -152.8826 -3.8613 3.6877 0.2616 6.6091 -4.8566 -1.7525 -3.8613 3.6877 0.2616 -30.3043 -20.8904 -4.0259 -13.7164 17.4039 -30.8736 -8.4587 6.6610 -24.1256 -10.5840 -9655.1048 -2497.1827 -1986.8135 -16.3131 226.2315 95.6954 8.3247 63.8970 -3.8068 -2025.4833 -1921.7175 -704.9363 44.0959 50.3769 26.5538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:16,7,26,19,24,25,22,23,17,18,10,20,21,12,15,13,14,11,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(12,13)(16,17)/CRV:3.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3/rA:58NNCCC3C3CCC3CCC3CCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s8;s2s10;s5;s2;s2;s6;s7;s13;s14;s17s18;s9;s9;s12;s15s22;s20;s21;s24s25;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466926 0.1136777 0.1096074 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= 309 310 310 310 310 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20951 LenP2D= 63963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 310 310 310 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1041.27887566739 -1041.44516997093 -0.166294303542 -1041.76523983258 -0.320069861655 -1041.76323773975 0.002002092838 -1041.77998992322 -0.016752183474 -1041.78168459381 -0.001694670588 -1041.78176386888 -0.000079275072 -1041.78177430496 -0.000010436084 -1041.78161266918 0.000161635786 -1041.78161279079 -0.000000121614 -1041.78161337436 -0.000000583569 -1041.78161373337 -0.000000359006 -1041.78161376827 -0.000000034903 -1041.78161376926 -0.000000000993 -1041.78161376953 -0.000000000269 -1041.78161376956 -0.000000000025 -1041.78161377 16 1.037798639031e+03 -7.219547501612e+03 2.739953184935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539605. IVT= 338130 IEndB= 338130 NGot= 4160749568 MDV= 2774373864 LenX= 2774373864 LenY= 2774268447 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52994475e-01 -6.02860558e-01 6.21258615e-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 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 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 0.000064595 -0.001819690 -0.012600683 -0.001759350 0.004240150 0.002254540 0.010546145 0.000731308 0.010507974 -0.001569381 0.002986231 0.014835080 -0.011606625 -0.003724527 -0.003458313 0.004153250 -0.001123122 -0.003600493 -0.003390438 -0.005080807 0.001332868 0.002757446 -0.002073660 0.008751831 0.009788713 0.025834374 0.021650289 -0.008784578 -0.011486950 0.000087871 -0.004888241 0.006854430 0.008278904 -0.006113771 -0.004299148 0.004084872 -0.000141253 0.012985717 -0.006575399 0.008519287 0.015926641 -0.000842637 0.021265993 0.008129087 -0.002099840 -0.013636017 0.002829186 0.007291690 0.000222284 0.000100287 -0.003560078 0.004088769 -0.000101031 -0.001401654 0.003285295 0.001760382 -0.001573575 0.006510739 -0.014303405 -0.005147374 -0.010140526 0.001029114 -0.009298751 0.004188739 0.012844582 -0.014447062 0.000864774 0.003497180 -0.003782584 0.003465054 -0.008303716 -0.002107245 -0.008259117 0.001294219 -0.006084818 -0.006068796 -0.011346986 -0.007230259 -0.002321951 -0.007298714 -0.003309083 -0.006980368 0.005934402 0.008568105 0.006838815 0.002406366 -0.000531812 -0.002583511 0.001472312 -0.007239457 0.001737337 0.004887395 -0.007718118 -0.003250929 0.000962177 0.010523519 0.006751276 0.000236010 0.003372708 -0.005562759 -0.004844963 0.002068550 0.004467790 -0.015080893 0.000900206 -0.004326574 0.003702215 -0.004189612 -0.007657757 0.000165847 -0.001952578 -0.007337430 -0.000554620 -0.000004853 0.005580378 -0.014447128 -0.001026743 0.005633259 -0.014435834 0.000895826 -0.007445498 -0.001447221 0.005673009 0.006192278 -0.004864894 0.002474804 -0.002263759 -0.005670725 -0.003804099 0.004819129 -0.003366071 0.004552935 -0.005646320 0.003186275 0.004822066 -0.004024528 0.005203302 0.000526042 0.000282027 -0.002520681 -0.007366569 0.005253248 -0.000985629 0.005901342 -0.003791970 0.005507657 0.000858984 0.005745539 0.004048604 -0.002878949 0.003942758 -0.007277010 -0.000480538 0.005341986 0.004102654 0.005750577 -0.001177709 0.007020307 0.003359267 -0.001007454 0.004137369 -0.005046794 0.005078385 0.002948567 -0.002523539 0.003081847 -0.006067302 -0.000283929 -0.005816411 0.000821597 -0.003515686 -0.002914120 -0.005261217 -0.003640737 0.025834374 0.006722287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.80480008447 -1041.80480819958 -0.000008115108 -1041.80480807827 0.000000121311 -1041.80480824436 -0.000000166090 -1041.80480824920 -0.000000004840 -1041.80480824987 -0.000000000675 -1041.80480825005 -0.000000000181 -1041.80480824995 0.000000000107 -1041.80480825 8 1.036173373998e+03 -7.144089294374e+03 2.703164091446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539605. IVT= 338130 IEndB= 338130 NGot= 4160749568 MDV= 2774373864 LenX= 2774373864 LenY= 2774268447 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= 52650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.004316 -13.983410 -9.924683 -9.924675 -9.922175 -9.921315 -9.912447 -9.912358 -9.909268 -9.909254 -9.899876 -9.899225 -9.898621 -9.896997 -9.894398 -9.893550 -9.893421 -9.891282 -9.888899 -9.888809 -9.888139 -9.887974 -9.886279 -9.881981 -9.880790 -9.880340 -0.867239 -0.834854 -0.774707 -0.753939 -0.732787 -0.719918 -0.692625 -0.673873 -0.671347 -0.665135 -0.660346 -0.652562 -0.635298 -0.606727 -0.575007 -0.560994 -0.554536 -0.546615 -0.535636 -0.533337 -0.517942 -0.502136 -0.491158 -0.485074 -0.464122 -0.444772 -0.428682 -0.426881 -0.419670 -0.410020 -0.404944 -0.402772 -0.398777 -0.393963 -0.393514 -0.384117 -0.375377 -0.371539 -0.367629 -0.364650 -0.362082 -0.357773 -0.350384 -0.345208 -0.340678 -0.337969 -0.329270 -0.326666 -0.316636 -0.312328 -0.310341 -0.305481 -0.300289 -0.299559 -0.297598 -0.294704 -0.293047 -0.282987 -0.277273 -0.274519 -0.271547 -0.266681 -0.264206 -0.239641 -0.218432 -0.215504 -0.200324 -0.162175 -0.148298 -0.035294 -0.031749 -0.015526 -0.002073 0.070428 0.075323 0.083255 0.088670 0.092234 0.092392 0.096842 0.100222 0.103494 0.105288 0.109129 0.112943 0.116088 0.120815 0.126113 0.129047 0.130711 0.135166 0.137929 0.141016 0.145328 0.149434 0.150500 0.153009 0.157198 0.161198 0.161545 0.164765 0.169966 0.171335 0.177551 0.180821 0.182786 0.188989 0.191996 0.199249 0.200038 0.200858 0.205149 0.209923 0.212223 0.215455 0.222343 0.223901 0.225847 0.232237 0.233481 0.237655 0.242530 0.245013 0.249795 0.253768 0.260241 0.260867 0.264924 0.271429 0.273431 0.277142 0.281935 0.289894 0.294374 0.299011 0.302539 0.306827 0.313646 0.315874 0.318391 0.329609 0.334570 0.337845 0.342550 0.347688 0.349945 0.353440 0.359852 0.365812 0.369097 0.370791 0.375822 0.378426 0.379885 0.385500 0.387445 0.393590 0.399079 0.402985 0.406959 0.412986 0.415302 0.419471 0.424483 0.428840 0.432539 0.437571 0.441132 0.446203 0.453379 0.453510 0.462745 0.465909 0.467526 0.481148 0.488970 0.490382 0.494938 0.497735 0.506390 0.512863 0.524850 0.527512 0.533916 0.547023 0.554218 0.559935 0.564781 0.569897 0.583443 0.593363 0.600199 0.609667 0.618165 0.629391 0.642493 0.645490 0.652471 0.662487 0.676292 0.678765 0.709296 0.722844 0.723503 0.735990 0.753915 0.770093 0.776179 0.788835 0.829665 0.844659 0.858917 0.861946 0.891064 0.898519 0.916654 0.922621 0.925808 0.935071 0.946365 0.950806 0.957732 0.960645 0.971039 0.976268 0.980929 0.988936 1.002218 1.015240 1.018593 1.033419 1.042153 1.047514 1.062871 1.074962 1.084733 1.095064 1.097701 1.108736 1.122593 1.126803 1.132853 1.136596 1.155137 1.164343 1.169836 1.174419 1.176425 1.188089 1.195842 1.209526 1.224943 1.228548 1.238064 1.251342 1.278892 1.286218 1.299674 1.302621 1.335682 1.352398 1.393378 1.395227 1.420302 1.437177 1.451518 1.472789 1.491043 1.521176 1.541468 1.594321 1.652612 22.312708 22.416501 22.479987 22.538747 22.561887 22.570542 22.590144 22.594517 22.598815 22.601741 22.608760 22.625881 22.645716 22.666900 22.673742 22.679426 22.680557 22.685177 22.700471 22.716135 22.743905 22.762206 22.795729 22.831329 31.558774 31.602683 22.046072 22.049277 15.954951 15.955776 15.957555 15.958029 15.958122 15.958299 15.954680 15.958228 15.955535 15.955339 15.956216 15.954318 15.953912 15.957566 15.957103 15.952183 15.954803 15.956186 15.958182 15.958119 15.957600 15.954130 15.956172 15.957078 1.726253 1.688449 1.476164 1.514117 1.431494 1.391001 1.470834 1.431317 1.503028 1.587444 1.610098 1.621865 1.565788 1.534904 1.439102 1.474706 1.423020 1.410862 1.456424 1.453366 1.499517 1.409117 1.291811 1.188974 1.002666 1.133061 1.129022 1.308639 1.050178 1.200760 1.131528 1.203940 1.192952 1.079904 1.242504 1.140369 1.169474 1.208421 1.146393 1.199682 1.215650 1.153469 1.369268 1.224371 1.276302 1.241832 1.188905 1.150885 1.236212 1.223415 1.214421 1.177895 1.176726 1.232697 1.151668 1.286207 1.343759 1.276808 1.125493 1.399372 1.433318 1.370193 1.406900 1.239603 1.141770 1.200348 1.216347 1.653287 1.574993 1.407119 1.372910 1.432912 1.529768 1.084854 1.323076 1.163812 1.108821 1.322827 1.272089 1.183282 1.058782 1.325734 1.149515 1.202442 1.263097 1.372133 1.251455 1.182129 1.323925 1.201274 1.201451 1.162219 1.268578 1.222955 1.095844 1.039780 1.297540 1.220621 1.234140 1.281165 1.163876 1.357429 1.369513 1.366671 1.374695 1.388589 1.409838 1.354411 1.554779 1.354409 1.347511 1.355955 1.233880 1.259930 1.310035 1.493849 1.231477 1.393557 1.219354 1.340146 1.347627 1.334531 1.208369 1.403031 1.382182 1.321103 1.194106 1.401437 1.326664 1.284235 1.444741 1.346617 1.284794 1.559220 1.560041 1.505017 1.427558 1.393458 1.575753 1.602554 1.833365 1.640604 1.613031 1.868537 1.642342 1.827188 1.470175 2.029191 1.621761 1.812733 1.608695 1.960073 1.743806 1.826915 1.928763 2.105468 1.788780 1.716712 1.897218 1.755282 2.019761 2.000046 1.834866 2.067820 1.897019 2.321293 2.067713 2.073200 2.280342 2.256332 1.934171 1.884647 2.003992 2.157318 2.089054 2.283374 2.289028 2.155914 2.110786 2.079602 2.105125 2.088005 1.985194 2.003097 1.915985 2.055453 1.941167 1.791551 1.840369 2.282307 2.007642 2.073355 1.970232 2.071292 2.709266 2.976172 2.185556 2.021798 2.328299 2.011257 1.965349 2.344614 2.356963 2.484701 2.053001 2.346155 2.386846 2.280964 2.334205 2.407390 2.759473 2.864798 2.536037 2.849720 2.627312 2.919750 2.838344 2.880241 2.916118 2.866749 2.819553 2.919374 2.923916 2.866951 2.978312 2.969939 2.924045 2.944505 2.938493 2.999098 2.884439 2.958128 2.940993 2.840258 2.815262 2.784391 2.729185 2.669548 2.650744 2.645464 2.673925 2.745008 2.681648 2.717836 2.659029 2.689531 2.720828 2.709863 2.717077 2.735539 2.697840 2.791728 2.712703 2.684062 2.771058 2.711913 2.949474 3.020722 2.869910 2.840004 2.919442 2.860584 2.831178 2.851201 2.943862 2.912084 2.886104 3.317191 2.936201 3.030688 4.079558 4.203583 57.409523 57.405656 57.408956 57.411320 57.410447 57.407896 57.407994 57.411453 57.403738 57.401885 57.401427 57.401389 57.401803 57.385744 57.386855 57.388079 57.372411 57.392748 57.397063 57.397330 57.397831 57.395830 57.385760 57.392110 80.072701 80.071318 1.036173373998D+03 PT10146.300S Sat May 6 19:08:06 2017 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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 1.15904 0.83110 0.80722 0.72665 0.94377 1.14020 1.03771 0.04499 0.31235 0.15166 1.15938 0.83083 0.83097 0.76784 0.94055 1.17690 0.90781 0.07757 0.34319 0.02351 1.17429 0.81370 0.71662 0.63599 0.88514 0.87003 0.85307 -0.04225 -0.03471 -0.00604 1.17430 0.81403 0.72875 0.70487 0.78081 0.95549 0.91036 0.09659 0.27005 0.18685 1.17427 0.81372 0.74573 0.39784 0.89153 0.85638 0.88559 -0.16903 0.09521 0.05906 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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 1.15914 0.83105 0.80833 0.76208 0.92962 1.15116 1.00188 0.06627 0.34875 0.13654 1.15942 0.83085 0.82918 0.77441 0.91287 1.17409 0.91653 0.06808 0.36909 0.06472 1.17434 0.81373 0.71598 0.63391 0.87740 0.86032 0.84761 -0.02482 -0.02658 0.00635 1.17435 0.81408 0.72913 0.69672 0.77662 0.95094 0.89654 0.09282 0.25723 0.17159 1.17433 0.81378 0.74443 0.42837 0.87989 0.84423 0.88039 -0.16741 0.11414 0.03142 1.17439 0.81380 0.76475 0.35087 0.95320 0.79782 0.82913 -0.08583 0.11482 0.02510 1.17430 0.81417 0.72255 0.66025 0.88271 0.88366 0.88758 0.13472 0.17421 0.14682 1.17430 0.81420 0.73042 0.65434 0.84442 0.90894 0.88836 0.10150 0.13491 0.13638 1.17444 0.81378 0.75260 0.44337 0.89206 0.86971 0.80482 -0.18644 -0.11714 0.11014 1.17432 0.81414 0.72677 0.62476 0.90388 0.87030 0.87983 0.19272 0.10135 0.13970 1.17435 0.81417 0.73202 0.62419 0.84849 0.87705 0.90026 0.10168 0.16565 0.09900 1.17437 0.81401 0.74919 0.56103 0.93569 0.82347 0.86038 0.18787 0.17712 0.11897 1.17435 0.81419 0.73106 0.63126 0.92793 0.90965 0.78716 0.16336 0.16717 0.06052 1.17434 0.81420 0.73118 0.62634 0.82072 0.89918 0.90678 0.05000 0.16491 0.15977 1.17429 0.81403 0.74426 0.53902 0.93094 0.84522 0.86555 0.16119 0.16834 0.12425 1.17423 0.81434 0.72171 0.70706 0.90126 0.91478 0.89262 0.20199 0.20311 0.18909 1.17429 0.81421 0.72345 0.62843 0.85955 0.89320 0.90611 0.06412 0.16660 0.17034 1.17429 0.81423 0.72400 0.62350 0.88957 0.89756 0.87162 0.12698 0.16649 0.10865 1.17430 0.81428 0.72405 0.61355 0.88002 0.91460 0.85859 0.14169 0.20311 0.07327 1.17437 0.81396 0.75024 0.57309 0.91782 0.88723 0.81411 0.21263 0.04778 0.18822 1.17437 0.81400 0.74919 0.56272 0.90029 0.90368 0.81536 0.14700 0.17816 0.17451 1.17437 0.81418 0.74795 0.52786 0.90116 0.83972 0.87491 -0.02022 0.22626 0.19595 1.17442 0.81411 0.75367 0.54281 0.92545 0.81490 0.85791 0.04549 0.17931 0.13233 1.17441 0.81410 0.75335 0.53361 0.89861 0.90159 0.80552 0.04661 0.15584 0.16531 1.17441 0.81411 0.75368 0.53195 0.91078 0.88641 0.80783 0.16219 0.01852 0.19012 1.17441 0.81416 0.75418 0.53961 0.89277 0.89798 0.81420 0.03193 0.11902 0.21299 0.51676 0.24958 0.51498 0.26005 0.51338 0.26288 0.51718 0.28117 0.51160 0.24644 0.51465 0.28574 0.51411 0.28361 0.51282 0.28064 0.51228 0.29886 0.51426 0.26159 0.51659 0.25900 0.51667 0.25223 0.51090 0.31231 0.51008 0.32129 0.51947 0.27439 0.51207 0.22736 0.51131 0.24719 0.51297 0.26472 0.51075 0.27450 0.51261 0.28564 0.51375 0.29167 0.51386 0.29468 0.51228 0.28586 0.51556 0.27050 0.51308 0.29763 0.51635 0.23175 0.51889 0.25022 0.51653 0.26490 0.51692 0.26626 0.51678 0.26206 0.51678 0.26116 0.51625 0.25751 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 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 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 -0.194808 -0.099244 0.121764 -0.560006 0.256441 0.261955 -0.480984 -0.387766 0.442664 -0.427766 -0.336854 -0.402082 -0.366647 -0.347408 -0.367105 -0.720196 -0.400311 -0.396897 -0.397467 -0.379441 -0.419272 -0.282131 -0.240416 -0.248941 -0.249986 -0.251259 0.233666 0.224974 0.223744 0.201650 0.241965 0.199605 0.202282 0.206537 0.188856 0.224149 0.224405 0.231108 0.176788 0.168628 0.206149 0.260579 0.241503 0.222306 0.214753 0.201744 0.194588 0.191460 0.201859 0.213939 0.189288 0.251901 0.230885 0.218570 0.216822 0.221167 0.222052 0.226239 0.00000 3.59988293e-01 -4.87683473e-01 5.74231777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9150 -1.2396 1.4596 2.1223 -144.0815 -157.2974 -153.5607 -4.6956 1.3720 0.6530 7.5650 -5.6508 -1.9142 -4.6956 1.3720 0.6530 -34.9986 -14.0425 -0.7107 -12.1593 15.6842 -27.1916 -4.7657 9.6223 -25.5336 -14.9237 -10240.4057 -2456.4984 -2026.7365 44.8620 185.8247 139.4413 62.2300 40.2689 21.7319 -2144.1120 -2069.7216 -688.8851 60.9131 58.5669 46.6613 0 -1041.8048082 4.879E-9 8.491E-6 5.6243906,-4.2012627,-1.423128,-3.4910781,1.0200675,0.4855159 C01 [X(C24H32N2)] 0.3599883 -0.4876835 0.5742318 @ -0.000005523 0.000006662 0.000001903 -0.000009974 0.000003950 0.000006638 -0.000005591 0.000042190 0.000031271 0.000021840 -0.000004732 -0.000009385 -0.000002286 -0.000000297 -0.000006930 0.000013929 -0.000002625 0.000007127 0.000022404 -0.000019893 -0.000014306 -0.000015539 0.000001073 0.000005041 -0.000028195 -0.000028286 -0.000021048 0.000006730 0.000000997 0.000018189 0.000001906 0.000004709 -0.000012448 0.000001426 -0.000002930 0.000008313 0.000006403 -0.000012085 -0.000020974 0.000007663 -0.000004918 0.000003931 -0.000013646 -0.000011568 0.000006228 0.000004024 0.000003670 -0.000008418 -0.000005511 -0.000001574 0.000002740 0.000010840 -0.000014124 0.000013633 0.000007057 0.000009929 -0.000005450 0.000007541 0.000004332 -0.000003191 0.000010898 0.000013189 0.000002662 0.000005277 0.000004194 0.000003634 0.000007768 0.000005107 0.000006579 -0.000007578 0.000007101 -0.000007161 0.000002835 0.000006756 -0.000004541 0.000003804 0.000004683 0.000000973 -0.000001141 -0.000000038 -0.000002632 0.000000757 -0.000003755 0.000002403 -0.000008580 0.000003476 0.000005948 -0.000000573 0.000003659 0.000001387 0.000000973 -0.000008748 -0.000006204 0.000000327 0.000002271 0.000000789 -0.000011481 -0.000015789 -0.000001830 -0.000008462 -0.000002285 -0.000006343 0.000000625 -0.000007688 -0.000006453 -0.000001882 -0.000000309 -0.000000497 0.000003535 0.000007954 0.000000663 -0.000002345 0.000002194 0.000005587 -0.000001572 0.000002976 0.000004623 -0.000001209 -0.000003962 -0.000001412 -0.000000463 -0.000006035 -0.000003535 0.000002805 0.000002376 0.000002561 -0.000003952 0.000002760 0.000000859 -0.000000480 -0.000005034 0.000001732 0.000000250 0.000003296 0.000003661 0.000002477 0.000000628 0.000005078 -0.000000690 0.000001503 0.000003401 -0.000003953 -0.000000318 -0.000000392 -0.000004878 -0.000002101 0.000001212 0.000000803 -0.000008583 0.000001825 -0.000003021 -0.000008794 0.000000980 -0.000002310 0.000001416 -0.000005598 0.000001127 0.000003056 -0.000004430 -0.000000236 0.000004622 0.000003936 0.000001205 -0.000000406 0.000004389 -0.000001231 0.000002650 -0.000004667 -0.000001374 0.000003526 -0.000004115 -0.000003551 0.000009971 -0.000007933 316.2701999999998 AuxInfo=1/0/N:16,7,26,19,24,25,22,23,17,18,10,20,21,12,15,13,14,11,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(12,13)(16,17)/CRV:3.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3/rA:58NNCCC3C3CCC3CCC3CCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s8;s2s10;s5;s2;s2;s6;s7;s13;s14;s17s18;s9;s9;s12;s15s22;s20;s21;s24s25;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000037676 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:16,7,26,19,24,25,22,23,17,18,10,20,21,12,15,13,14,11,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(12,13)(16,17)/CRV:3.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3/rA:58NNCCC3C3CCC3CCC3CCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s8;s2s10;s5;s2;s2;s6;s7;s13;s14;s17s18;s9;s9;s12;s15s22;s20;s21;s24s25;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15636.inp" -scrdir="/scratch/" chk=000037676-Freq.chk nprocshared=8 mem=31GB #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 000037676 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 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 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 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 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 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 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 (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| 0.000540 0.000102 0.079153 0.022685 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.816252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2362.9470385229 324 752 324 95 95 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 58 58 58 1.00e+00 60 F C24H32N2 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 0 316.2701999999998 AuxInfo=1/0/N:16,7,26,19,24,25,22,23,17,18,10,20,21,12,15,13,14,11,8,4,9,5,6,3,2,1/E:(5,6)(9,10)(12,13)(16,17)/CRV:3.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3/rA:58NNCCC3C3CCC3CCC3CCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s1;s3;s8;s2s10;s5;s2;s2;s6;s7;s13;s14;s17s18;s9;s9;s12;s15s22;s20;s21;s24s25;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466926 0.1136776 0.1096074 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= 24310 NPrTT= 121920 LenC2= 20951 LenP2D= 63963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 310 310 310 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1041.34887196778 -1041.49715295726 -0.148280989474 -1041.78091510607 -0.283762148809 -1041.77417646173 0.006738644334 -1041.80303484971 -0.028858387977 -1041.80481416054 -0.001779310830 -1041.80487702370 -0.000062863156 -1041.80489707642 -0.000020052723 -1041.80487554757 0.000021528845 -1041.80487517496 0.000000372615 -1041.80487626011 -0.000001085149 -1041.80487647012 -0.000000210011 -1041.80487652269 -0.000000052572 -1041.80487652398 -0.000000001288 -1041.80487652397 0.000000000009 -1041.80487652402 -0.000000000050 -1041.80487652 16 1.036172750263e+03 -7.144088633551e+03 2.703163968241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403540149. IVT= 338674 IEndB= 338674 NGot= 4160749568 MDV= 2774373320 LenX= 2774373320 LenY= 2774267903 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= 52650 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 4160748660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403218324. 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= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.38D+02 8.96D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.14D+02 1.77D+00. 174 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.26D-01 3.38D-02. 174 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 7.24D-05 6.13D-04. 82 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.42D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.78D-12 8.65D-08. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.09D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 785 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.277 3.956 249.528 10.362 -10.436 233.212 512.803 -15.733 461.947 35.453 -34.042 420.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6958.200S Sat May 6 19:23:04 2017 -14.00432 -13.98340 -9.92469 -9.92469 -9.92219 -9.92132 -9.91245 -9.91237 -9.90927 -9.90925 -9.89988 -9.89922 -9.89862 -9.89700 -9.89439 -9.89356 -9.89343 -9.89129 -9.88891 -9.88881 -9.88814 -9.88798 -9.88628 -9.88199 -9.88079 -9.88035 -0.86724 -0.83485 -0.77472 -0.75394 -0.73279 -0.71992 -0.69263 -0.67387 -0.67135 -0.66513 -0.66035 -0.65256 -0.63530 -0.60673 -0.57501 -0.56099 -0.55453 -0.54661 -0.53563 -0.53334 -0.51794 -0.50214 -0.49116 -0.48508 -0.46414 -0.44478 -0.42868 -0.42689 -0.41967 -0.41002 -0.40495 -0.40277 -0.39878 -0.39397 -0.39351 -0.38412 -0.37537 -0.37154 -0.36763 -0.36465 -0.36208 -0.35777 -0.35038 -0.34521 -0.34068 -0.33797 -0.32927 -0.32667 -0.31664 -0.31233 -0.31034 -0.30548 -0.30029 -0.29956 -0.29760 -0.29470 -0.29305 -0.28299 -0.27727 -0.27452 -0.27155 -0.26668 -0.26421 -0.23964 -0.21843 -0.21550 -0.20032 -0.16216 -0.14830 -0.03529 -0.03174 -0.01552 -0.00208 0.07042 0.07529 0.08326 0.08866 0.09223 0.09240 0.09684 0.10022 0.10350 0.10529 0.10912 0.11294 0.11608 0.12082 0.12611 0.12904 0.13071 0.13516 0.13792 0.14101 0.14533 0.14943 0.15050 0.15301 0.15719 0.16119 0.16154 0.16476 0.16997 0.17134 0.17754 0.18082 0.18279 0.18898 0.19199 0.19924 0.20004 0.20087 0.20515 0.20992 0.21223 0.21545 0.22235 0.22390 0.22585 0.23224 0.23348 0.23766 0.24253 0.24501 0.24979 0.25375 0.26024 0.26086 0.26492 0.27144 0.27343 0.27712 0.28192 0.28989 0.29436 0.29901 0.30253 0.30682 0.31363 0.31585 0.31839 0.32959 0.33456 0.33783 0.34253 0.34770 0.34992 0.35341 0.35985 0.36580 0.36910 0.37079 0.37580 0.37842 0.37987 0.38549 0.38743 0.39359 0.39907 0.40296 0.40694 0.41295 0.41527 0.41944 0.42446 0.42882 0.43254 0.43757 0.44112 0.44619 0.45337 0.45353 0.46273 0.46590 0.46754 0.48112 0.48896 0.49039 0.49495 0.49774 0.50634 0.51284 0.52483 0.52750 0.53391 0.54700 0.55422 0.55991 0.56479 0.56984 0.58340 0.59332 0.60017 0.60967 0.61814 0.62938 0.64244 0.64548 0.65244 0.66249 0.67626 0.67877 0.70929 0.72278 0.72350 0.73595 0.75389 0.77008 0.77616 0.78881 0.82964 0.84465 0.85890 0.86196 0.89106 0.89853 0.91667 0.92262 0.92581 0.93506 0.94637 0.95078 0.95773 0.96065 0.97104 0.97626 0.98095 0.98893 1.00221 1.01524 1.01857 1.03340 1.04214 1.04751 1.06288 1.07496 1.08474 1.09505 1.09771 1.10873 1.12259 1.12679 1.13283 1.13660 1.15513 1.16434 1.16983 1.17442 1.17642 1.18809 1.19584 1.20952 1.22494 1.22855 1.23806 1.25132 1.27890 1.28623 1.29960 1.30262 1.33569 1.35240 1.39338 1.39523 1.42030 1.43717 1.45152 1.47279 1.49104 1.52117 1.54147 1.59433 1.65260 22.31270 22.41650 22.47999 22.53874 22.56188 22.57054 22.59014 22.59451 22.59881 22.60173 22.60875 22.62587 22.64572 22.66689 22.67374 22.67942 22.68055 22.68517 22.70047 22.71613 22.74390 22.76219 22.79573 22.83132 31.55878 31.60268 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 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 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 -0.194763 -0.099202 0.121090 -0.560148 0.256188 0.261780 -0.480613 -0.387619 0.443320 -0.427910 -0.336907 -0.401830 -0.366667 -0.347489 -0.366961 -0.720244 -0.400613 -0.397134 -0.397175 -0.379641 -0.419388 -0.282068 -0.240357 -0.248922 -0.250049 -0.251265 0.233736 0.225053 0.223718 0.201628 0.241948 0.199576 0.202325 0.206569 0.188881 0.224180 0.224355 0.231125 0.176798 0.168711 0.206175 0.260581 0.241505 0.222340 0.214754 0.201839 0.194624 0.191489 0.201924 0.213916 0.189259 0.251880 0.230849 0.218550 0.216813 0.221168 0.222072 0.226243 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 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 -0.194763 -0.099202 0.121090 -0.101359 0.256188 0.261780 -0.055267 0.053905 0.443320 -0.019016 0.076154 -0.177475 0.041256 0.027398 -0.106380 -0.041646 -0.004150 -0.003722 0.006001 -0.127762 -0.188539 -0.063518 -0.023543 -0.027754 -0.027977 -0.025021 0.00000 3.68045187e-01 -5.84449376e-01 4.69361442e-01 3.14277392e+02 3.95622251e+00 2.49528268e+02 1.03622747e+01 -1.04360786e+01 2.33212255e+02 -0.0008 -0.0004 -0.0004 3.1176 4.6116 8.1161 18.7411 27.6256 36.1121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6469 27.2030 36.0090 42.4680 49.4679 59.4490 62.3689 89.0120 113.7395 125.4202 150.0121 163.1649 194.4868 208.0861 225.1588 245.5662 251.0181 263.6080 282.9508 297.5056 312.4073 330.4777 335.9715 352.1182 378.7145 395.7493 404.8429 414.2182 446.5132 451.0888 483.6594 491.3756 493.5440 531.1250 539.8875 554.6896 574.9641 598.5137 617.9755 628.7178 706.0240 706.6674 719.4824 737.6877 745.1082 747.3366 773.4532 777.5550 804.7972 805.4416 836.9193 847.1405 853.9361 855.1468 860.3527 874.9273 906.8404 916.0753 923.2124 936.6992 955.6036 958.7314 966.0432 967.6320 977.6360 983.0362 990.2065 994.5665 1006.8781 1010.4308 1024.7616 1030.4592 1041.7755 1057.3687 1066.8821 1074.4127 1083.8306 1090.3820 1102.6425 1104.6317 1115.9320 1121.5006 1142.1758 1149.5128 1152.7361 1159.1241 1164.1095 1171.3670 1172.9861 1184.6769 1194.4279 1198.0149 1227.4848 1246.4268 1251.9561 1263.8241 1267.3504 1282.9620 1289.1152 1291.5584 1295.2189 1301.2709 1319.5706 1328.6895 1330.9734 1338.1199 1340.0917 1345.7854 1348.0946 1356.2693 1366.7876 1374.6294 1375.5282 1388.1808 1389.7303 1409.4460 1435.0687 1450.7126 1452.3617 1456.0648 1459.6256 1462.3815 1464.4653 1467.0292 1471.3466 1473.9349 1477.4296 1479.8887 1483.8162 1486.4983 1491.4350 1505.4750 1587.3135 1593.2758 1610.3308 1616.6942 2819.3265 2830.0395 2856.5791 2913.0134 2944.7465 2966.7269 2979.9785 2980.8057 2983.2444 2983.9437 2987.7437 3015.9971 3026.8429 3027.9154 3031.2636 3033.7085 3036.2735 3038.5452 3042.0866 3051.7153 3054.6160 3069.5718 3083.0921 3116.3333 3117.8995 3122.8257 3124.7826 3138.5692 3138.8286 3146.6213 3158.1330 3161.5753 4.6295 4.4271 3.2268 3.6899 3.4909 3.7971 4.8857 3.9331 3.4415 3.0501 2.8341 3.2469 1.6152 2.3376 2.5553 2.0267 2.4861 2.3886 3.4009 3.1516 2.5416 2.4225 2.9430 2.3611 2.6357 2.0279 2.8487 2.4710 3.3461 2.8969 2.6226 3.2924 3.0465 2.0898 3.1872 3.9424 3.2450 3.4540 6.3417 4.5204 2.1678 2.8384 2.9947 3.4532 3.6507 1.3170 2.0400 1.4064 1.6089 1.6420 2.0777 2.3444 1.2829 1.5924 1.3919 2.5303 2.3103 1.5854 1.4666 2.5275 2.2389 1.3035 1.3271 2.0051 1.4413 2.2341 2.9375 1.6901 2.1677 1.9110 2.1144 2.2709 2.1519 2.0320 2.2776 1.9967 1.8089 2.1452 2.0619 2.1349 2.4129 2.5341 1.8907 1.2797 2.0126 2.0300 1.9764 1.1097 1.0664 1.3948 1.8942 1.1194 1.6684 1.5001 1.5523 1.3298 1.2480 1.6392 1.3861 1.4453 1.3935 1.3683 1.3830 1.2869 1.4225 1.3756 1.4636 1.4954 1.4157 1.3431 1.4373 4.8554 2.6677 1.2132 1.3981 2.9464 2.2747 2.2254 1.0903 1.1576 1.0891 1.0892 1.0974 1.1047 1.0902 1.2792 1.0574 1.7406 1.1090 1.4979 1.1375 1.5342 5.9549 7.0421 6.0617 6.7942 1.0715 1.0703 1.0703 1.0702 1.0671 1.0626 1.0360 1.0613 1.0616 1.0611 1.0611 1.0897 1.0926 1.0892 1.0933 1.0989 1.0940 1.0916 1.1026 1.1035 1.0951 1.0991 1.0998 1.0850 1.0842 1.0896 1.0873 1.0939 1.0924 1.0949 1.0994 1.1012 0.0009 0.0019 0.0025 0.0039 0.0050 0.0079 0.0112 0.0184 0.0262 0.0283 0.0376 0.0509 0.0360 0.0596 0.0763 0.0720 0.0923 0.0978 0.1604 0.1644 0.1462 0.1559 0.1957 0.1725 0.2227 0.1871 0.2751 0.2498 0.3931 0.3473 0.3615 0.4684 0.4372 0.3473 0.5473 0.7147 0.6320 0.7290 1.4269 1.0528 0.6366 0.8351 0.9134 1.1072 1.1942 0.4334 0.7190 0.5010 0.6140 0.6276 0.8574 0.9913 0.5512 0.6861 0.6070 1.1412 1.1194 0.7839 0.7365 1.3066 1.2046 0.7059 0.7297 1.1061 0.8116 1.2720 1.6970 0.9850 1.2948 1.1495 1.3082 1.4207 1.3760 1.3385 1.5274 1.3580 1.2519 1.5027 1.4770 1.5348 1.7704 1.8779 1.4532 0.9963 1.5757 1.6070 1.5780 0.8971 0.8645 1.1533 1.5922 0.9466 1.4811 1.3731 1.4335 1.2514 1.1810 1.5897 1.3572 1.4205 1.3774 1.3651 1.4188 1.3386 1.4847 1.4512 1.5486 1.5958 1.5159 1.4556 1.5820 5.4057 2.9738 1.3774 1.5909 3.4485 2.7601 2.7594 1.3550 1.4460 1.3672 1.3724 1.3867 1.4008 1.3906 1.6373 1.3599 2.2460 1.4386 1.9502 1.4907 2.0487 8.8400 10.5325 9.2614 10.4627 5.0180 5.0507 5.1458 5.3505 5.4519 5.5104 5.4203 5.5559 5.5665 5.5667 5.5809 5.8399 5.8980 5.8838 5.9188 5.9590 5.9425 5.9379 6.0118 6.0550 6.0205 6.1018 6.1594 6.2082 6.2099 6.2605 6.2552 6.3490 6.3414 6.3873 6.4608 6.4849 0.1075 0.0098 0.1135 0.0210 0.4600 0.1195 0.1093 1.2480 0.4815 0.3424 0.7505 1.0669 0.3162 2.8420 2.7527 0.7255 0.3695 2.4039 0.6122 0.4225 5.2972 4.4658 2.4622 0.3690 0.0733 10.1395 0.0333 1.8505 2.7453 0.3615 1.8683 8.3926 3.0968 1.9514 5.9711 0.1632 3.0552 4.5003 0.1076 7.3268 28.4293 21.5699 17.4430 3.7098 8.2697 84.6487 29.8233 14.7085 2.5053 4.7360 2.6396 3.4644 0.8695 4.9930 7.6022 4.5916 1.2698 4.9669 4.9177 12.9000 23.4573 2.8270 1.4638 6.9662 0.4842 5.6313 0.4915 0.1223 6.0035 9.8834 18.2820 9.6481 4.5065 6.7016 3.0503 11.8461 1.4242 4.1109 1.0181 4.0452 11.2340 2.8644 3.6965 5.0947 10.9943 31.6856 14.0877 11.4552 0.6979 4.1856 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