Gaussian 09 GINC-KIMIK2026 CBGUSER 000131490 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.2576999999998 0 1 AuxInfo=1/0/N:28,27,17,19,25,26,24,23,15,16,22,6,7,8,9,10,13,21,11,20,12,14,18,4,5,1,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.3,21.3,22.3,23.3/rA:54OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s3s12;s12;s14;s15;s2;s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s15;s1;s16;s17;s19;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8892.inp" -scrdir="/scratch/" chk=000131490.chk nprocshared=4 mem=7GB #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 000131490 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 16 16 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 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 15.9949146 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 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 0 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 11 43 13 18 14 47 6 7 10 8 9 12 8 29 30 9 31 32 33 34 35 36 11 37 38 13 39 14 15 40 41 16 17 42 19 44 19 45 20 22 46 21 23 24 26 25 48 27 49 25 50 51 28 52 28 53 54 1.4303 0.9727 1.4241 1.3693 1.3629 0.9725 1.4682 1.4678 1.4624 1.4684 1.4661 1.3992 1.5304 1.0982 1.0932 1.5308 1.0968 1.0986 1.0983 1.0942 1.0972 1.0976 1.5305 1.0983 1.099 1.5271 1.0936 1.4102 1.4098 1.0964 1.0967 1.3949 1.3949 1.0872 1.3948 1.0867 1.3949 1.0861 1.4027 1.3937 1.0861 1.4151 1.4045 1.4045 1.4045 1.3917 1.0866 1.3951 1.0878 1.3952 1.0881 1.0862 1.395 1.088 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 11 11 37 1 1 1 10 10 13 5 5 14 2 2 2 11 11 40 3 3 12 12 12 17 14 14 19 15 15 19 2 2 20 16 16 17 18 18 21 20 20 24 18 18 25 20 20 27 21 21 25 22 22 24 21 21 28 23 23 28 26 26 27 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 43 18 47 7 10 10 9 12 12 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 10 13 39 13 39 39 14 15 15 11 40 41 40 41 41 12 16 16 17 42 42 19 44 44 19 45 45 20 22 22 17 46 46 21 23 23 24 26 26 25 48 48 27 49 49 25 50 50 24 51 51 28 52 52 28 53 53 27 54 54 107.4838 116.7024 109.0799 109.8843 110.5218 110.5441 115.6349 118.0243 119.737 111.0201 110.9584 112.2208 109.7285 104.8835 107.8077 111.076 110.0399 110.6778 108.1991 109.4404 107.3001 110.5324 108.7255 112.9888 109.7517 108.2935 106.4443 110.55 110.7022 109.8775 108.0547 109.5626 108.0354 112.0916 109.9448 111.2776 108.6268 108.9736 105.6933 108.1845 108.6856 103.7259 113.2926 112.294 110.1384 121.6486 120.4534 117.898 108.8471 107.812 110.7325 109.9412 110.4282 109.0389 119.863 119.0943 121.0426 121.0645 121.1658 117.7645 119.9997 120.8007 119.1996 119.9865 120.0333 119.9799 121.2429 117.8351 120.922 120.0088 120.0099 119.9813 119.1522 121.5718 119.2761 119.2846 119.2777 121.4377 119.9192 121.0289 119.0489 120.673 121.1339 118.193 120.6704 120.5401 118.7894 120.0515 120.0203 119.928 120.6782 120.5346 118.7872 120.0521 119.9523 119.9956 120.0429 119.9493 120.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 18 18 18 13 13 47 47 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 1 1 1 10 10 10 39 39 39 5 5 15 15 5 5 14 14 3 3 12 12 12 12 42 42 14 14 44 44 15 15 45 45 2 2 22 22 2 2 20 20 18 18 23 23 18 18 21 21 20 20 26 26 20 20 24 24 18 18 48 48 20 20 49 49 21 21 50 50 21 21 52 52 23 23 53 53 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 11 11 11 13 13 13 18 18 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 10 13 39 11 40 41 20 22 12 16 8 29 30 8 29 30 9 31 32 9 31 32 11 37 38 11 37 38 6 33 34 6 33 34 7 35 36 7 35 36 14 15 14 15 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 1 13 39 1 13 39 1 13 39 2 40 41 2 40 41 2 40 41 3 16 3 16 17 42 17 42 19 44 19 44 19 45 19 45 17 46 17 46 16 46 16 46 21 23 21 23 25 48 25 48 24 26 24 26 27 49 27 49 25 50 25 50 28 52 28 52 24 51 24 51 28 53 28 53 22 51 22 51 27 54 27 54 26 54 26 54 -178.5527 -55.1537 62.023 149.2955 -91.4825 27.725 -120.0457 60.0008 -179.8858 0.1147 60.0481 -62.2575 177.0628 -177.686 60.0084 -60.6713 -60.0185 -179.8107 61.7644 177.7288 57.9366 -60.4883 57.5927 178.5229 -64.7261 179.4709 -59.5989 57.1521 49.6351 -70.8952 171.1678 -158.8834 80.5862 -37.3507 -49.5834 -169.2864 71.4664 159.4541 39.751 -79.4961 60.0713 -120.0019 -149.6466 30.2802 -53.817 66.0986 -178.0847 69.2 -170.8845 -55.0677 -175.2384 -55.3228 60.494 53.7733 175.0578 -67.4633 174.656 -64.0596 53.4194 -68.7287 52.5558 170.0347 -177.3474 62.0849 -63.4809 60.9642 -59.6036 174.8307 -53.7268 -174.2946 60.1397 58.3372 -59.5468 -179.907 178.6205 60.7365 -59.6237 -54.6678 -172.5517 67.0881 -0.0564 179.9432 -179.985 0.0145 -179.9384 0.9096 -0.0088 -179.1609 179.9863 -0.016 -0.0132 179.9844 0.0018 -179.7976 179.1818 -0.6176 0.0058 179.9547 -179.9919 -0.043 -0.0001 -179.949 179.7994 -0.1495 -179.9593 0.039 -0.0073 179.991 179.975 0.6095 0.0214 -179.3441 -0.0161 -179.9982 179.9856 0.0034 -179.9896 0.0459 0.0087 -179.9558 0.0257 179.973 -179.9925 -0.0452 -0.0153 179.9916 -179.997 0.0098 -0.0118 -179.8676 179.3663 -0.4895 -0.0091 -179.985 179.9565 -0.0194 -0.0118 179.844 -179.96 -0.1042 0.015 -179.9927 -179.9917 0.0006 -0.0028 -179.995 179.9731 -0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 324 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 54 54 54 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= 123922 LenC2= 19265 LenP2D= 57789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.17D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00225 0.00365 0.00458 0.00622 0.00657 0.00907 0.01158 0.01279 0.01632 0.01835 0.01882 0.01944 0.01983 0.01999 0.02008 0.02016 0.02072 0.02082 0.02088 0.02096 0.02099 0.02110 0.02113 0.02136 0.02148 0.02157 0.02158 0.02165 0.02168 0.02170 0.02171 0.02181 0.02188 0.02250 0.02414 0.02527 0.02828 0.04146 0.04388 0.04567 0.04625 0.04857 0.05314 0.05364 0.05582 0.05693 0.05763 0.05810 0.06150 0.06188 0.07350 0.07789 0.08765 0.08956 0.09036 0.09067 0.09118 0.09349 0.09797 0.10671 0.11851 0.12619 0.12874 0.13841 0.14583 0.15222 0.15919 0.15951 0.15985 0.15999 0.16000 0.16001 0.16004 0.16006 0.16016 0.16055 0.16198 0.16353 0.16681 0.17588 0.18366 0.21134 0.21218 0.21344 0.21978 0.21993 0.22062 0.22468 0.22585 0.23228 0.23574 0.23775 0.24361 0.24672 0.24962 0.25896 0.27987 0.28409 0.29543 0.29855 0.30186 0.31441 0.32756 0.33609 0.33733 0.33832 0.33858 0.33888 0.33928 0.34010 0.34016 0.34081 0.34143 0.34286 0.34400 0.34556 0.34978 0.35023 0.35040 0.35086 0.35126 0.35220 0.35238 0.35255 0.35262 0.35270 0.35278 0.35527 0.35665 0.36817 0.37863 0.38521 0.39722 0.40457 0.41166 0.41638 0.41750 0.42611 0.43462 0.43984 0.44491 0.45296 0.45441 0.45742 0.45829 0.45903 0.46362 0.46515 0.46921 0.47316 0.50411 0.52014 0.52550 0.52843 0.58380 RFO step: Lambda=-9.25210733D-09. 1 2 3 0.00193544 0.00000183 0.00000000 0.00000091 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.77800 1.87506 2.79286 2.65381 2.67603 1.86972 2.81089 2.80385 2.80221 2.80822 2.78884 2.67907 2.90115 2.11354 2.08788 2.90819 2.08997 2.11468 2.10652 2.07736 2.08719 2.10975 2.90936 2.09083 2.10849 2.88983 2.09935 2.71081 2.69381 2.09585 2.08995 2.66328 2.66913 2.06718 2.67228 2.07707 2.66499 2.06994 2.72780 2.64571 2.06840 2.73562 2.70586 2.71294 2.71058 2.70224 2.06567 2.64186 2.06663 2.63457 2.07055 2.07014 2.63976 2.07226 2.70299 2.07027 2.07051 1.87458 2.06275 1.91731 1.91017 1.97371 1.96701 1.95918 2.08456 2.06687 1.93128 1.93698 1.90941 1.90332 1.89699 1.88484 1.93506 1.89931 1.94744 1.90069 1.89402 1.88619 1.93231 1.91712 1.90202 1.90024 1.91058 1.90131 1.92661 1.90519 1.94770 1.89343 1.89936 1.89044 1.95868 1.89982 1.96956 1.88475 1.88171 1.86530 1.84454 1.93442 1.91543 1.95070 1.93223 1.88672 2.11903 2.13002 2.03280 1.83976 1.91065 1.93378 1.92586 1.92824 1.92399 2.05470 2.10975 2.11848 2.13230 2.07858 2.07216 2.10896 2.08061 2.09339 2.09817 2.08555 2.09937 2.00842 2.16221 2.11255 2.07538 2.09606 2.11174 2.06565 2.13304 2.08450 2.08829 2.06936 2.12553 2.08925 2.11391 2.08002 2.10388 2.07220 2.10708 2.09742 2.07979 2.10597 2.11317 2.07207 2.09794 2.11209 2.07032 2.10077 2.09960 2.09534 2.08825 2.09692 2.09747 2.08879 -2.99277 -0.87631 1.20634 -3.10701 -1.03562 1.08995 -3.13615 0.00572 3.06044 -0.05689 1.02602 -1.08950 3.11560 -3.04865 1.11902 -0.95907 -1.03197 -3.12203 1.08143 3.03889 0.94883 -1.13090 1.38246 -2.81552 -0.74785 -2.72273 -0.63753 1.43015 0.95269 -1.14651 3.05500 -2.79581 1.38817 -0.69351 -0.95303 -3.03271 1.16151 2.78874 0.70906 -1.37991 0.91013 -2.28907 -2.87523 0.20876 -0.98384 1.12541 -3.08104 1.15147 -3.02247 -0.94573 -3.08086 -0.97161 1.10513 0.99472 3.08153 -1.14834 3.08396 -1.11242 0.94090 -1.14990 0.93691 2.99023 -3.08657 1.09075 -1.01362 1.10262 -1.00325 -3.10762 -0.90701 -3.01288 1.16594 1.10450 -0.95671 -3.08879 -3.12605 1.09593 -1.03615 -0.99533 -3.05654 1.09457 -0.01202 3.10518 -3.09907 0.01813 -3.08425 0.07615 0.00242 -3.12036 3.09221 -0.02621 -0.02422 3.14055 -0.01725 3.13994 3.10560 -0.02039 0.00891 -3.13125 3.12716 -0.01299 0.01143 -3.13161 3.13729 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-0.00004 0.00006 0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00005 -0.00006 0.00004 0.00003 0.00005 -0.00003 -0.00005 -0.00012 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00009 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00006 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 2.77799 1.87507 2.79287 2.65383 2.67604 1.86973 2.81085 2.80386 2.80222 2.80830 2.78886 2.67912 2.90116 2.11355 2.08791 2.90818 2.08997 2.11467 2.10652 2.07737 2.08720 2.10977 2.90937 2.09084 2.10846 2.88982 2.09938 2.71079 2.69381 2.09586 2.08995 2.66329 2.66914 2.06718 2.67228 2.07707 2.66500 2.06994 2.72779 2.64572 2.06840 2.73564 2.70586 2.71295 2.71058 2.70226 2.06567 2.64185 2.06663 2.63457 2.07055 2.07015 2.63976 2.07226 2.70300 2.07028 2.07051 1.87462 2.06274 1.91733 1.91021 1.97367 1.96721 1.95917 2.08439 2.06682 1.93129 1.93704 1.90939 1.90335 1.89699 1.88477 1.93501 1.89929 1.94745 1.90071 1.89405 1.88622 1.93235 1.91705 1.90198 1.90028 1.91056 1.90136 1.92664 1.90518 1.94774 1.89343 1.89932 1.89043 1.95852 1.89993 1.96954 1.88479 1.88174 1.86530 1.84463 1.93443 1.91551 1.95056 1.93219 1.88673 2.11898 2.13007 2.03280 1.83976 1.91068 1.93377 1.92584 1.92817 1.92405 2.05465 2.10978 2.11849 2.13230 2.07860 2.07214 2.10895 2.08061 2.09340 2.09816 2.08555 2.09937 2.00839 2.16224 2.11256 2.07538 2.09606 2.11174 2.06565 2.13304 2.08450 2.08829 2.06936 2.12553 2.08925 2.11393 2.08000 2.10388 2.07220 2.10708 2.09742 2.07981 2.10596 2.11317 2.07208 2.09794 2.11209 2.07032 2.10077 2.09961 2.09533 2.08825 2.09692 2.09747 2.08879 -2.99234 -0.87600 1.20673 -3.10675 -1.03536 1.09028 -3.13617 0.00561 3.05984 -0.05749 1.02600 -1.08959 3.11558 -3.04839 1.11921 -0.95882 -1.03202 -3.12206 1.08138 3.03870 0.94867 -1.13108 1.38370 -2.81426 -0.74652 -2.72130 -0.63608 1.43166 0.95259 -1.14665 3.05486 -2.79630 1.38765 -0.69403 -0.95302 -3.03271 1.16150 2.78917 0.70948 -1.37949 0.91068 -2.28840 -2.87507 0.20904 -0.98373 1.12549 -3.08088 1.15168 -3.02230 -0.94548 -3.08073 -0.97152 1.10530 0.99478 3.08159 -1.14830 3.08397 -1.11241 0.94089 -1.14983 0.93697 2.99027 -3.08579 1.09153 -1.01272 1.10333 -1.00253 -3.10678 -0.90633 -3.01220 1.16674 1.10438 -0.95686 -3.08895 -3.12614 1.09582 -1.03628 -0.99556 -3.05679 1.09429 -0.01195 3.10525 -3.09911 0.01809 -3.08436 0.07607 0.00242 -3.12033 3.09225 -0.02622 -0.02418 3.14053 -0.01720 3.13997 3.10561 -0.02039 0.00892 -3.13129 3.12723 -0.01298 0.01137 -3.13162 3.13725 -0.00573 -3.13305 0.01091 0.00837 -3.13086 3.13513 -0.00822 -0.00627 3.13356 -0.00442 3.13913 3.13487 -0.00476 -3.13983 0.00899 0.00415 -3.13021 -0.00152 -3.14120 3.13805 -0.00163 0.00171 -3.14098 -3.13788 0.00261 0.00008 -3.14047 -3.13979 0.00284 -0.00041 -3.14001 3.13382 -0.00579 0.00380 -3.13885 -3.13974 0.00080 0.00203 3.14151 -3.13845 0.00104 -0.00273 3.14096 3.13688 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.010076 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.008447e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 11 43 13 18 14 47 6 7 10 8 9 12 8 29 30 9 31 32 33 34 35 36 11 37 38 13 39 14 15 40 41 16 17 42 19 44 19 45 20 22 46 21 23 24 26 25 48 27 49 25 50 51 28 52 28 53 54 1.4701 0.9922 1.4779 1.4043 1.4161 0.9894 1.4875 1.4837 1.4829 1.486 1.4758 1.4177 1.5352 1.1184 1.1049 1.5389 1.106 1.119 1.1147 1.0993 1.1045 1.1164 1.5396 1.1064 1.1158 1.5292 1.1109 1.4345 1.4255 1.1091 1.106 1.4093 1.4124 1.0939 1.4141 1.0991 1.4102 1.0954 1.4435 1.4001 1.0945 1.4476 1.4319 1.4356 1.4344 1.43 1.0931 1.398 1.0936 1.3942 1.0957 1.0955 1.3969 1.0966 1.4304 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 14 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 11 11 37 1 1 1 10 10 13 5 5 14 2 2 2 11 11 40 3 3 12 12 12 17 14 14 19 15 15 19 2 2 20 16 16 17 18 18 21 20 20 24 18 18 25 20 20 27 21 21 25 22 22 24 21 21 28 23 23 28 26 26 27 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 43 18 47 7 10 10 9 12 12 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 10 13 39 13 39 39 14 15 15 11 40 41 40 41 41 12 16 16 17 42 42 19 44 44 19 45 45 20 22 22 17 46 46 21 23 23 24 26 26 25 48 48 27 49 49 25 50 50 24 51 51 28 52 52 28 53 53 27 54 54 107.4054 118.1869 109.854 109.4446 113.0854 112.7012 112.2526 119.4367 118.423 110.6541 110.9809 109.401 109.0523 108.6898 107.9935 110.871 108.8224 111.5801 108.9015 108.5194 108.071 110.7135 109.8428 108.9776 108.8756 109.4683 108.9371 110.3867 109.1592 111.5953 108.4854 108.8255 108.314 112.2242 108.8514 112.8474 107.9885 107.8142 106.8736 105.6845 110.8341 109.746 111.7672 110.7088 108.1011 121.4113 122.041 116.4709 105.4102 109.4724 110.7975 110.3434 110.4798 110.2365 117.7255 120.8796 121.3798 122.1715 119.0938 118.7261 120.8343 119.2099 119.9425 120.216 119.493 120.2849 115.0738 123.8858 121.0404 118.9103 120.0956 120.994 118.3529 122.214 119.433 119.6505 118.5657 121.7838 119.7055 121.1183 119.1762 120.5437 118.7282 120.7269 120.1733 119.1632 120.6634 121.0758 118.7208 120.2034 121.0141 118.6205 120.3653 120.2982 120.0539 119.6478 120.1447 120.1764 119.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 18 18 18 13 13 47 47 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 1 1 1 10 10 10 39 39 39 5 5 15 15 5 5 14 14 3 3 12 12 12 12 42 42 14 14 44 44 15 15 45 45 2 2 22 22 2 2 20 20 18 18 23 23 18 18 21 21 20 20 26 26 20 20 24 24 18 18 48 48 20 20 49 49 21 21 50 50 21 21 52 52 23 23 53 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 11 11 11 13 13 13 18 18 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 10 13 39 11 40 41 20 22 12 16 8 29 30 8 29 30 9 31 32 9 31 32 11 37 38 11 37 38 6 33 34 6 33 34 7 35 36 7 35 36 14 15 14 15 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 1 13 39 1 13 39 1 13 39 2 40 41 2 40 41 2 40 41 3 16 3 16 17 42 17 42 19 44 19 44 19 45 19 45 17 46 17 46 16 46 16 46 21 23 21 23 25 48 25 48 24 26 24 26 27 49 27 49 25 50 25 50 28 52 28 52 24 51 24 51 28 53 28 53 22 51 22 51 27 54 27 54 26 54 26 -171.4729 -50.209 69.1184 -178.0186 -59.3365 62.4493 -179.688 0.328 175.3502 -3.2594 58.7864 -62.4237 178.5105 -174.6747 64.1152 -54.9506 -59.1274 -178.8792 61.9611 174.1156 54.3638 -64.7959 79.2089 -161.3176 -42.8486 -156.0011 -36.5276 81.9413 54.5854 -65.6902 175.0386 -160.1883 79.5362 -39.735 -54.6044 -173.7613 66.5498 159.783 40.626 -79.0628 52.1465 -131.154 -164.7385 11.9611 -56.3699 64.4811 -176.5305 65.9744 -173.1746 -54.1862 -176.5204 -55.6694 63.319 56.9932 176.5584 -65.7948 176.6977 -63.7371 53.9097 -65.8844 53.6809 171.3276 -176.8474 62.4952 -58.0763 63.1757 -57.4817 -178.0533 -51.9677 -172.6251 66.8033 63.283 -54.8154 -176.9745 -179.1093 62.7923 -59.3668 -57.0283 -175.1268 62.7141 -0.6885 177.9138 -177.5634 1.0389 -176.7147 4.3629 0.1388 -178.7836 177.1708 -1.5016 -1.3876 179.9401 -0.9884 179.9055 177.9378 -1.1682 0.5106 -179.4072 179.1733 -0.7445 0.6546 -179.4283 179.7536 -0.3294 -179.5075 0.6282 0.4771 -179.3872 179.6265 -0.4697 -0.3567 179.5471 -0.2533 179.8584 179.6149 -0.2734 -179.8995 0.5156 0.2376 -179.3472 -0.0857 -179.9786 179.7989 -0.094 0.0988 -179.9645 -179.787 0.1497 0.0036 -179.9344 -179.9021 0.1599 -0.0221 -179.9085 179.5544 -0.332 0.2167 -179.8463 -179.8921 0.045 0.1163 179.9952 -179.8194 0.0595 -0.1572 179.9633 179.7296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 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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 1 1.0800 2.3561 -0.1240 2.5948 -163.5753 -164.2606 -149.3746 -4.0251 7.6587 12.3786 -4.5051 -5.1905 9.6955 -4.0251 7.6587 12.3786 46.3091 82.3320 5.4674 6.9468 95.9203 5.5004 0.0675 31.5112 -10.9028 24.8729 -16293.6342 -3956.9599 -1589.5931 268.9105 272.7771 -240.9564 165.1420 106.3796 69.2347 -2927.0349 -2558.4932 -880.4334 120.0801 80.7227 58.7520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 AuxInfo=1/0/N:28,27,17,19,25,26,24,23,15,16,22,6,7,8,9,10,13,21,11,20,12,14,18,4,5,1,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.3,21.3,22.3,23.3/rA:54OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s3s12;s12;s14;s15;s2;s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s15;s1;s16;s17;s19;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3542072 0.0556384 0.0534596 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= 313 314 314 314 314 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 123922 LenC2= 18014 LenP2D= 54186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.28D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 303 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1225.11748370570 -1225.27495687225 -0.157473166550 -1225.50348571261 -0.228528840356 -1225.51610854166 -0.012622829054 -1225.54435480418 -0.028246262517 -1225.54781889018 -0.003464086001 -1225.54790892475 -0.000090034573 -1225.54794517911 -0.000036254360 -1225.54808497669 -0.000139797575 -1225.54809252578 -0.000007549091 -1225.54808910440 0.000003421380 -1225.54809369027 -0.000004585872 -1225.54809379180 -0.000000101533 -1225.54809379298 -0.000000001182 -1225.54809379317 -0.000000000190 -1225.54809379311 0.000000000066 -1225.54809379 16 1.221253687881e+03 -7.823460613934e+03 2.893178154181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. 4.24911869e-01 9.26951173e-01 -4.87866619e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 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 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 0.002986505 -0.034677141 0.004564080 -0.012062021 -0.004754585 0.040250318 -0.025048343 -0.015594496 0.021572990 -0.007421053 0.003372479 -0.005297470 0.003717002 -0.006062024 0.017899142 0.004650974 0.017320042 -0.006038674 0.001370271 0.005153120 -0.009113419 -0.000767467 -0.009859530 -0.000082691 -0.003700734 0.004266489 0.003443028 -0.010394450 -0.002600289 -0.003197380 -0.004087594 0.004013261 -0.002028014 -0.004771217 -0.006132727 -0.011281102 0.027030185 -0.005589015 -0.012436298 0.010263601 0.008520850 -0.012513264 0.003391588 -0.001171411 -0.004573696 0.004221477 0.004407467 -0.003870600 0.005845461 0.000359819 -0.008128410 -0.005284399 -0.008215475 -0.031970649 0.010988576 0.008897721 -0.002752044 0.003612219 -0.006377904 0.014149657 -0.005418550 0.006439958 -0.008854306 0.005384325 -0.011753981 0.003213246 0.004509189 0.004293546 0.024526951 -0.004033585 -0.002588878 -0.023466892 -0.009401736 0.019514293 -0.009222218 -0.003851410 0.018129783 0.014232137 0.010236233 -0.019412910 0.011316335 -0.010705486 0.019425279 -0.014082146 0.006167436 -0.003416210 0.011007400 -0.008261576 -0.001971404 0.000166650 -0.003167292 -0.004442502 -0.004118032 0.007222798 -0.004127952 0.010756731 -0.008656673 0.003178850 -0.008159808 0.008373329 0.001588110 0.004059898 0.006203472 0.001804178 0.000420011 -0.005685745 -0.001317344 -0.011563598 -0.001450891 -0.002808945 -0.005434755 0.002062640 -0.004579859 0.012708333 0.006998359 0.015234361 0.000435541 0.004555014 -0.007591510 -0.005225418 0.003954886 0.004266612 -0.003649672 -0.004789808 -0.004371963 -0.001671146 -0.016237936 0.003219808 0.003118371 0.001778046 0.003009563 0.008006564 0.002559201 0.000818717 -0.005831820 0.004833744 0.004183639 -0.000118380 0.004548945 0.006726757 0.013045879 0.002328159 -0.006063848 0.000146735 0.001523741 -0.006033201 -0.001392931 -0.002239718 0.005515280 -0.000629549 -0.001271423 -0.000631048 -0.005982671 -0.002235564 0.002608068 -0.005211614 0.001333940 0.000093484 0.006232698 -0.001706641 0.005784617 0.002625968 0.040250318 0.009727165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.58426764244 -1225.58426946769 -0.000001825250 -1225.58443711919 -0.000167651500 -1225.58444205348 -0.000004934295 -1225.58444076752 0.000001285962 -1225.58444636086 -0.000005593340 -1225.58444653074 -0.000000169881 -1225.58444653432 -0.000000003572 -1225.58444653436 -0.000000000048 -1225.58444653446 -0.000000000098 -1225.58444653 10 1.219459404679e+03 -7.645568073272e+03 2.805316108330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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 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1.685108 1.656765 1.450085 1.429316 1.467798 1.604943 1.523568 1.879242 1.560526 1.621867 1.601430 1.738362 1.422696 1.426338 1.295545 1.345137 1.292227 1.555787 1.213939 1.475297 1.450966 1.345525 1.330326 1.381629 1.392488 1.183963 1.784353 1.277853 1.222887 1.237001 1.283097 1.418935 1.359839 1.464961 1.526463 1.892812 1.606142 1.556844 1.332431 1.651998 1.594798 1.627617 1.433692 1.609075 1.380170 1.312772 1.412720 1.418327 1.469934 1.513123 1.281526 1.333459 1.466804 1.288811 1.284663 1.387999 1.349773 1.673364 1.723082 1.399553 1.355407 1.628187 1.512860 1.504807 1.408264 1.729643 1.855734 1.561299 1.792204 1.688700 1.904058 1.595866 1.660729 1.639471 1.725065 1.710202 1.671391 1.602476 1.540109 1.689036 1.797914 1.754619 1.933985 2.046464 1.603719 1.894691 1.586349 1.800296 1.820738 1.673313 2.109533 1.967633 2.135958 1.820807 1.848495 1.779574 1.670971 2.072995 2.169405 1.886828 1.875542 2.140819 2.150059 1.783531 2.066236 1.880018 1.922461 2.119997 2.137015 2.123480 2.290046 1.909354 1.694511 2.065582 1.882043 2.122660 2.248590 2.176970 2.137009 2.074462 2.210591 1.919500 2.226048 2.216982 2.113753 3.229243 2.826665 2.694727 2.383381 2.078433 1.898166 2.370895 2.931914 2.591722 2.610611 2.680925 2.527693 2.530665 2.457555 2.304529 1.927738 2.343671 2.431817 2.494108 2.690008 2.746675 2.774762 2.934555 2.788914 2.795964 2.864634 2.894052 2.883043 2.745187 2.950031 2.921232 2.893474 2.883959 2.913960 2.892182 2.875691 2.953260 2.960355 2.991160 2.981258 2.897962 2.978024 2.717951 2.940060 2.773563 2.787574 2.770032 2.789600 2.768132 2.705065 2.739539 2.659071 2.775787 2.599044 2.826541 2.730958 2.737539 2.675401 2.703230 2.681004 2.763375 3.014593 2.861280 2.801802 2.938083 2.897592 2.858587 2.884114 2.850919 2.898989 2.994341 2.919519 2.871993 2.955469 3.121799 3.956821 4.142225 4.798586 5.060246 5.410856 57.410610 57.409469 57.406654 57.408905 57.405452 57.407243 57.406392 57.399435 57.408465 57.406158 57.403301 57.406333 57.381819 57.382633 57.402330 57.393959 57.392788 57.393729 57.401224 57.400242 57.389672 57.381715 57.377330 80.072944 80.069822 105.848791 105.845427 105.841520 1.219459404679D+03 PT24381.800S 2017-07-16T12:31:07.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13226 0.85953 0.93906 0.91049 1.04126 1.13536 1.29392 0.24707 0.40258 0.49067 1.13212 0.85962 0.92537 0.89111 1.07695 1.15821 1.26289 0.25762 0.30967 0.43140 1.13222 0.85950 0.94436 0.88541 1.23962 1.24415 1.00497 0.45253 0.44461 0.21706 1.15937 0.83086 0.83125 0.75479 0.95849 0.94932 1.11964 0.11435 0.08682 0.26586 1.15906 0.83116 0.80403 0.73684 0.95182 0.99083 1.16290 0.07838 0.15114 0.31402 1.17426 0.81413 0.73190 0.61545 0.94048 0.85410 0.86987 0.17417 0.06438 0.15376 1.17428 0.81411 0.73198 0.62701 0.81945 0.89934 0.93894 0.05735 0.12868 0.18159 1.17426 0.81413 0.73039 0.64547 0.80584 0.91015 0.94216 0.06805 0.15156 0.16408 1.17427 0.81416 0.73184 0.63326 0.94567 0.82642 0.88426 0.16909 0.07716 0.15715 1.17427 0.81411 0.73410 0.61672 0.85717 0.86564 0.93886 0.07266 0.10954 0.22259 1.17437 0.81396 0.74460 0.55495 0.85970 0.81926 0.89652 0.07034 0.06664 0.14315 1.17429 0.81402 0.76036 0.29368 0.84666 0.83818 0.92817 0.02301 0.08215 -0.08446 1.17434 0.81411 0.74856 0.59807 0.74331 0.96201 0.91554 0.04976 0.20218 0.10522 1.17434 0.81388 0.77396 0.27916 0.87649 0.90506 0.79500 0.09752 0.09978 -0.00049 1.17432 0.81406 0.75077 0.51858 0.87716 0.85208 0.91244 0.11979 0.16133 0.13953 1.17428 0.81411 0.74484 0.52470 0.87239 0.85620 0.93175 0.14740 0.18577 0.17221 1.17435 0.81412 0.75011 0.52317 0.86317 0.84079 0.93078 0.13555 0.12809 0.11408 1.17434 0.81380 0.77189 0.27643 0.82944 0.82742 0.91742 0.16485 -0.07223 0.03889 1.17436 0.81415 0.75320 0.50611 0.87286 0.84961 0.90855 0.18368 0.19464 -0.02744 1.17423 0.81371 0.75684 0.40238 0.82552 0.90645 0.93464 0.15660 -0.07973 -0.06537 1.17428 0.81376 0.76046 0.38553 0.80322 0.91303 0.93363 0.11486 -0.18811 -0.14528 1.17429 0.81404 0.74993 0.52786 0.80983 0.92608 0.92032 0.20534 0.17846 0.08257 1.17434 0.81399 0.75240 0.53552 0.78825 0.92346 0.92019 0.23717 0.15332 0.08948 1.17432 0.81400 0.75032 0.55339 0.80091 0.91924 0.91743 0.24247 0.20061 0.09719 1.17437 0.81410 0.75380 0.51571 0.78466 0.90381 0.94084 0.19792 -0.00604 0.15309 1.17434 0.81398 0.75276 0.54194 0.79152 0.91140 0.92852 0.23864 0.14191 0.13821 1.17437 0.81411 0.75476 0.51198 0.78625 0.90357 0.93984 0.20106 -0.00388 0.16397 1.17437 0.81412 0.75552 0.51299 0.78448 0.91990 0.92389 0.20561 0.13237 0.02138 0.51747 0.26588 0.52282 0.27132 0.51904 0.26678 0.51796 0.28417 0.51854 0.27175 0.51504 0.24434 0.51663 0.25770 0.51959 0.28039 0.51722 0.24898 0.51737 0.26234 0.52682 0.25001 0.51911 0.26395 0.51487 0.24725 0.52095 0.23584 0.49144 0.14747 0.51909 0.26633 0.52088 0.25249 0.52063 0.25176 0.49280 0.15216 0.51775 0.24000 0.51747 0.22788 0.51957 0.23824 0.52039 0.24700 0.51964 0.23747 0.52059 0.24527 0.52061 0.24546 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 O O 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 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 -0.452196 -0.304971 -0.424441 -0.070755 -0.180192 -0.392489 -0.372733 -0.406092 -0.413293 -0.405654 -0.143494 0.323955 -0.313095 0.185292 -0.320056 -0.423652 -0.274197 0.257761 -0.229709 0.174727 0.434628 -0.388724 -0.388108 -0.469888 -0.232238 -0.433214 -0.246026 -0.244623 0.216650 0.205858 0.214180 0.197874 0.209707 0.240620 0.225667 0.200022 0.233802 0.220293 0.223174 0.216943 0.237879 0.243205 0.361087 0.214574 0.226631 0.227607 0.355041 0.242242 0.254657 0.242195 0.232614 0.242888 0.234136 0.233930 0.00000 -9.96715 -9.96224 -9.95512 -9.95287 -9.94070 -9.92725 -9.92425 -9.92362 -9.91911 -9.91697 -9.91684 -9.91638 -9.90839 -9.90607 -9.90563 -9.90535 -9.90511 -9.90487 -9.90376 -9.90012 -9.89849 -9.89783 -9.89712 -0.97461 -0.96875 -0.92557 -0.86916 -0.83462 -0.79229 -0.76350 -0.74450 -0.71681 -0.69739 -0.69482 -0.67745 -0.67266 -0.66733 -0.65126 -0.63277 -0.60093 -0.59001 -0.56308 -0.55923 -0.55628 -0.54264 -0.53059 -0.52484 -0.49871 -0.49151 -0.48082 -0.47268 -0.46439 -0.45460 -0.44905 -0.43153 -0.42752 -0.42601 -0.41850 -0.41483 -0.40971 -0.40334 -0.39709 -0.39062 -0.38487 -0.38189 -0.38057 -0.37743 -0.37080 -0.36016 -0.35794 -0.35184 -0.34647 -0.34246 -0.33547 -0.33338 -0.32489 -0.31604 -0.31305 -0.31109 -0.30812 -0.30377 -0.29925 -0.29735 -0.28805 -0.28447 -0.28302 -0.27878 -0.27813 -0.24073 -0.23237 -0.22197 -0.21975 -0.20250 -0.18266 -0.17312 -0.15920 -0.06526 -0.04141 -0.02851 -0.01972 -0.00133 0.02702 0.03132 0.05019 0.06968 0.07360 0.08533 0.08730 0.09340 0.09614 0.10086 0.10564 0.10995 0.11417 0.11913 0.12212 0.12702 0.12801 0.13038 0.13443 0.13813 0.13951 0.14060 0.14533 0.15089 0.15360 0.15673 0.16557 0.16649 0.17178 0.17350 0.17572 0.17732 0.18218 0.18405 0.18959 0.19716 0.20203 0.20819 0.21225 0.21501 0.21922 0.22674 0.23231 0.23453 0.23731 0.24071 0.24835 0.25170 0.25571 0.26171 0.26728 0.27055 0.27456 0.28028 0.28267 0.28600 0.29202 0.30371 0.30465 0.30999 0.31124 0.32301 0.32659 0.33315 0.33720 0.34123 0.34643 0.34935 0.35159 0.35282 0.35557 0.35903 0.36123 0.36382 0.36683 0.37101 0.37606 0.38004 0.38226 0.38328 0.38785 0.39368 0.39638 0.39912 0.40117 0.40426 0.40729 0.41408 0.41658 0.42070 0.42480 0.42662 0.43228 0.43522 0.44257 0.44494 0.45537 0.45819 0.46416 0.46711 0.48056 0.48436 0.48891 0.49315 0.50174 0.50465 0.50696 0.52598 0.52897 0.54843 0.55681 0.57049 0.57341 0.58700 0.59405 0.60484 0.60699 0.62092 0.62627 0.62975 0.63571 0.64497 0.65200 0.65440 0.67385 0.70146 0.70880 0.72122 0.72311 0.73563 0.74279 0.75256 0.76117 0.78064 0.79415 0.80110 0.80576 0.82773 0.84317 0.85876 0.86660 0.87574 0.88415 0.89382 0.90023 0.91343 0.92576 0.92980 0.94428 0.95038 0.95866 0.96512 0.96765 0.98108 0.98284 0.99085 0.99655 1.00758 1.01432 1.01891 1.02854 1.04253 1.04636 1.06088 1.08452 1.09524 1.11189 1.11450 1.12249 1.13824 1.13992 1.15407 1.16132 1.16706 1.17505 1.18200 1.19086 1.19853 1.21569 1.22541 1.24973 1.25920 1.28444 1.30512 1.30639 1.31863 1.33588 1.35120 1.41084 1.44564 1.46576 1.48044 1.52787 1.56905 1.59271 1.71394 1.73585 1.80472 22.26210 22.29330 22.47494 22.48293 22.52815 22.55147 22.56319 22.57514 22.57793 22.58608 22.59785 22.61111 22.63479 22.65436 22.65941 22.66443 22.67260 22.68473 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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0.93303 0.04209 0.16928 0.14331 1.17438 0.81401 0.75280 0.54920 0.87667 0.80622 0.92935 0.14861 0.22473 0.14592 1.17441 0.81415 0.75391 0.52906 0.87314 0.79868 0.93341 0.04161 0.16682 0.15215 1.17441 0.81415 0.75494 0.52676 0.88650 0.80070 0.91715 0.16112 0.20133 0.00190 0.50926 0.28744 0.51698 0.27980 0.51596 0.27594 0.50965 0.29725 0.51137 0.28882 0.50932 0.22786 0.51431 0.26336 0.51064 0.29042 0.51353 0.27498 0.51027 0.26605 0.51642 0.27168 0.51146 0.27501 0.50882 0.24663 0.51889 0.23548 0.48230 0.16035 0.51363 0.27729 0.51640 0.26184 0.51593 0.25805 0.48351 0.16006 0.51655 0.23277 0.51428 0.22796 0.51563 0.24718 0.51626 0.25994 0.51594 0.24657 0.51618 0.25619 0.51615 0.25707 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 O O 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 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 -0.454931 -0.308208 -0.465163 -0.107278 -0.163463 -0.368129 -0.372905 -0.392074 -0.411259 -0.370697 -0.124130 0.338264 -0.302216 0.173530 -0.344847 -0.379934 -0.264397 0.264522 -0.236089 0.133834 0.434166 -0.385022 -0.375201 -0.456085 -0.238482 -0.421884 -0.237332 -0.238985 0.203308 0.203225 0.208105 0.193104 0.199815 0.262819 0.222337 0.198939 0.211490 0.223681 0.211901 0.213532 0.244546 0.245631 0.357356 0.209079 0.221753 0.226016 0.356426 0.250678 0.257762 0.237185 0.223802 0.237494 0.227630 0.226781 0.00000 6.07718422e-01 4.33960545e-01 -1.64341809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5447 1.1030 -0.4177 1.9435 -151.2834 -173.1789 -149.7692 -2.0022 7.0672 7.4748 6.7938 -15.1017 8.3079 -2.0022 7.0672 7.4748 27.7495 26.1161 -0.7609 5.2495 139.7763 79.5120 11.8842 27.2210 -18.4476 24.4255 -20938.8409 -2364.5959 -1844.0929 591.7820 705.6272 447.6501 296.7972 382.1057 230.0693 -4074.3727 -3531.3624 -729.4378 138.1135 189.2734 165.8525 0 -1225.5844465 7.83E-9 4.962E-6 5.051004,-11.2277524,6.1767484,-1.4885621,5.2542799,5.5573154 C01 [X(C23H26N2O3)] 0.6077184 0.4339605 -0.1643418 @ -0.000002513 -0.000002569 -0.000009467 0.000001142 0.000003828 0.000012081 -0.000004368 0.000000894 0.000004234 -0.000005699 0.000010002 -0.000000783 0.000006774 -0.000010273 -0.000001558 0.000004670 -0.000010829 -0.000010391 0.000013490 -0.000002394 -0.000017034 -0.000016837 0.000006094 0.000010016 -0.000004533 -0.000002709 0.000004056 -0.000004067 -0.000006461 -0.000002206 0.000000765 -0.000005848 0.000003594 0.000006410 0.000001623 -0.000000870 0.000007420 -0.000002311 -0.000015126 0.000002778 0.000001764 -0.000006017 0.000000850 0.000004994 -0.000001301 0.000001226 0.000001208 0.000000689 -0.000001331 0.000005897 -0.000002618 -0.000007488 -0.000003179 -0.000003927 0.000002257 -0.000001420 0.000004668 0.000008577 -0.000001471 0.000004453 -0.000000054 0.000003224 0.000002155 0.000002806 0.000000863 0.000002584 0.000001005 -0.000000795 0.000003645 -0.000005476 0.000004095 0.000004606 -0.000000337 0.000003994 0.000002792 -0.000001309 0.000001363 0.000003409 0.000003218 -0.000006288 0.000003491 -0.000001094 -0.000000459 0.000004376 -0.000000605 -0.000004620 0.000003615 -0.000003742 -0.000001225 0.000003618 -0.000004853 0.000003009 -0.000004928 -0.000002024 0.000000406 -0.000005595 0.000002559 -0.000000052 -0.000002502 0.000001290 -0.000007382 0.000001222 -0.000002053 0.000000796 -0.000004109 -0.000001402 0.000004793 -0.000004283 -0.000004845 -0.000002169 -0.000007350 0.000001784 0.000000801 -0.000006994 0.000000909 0.000004023 -0.000000430 0.000002557 -0.000001184 -0.000003233 -0.000001339 0.000000830 0.000002977 0.000002663 0.000007138 -0.000002661 -0.000002103 -0.000006409 -0.000000388 0.000000792 -0.000001582 0.000003265 -0.000001460 0.000006314 0.000000482 0.000000039 0.000002588 0.000002108 0.000003729 -0.000011546 0.000003026 -0.000001402 0.000007378 -0.000002182 -0.000000021 -0.000004940 0.000002890 0.000001804 0.000006456 0.000003293 -0.000000571 0.000009297 0.000000548 -0.000000014 0.000002553 0.000006530 0.000000158 -0.000005959 0.000004588 -0.000000130 -0.000002150 0.000006939 352.2576999999998 AuxInfo=1/0/N:28,27,17,19,25,26,24,23,15,16,22,6,7,8,9,10,13,21,11,20,12,14,18,4,5,1,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.3,21.3,22.3,23.3/rA:54OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s3s12;s12;s14;s15;s2;s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s15;s1;s16;s17;s19;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000131490 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:28,27,17,19,25,26,24,23,15,16,22,6,7,8,9,10,13,21,11,20,12,14,18,4,5,1,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.3,21.3,22.3,23.3/rA:54OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s3s12;s12;s14;s15;s2;s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s15;s1;s16;s17;s19;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25383.inp" -scrdir="/scratch/" chk=000131490-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131490 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 16 16 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 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 15.9949146 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 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 0 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 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 (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| 0.000340 0.000077 0.076774 0.023528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.614723e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2395.2081243802 332 776 332 101 101 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 54 54 54 1.00e+00 60 F C23H26N2O3 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 0 352.2576999999998 AuxInfo=1/0/N:28,27,17,19,25,26,24,23,15,16,22,6,7,8,9,10,13,21,11,20,12,14,18,4,5,1,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.3,21.3,22.3,23.3/rA:54OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s3s12;s12;s14;s15;s2;s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s15;s1;s16;s17;s19;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3542071 0.0556384 0.0534596 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= 123922 LenC2= 18014 LenP2D= 54186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.28D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1225.18248593064 -1225.28810289795 -0.105616967317 -1225.52192353844 -0.233820640488 -1225.53835681821 -0.016433279771 -1225.58003242421 -0.041675606002 -1225.58397272784 -0.003940303625 -1225.58409551397 -0.000122786133 -1225.58415110561 -0.000055591634 -1225.58429374250 -0.000142636889 -1225.58430222034 -0.000008477844 -1225.58429810850 0.000004111836 -1225.58430368614 -0.000005577635 -1225.58430382006 -0.000000133922 -1225.58430382136 -0.000000001303 -1225.58430382172 -0.000000000359 -1225.58430382184 -0.000000000121 -1225.58430382178 0.000000000064 -1225.58430382 17 1.219460269180e+03 -7.645569078658e+03 2.805316381276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 6.29D+02 1.03D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.83D+02 2.13D+00. 162 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 6.95D-01 6.00D-02. 162 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 2.08D-04 8.88D-04. 104 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 6.47D-08 1.96D-05. 9 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 5.98D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.48D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 764 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.061 18.556 245.374 24.804 45.069 237.251 577.479 31.216 482.065 66.312 140.833 471.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8847.600S 2017-07-16T13:08:18.000+02:00 -18.79864 -18.79296 -18.75687 -14.00799 -13.99617 -9.96714 -9.96226 -9.95512 -9.95287 -9.94072 -9.92724 -9.92424 -9.92361 -9.91910 -9.91696 -9.91683 -9.91637 -9.90838 -9.90606 -9.90561 -9.90537 -9.90510 -9.90486 -9.90375 -9.90010 -9.89850 -9.89785 -9.89713 -0.97461 -0.96874 -0.92557 -0.86914 -0.83462 -0.79227 -0.76351 -0.74449 -0.71681 -0.69739 -0.69482 -0.67745 -0.67266 -0.66733 -0.65126 -0.63277 -0.60093 -0.59001 -0.56308 -0.55923 -0.55628 -0.54264 -0.53058 -0.52484 -0.49871 -0.49151 -0.48081 -0.47267 -0.46438 -0.45460 -0.44904 -0.43153 -0.42753 -0.42600 -0.41850 -0.41484 -0.40971 -0.40334 -0.39709 -0.39062 -0.38487 -0.38189 -0.38057 -0.37743 -0.37080 -0.36016 -0.35794 -0.35183 -0.34647 -0.34247 -0.33547 -0.33337 -0.32489 -0.31604 -0.31305 -0.31109 -0.30812 -0.30377 -0.29925 -0.29734 -0.28805 -0.28446 -0.28302 -0.27877 -0.27813 -0.24073 -0.23237 -0.22197 -0.21975 -0.20250 -0.18265 -0.17312 -0.15920 -0.06526 -0.04140 -0.02851 -0.01973 -0.00132 0.02703 0.03132 0.05019 0.06968 0.07361 0.08533 0.08729 0.09339 0.09615 0.10087 0.10564 0.10998 0.11418 0.11913 0.12212 0.12702 0.12801 0.13039 0.13443 0.13813 0.13951 0.14059 0.14533 0.15090 0.15360 0.15674 0.16557 0.16649 0.17178 0.17350 0.17572 0.17732 0.18219 0.18405 0.18959 0.19717 0.20204 0.20820 0.21226 0.21501 0.21922 0.22673 0.23229 0.23453 0.23732 0.24070 0.24835 0.25170 0.25572 0.26175 0.26731 0.27053 0.27454 0.28027 0.28266 0.28597 0.29205 0.30374 0.30467 0.31000 0.31125 0.32299 0.32663 0.33320 0.33719 0.34123 0.34642 0.34937 0.35160 0.35282 0.35558 0.35902 0.36125 0.36384 0.36686 0.37102 0.37608 0.38005 0.38227 0.38328 0.38783 0.39367 0.39639 0.39921 0.40122 0.40426 0.40724 0.41407 0.41655 0.42071 0.42480 0.42662 0.43229 0.43518 0.44257 0.44492 0.45539 0.45819 0.46416 0.46711 0.48058 0.48437 0.48892 0.49316 0.50174 0.50467 0.50697 0.52596 0.52898 0.54844 0.55682 0.57050 0.57341 0.58702 0.59409 0.60484 0.60701 0.62092 0.62627 0.62975 0.63572 0.64497 0.65202 0.65439 0.67384 0.70147 0.70882 0.72123 0.72312 0.73563 0.74280 0.75255 0.76120 0.78063 0.79423 0.80116 0.80580 0.82777 0.84314 0.85882 0.86662 0.87574 0.88420 0.89382 0.90024 0.91342 0.92576 0.92980 0.94428 0.95037 0.95869 0.96512 0.96767 0.98109 0.98283 0.99088 0.99657 1.00758 1.01432 1.01886 1.02855 1.04253 1.04638 1.06085 1.08452 1.09525 1.11190 1.11452 1.12249 1.13827 1.13991 1.15405 1.16131 1.16705 1.17506 1.18199 1.19086 1.19852 1.21568 1.22540 1.24973 1.25919 1.28443 1.30513 1.30639 1.31863 1.33588 1.35119 1.41084 1.44562 1.46578 1.48044 1.52787 1.56904 1.59273 1.71393 1.73583 1.80469 22.26211 22.29328 22.47495 22.48293 22.52816 22.55145 22.56321 22.57515 22.57793 22.58607 22.59785 22.61112 22.63479 22.65437 22.65942 22.66442 22.67259 22.68473 22.69244 22.72486 22.76382 22.77870 22.79376 31.53766 31.58072 41.51663 41.52290 41.56258 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 O O 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 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 -0.454949 -0.308198 -0.465119 -0.106982 -0.163086 -0.368313 -0.372755 -0.392163 -0.411620 -0.370847 -0.123915 0.338043 -0.302325 0.173373 -0.344778 -0.379761 -0.264351 0.264472 -0.236104 0.134020 0.434263 -0.384998 -0.375296 -0.456095 -0.238535 -0.421906 -0.237366 -0.238952 0.203247 0.203235 0.208048 0.193052 0.199804 0.262829 0.222352 0.198981 0.211491 0.223700 0.211880 0.213528 0.244561 0.245642 0.357365 0.209057 0.221759 0.226054 0.356425 0.250623 0.257758 0.237175 0.223806 0.237489 0.227632 0.226752 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 O 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 -0.097584 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