Gaussian 09 GINC-KIMIK2110 CBGUSER 000146930 EM64L-G09RevD.01 20-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 300.2294999999998 0 1 AuxInfo=1/0/N:24,12,10,14,9,15,8,13,7,19,20,21,22,11,16,18,23,6,17,5,4,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.2/rA:56ONNNN2CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s2;s10;s11;s12;s13s14;s3;s2s4s5;s16;s18;s18;s19;s20;s1s21s22;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s4;s4;s5;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27453.inp" -scrdir="/scratch/" chk=000146930.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146930 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 24 24 24 23 24 6 11 17 6 16 44 17 47 48 17 49 7 25 8 26 27 9 28 29 10 30 31 12 32 33 13 34 35 14 36 37 15 38 39 15 40 41 42 43 18 45 46 19 20 21 50 22 51 23 52 23 53 54 55 56 1.3609 1.4268 1.4831 1.4717 1.3586 1.4773 1.4499 1.0201 1.3702 1.0147 1.0133 1.3027 1.0259 1.5581 1.0962 1.5358 1.0992 1.0951 1.5302 1.0977 1.0906 1.531 1.0896 1.0986 1.5358 1.0973 1.098 1.5335 1.0977 1.0963 1.5349 1.0928 1.0991 1.5317 1.0927 1.0976 1.5298 1.0978 1.0971 1.0985 1.0869 1.5014 1.0981 1.0972 1.3896 1.3899 1.3949 1.0866 1.3949 1.0867 1.395 1.0865 1.3949 1.0847 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 6 6 11 6 6 16 17 17 47 17 2 2 2 3 3 7 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 12 12 32 2 2 2 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 15 15 40 13 13 13 14 14 42 3 3 3 18 18 45 2 2 4 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 1 1 1 54 54 55 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 24 24 24 24 11 17 17 16 44 44 47 48 48 49 3 7 25 7 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 18 45 46 45 46 46 4 5 5 19 20 20 21 50 50 22 51 51 23 52 52 23 53 53 21 22 22 54 55 56 55 56 56 117.0765 117.8006 121.8516 119.7479 110.24 109.2041 110.0985 120.4455 122.793 115.9524 108.623 119.0011 110.9842 107.5024 107.508 105.2696 105.6674 115.1891 109.0719 111.3369 108.0042 107.7028 105.0009 112.8998 108.3533 109.6791 107.7786 112.0302 105.7655 114.175 111.8538 107.9101 110.0867 107.7731 104.4736 117.8837 108.3919 107.7568 108.7528 107.5505 105.8739 111.264 108.911 111.2428 108.9106 110.9689 105.3271 116.7202 110.9493 106.0726 111.2423 106.227 104.654 112.1286 110.4417 108.6126 111.8566 107.4471 106.0724 117.2722 107.8672 108.7208 107.8484 108.5574 106.0161 114.6735 107.6958 111.2364 107.8216 110.232 104.5932 111.9682 110.7218 111.3365 108.7239 107.6905 106.1699 113.815 122.9075 123.2775 119.6408 119.6269 120.7323 119.636 121.0069 119.3569 119.6365 120.9323 119.4311 120.004 119.6662 120.3298 119.9978 116.1717 123.8306 119.9815 120.025 119.9934 111.5522 111.5519 107.1747 112.2706 106.9737 106.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 23 23 23 11 11 11 17 17 17 6 6 6 17 17 17 6 6 11 11 16 16 16 44 44 44 6 6 6 44 44 44 47 47 48 48 49 49 2 2 2 3 3 3 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 3 3 45 45 46 46 16 16 20 20 16 16 19 19 18 18 50 50 18 18 51 51 19 19 52 52 20 20 53 53 1 1 1 1 1 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 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 17 17 17 17 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 54 55 56 3 7 25 3 7 25 13 34 35 13 34 35 4 5 4 5 2 7 25 2 7 25 18 45 46 18 45 46 2 5 2 5 2 4 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 19 20 19 20 19 20 21 50 21 50 22 51 22 51 23 52 23 52 23 53 23 53 1 22 1 22 1 21 1 21 -179.9971 -0.0128 63.238 -63.21 -179.98 -102.0728 132.4051 17.3034 69.0194 -56.5027 -171.6044 -98.5053 141.4329 25.7776 90.2081 -29.8537 -145.509 -20.9227 159.0808 150.0002 -29.9962 52.4033 179.5751 -68.1127 173.4853 -59.3428 52.9693 179.2903 57.7779 -60.0896 58.7437 -62.7686 179.3639 178.7791 -1.2245 -11.9434 168.053 -179.9989 0.005 -55.5925 -177.1943 67.397 172.6884 51.0866 -64.3221 60.6463 -60.9555 -176.3642 -76.8234 163.8778 48.8749 45.3539 -73.9448 171.0522 158.2728 38.974 -76.0289 166.568 40.7199 -73.6495 -73.8014 160.3505 45.9811 42.1462 -83.7019 161.9287 -57.68 178.3182 64.1673 69.0899 -54.9119 -169.0628 -177.5394 58.4588 -55.692 -69.8965 58.9372 172.0294 53.9249 -177.2414 -64.1491 168.1507 -63.0156 50.0766 96.3555 -29.1274 -145.0585 -143.5825 90.9346 -24.9964 -28.082 -153.5649 90.5041 74.2459 -163.8507 -49.3108 -54.4471 67.4564 -178.0037 -167.764 -45.8605 68.6793 -159.1062 80.887 -33.1749 -34.4023 -154.4092 91.5289 81.6214 -38.3854 -152.4473 63.2873 -176.7757 -63.1636 -58.6259 61.3111 174.9232 -173.073 -53.136 60.4761 89.9978 -90.0051 -147.3473 32.6498 -32.7176 147.2796 -179.9938 -0.1442 0.0091 179.8587 179.9976 0.126 -0.0053 -179.8769 -0.0093 179.9553 -179.8614 0.1032 0.0017 -179.9597 179.8752 -0.0862 179.9901 0.0058 0.0257 -179.9586 -179.9862 -0.002 -0.028 179.9563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 17957 LenP2D= 54955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.03D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00212 0.00344 0.00419 0.00466 0.00531 0.00726 0.00757 0.00887 0.01112 0.01177 0.01335 0.01567 0.01619 0.01970 0.02029 0.02118 0.02155 0.02156 0.02158 0.02166 0.02167 0.02183 0.02198 0.02202 0.02217 0.02280 0.02475 0.02862 0.03147 0.03300 0.03331 0.03642 0.03794 0.03837 0.04009 0.04427 0.04552 0.04618 0.04738 0.04745 0.04774 0.04810 0.05022 0.05313 0.05322 0.05507 0.05683 0.06245 0.06401 0.06645 0.07029 0.08383 0.08496 0.08596 0.08650 0.08695 0.08827 0.08983 0.09091 0.09135 0.09521 0.09808 0.09967 0.10012 0.10655 0.10699 0.11900 0.12419 0.12525 0.12722 0.12734 0.12909 0.13101 0.13233 0.13539 0.14603 0.15592 0.15901 0.15987 0.16000 0.16000 0.16002 0.16014 0.16091 0.16161 0.16341 0.18413 0.20362 0.20916 0.21356 0.21800 0.21922 0.21996 0.22207 0.22916 0.22958 0.24056 0.24389 0.24637 0.25094 0.25519 0.26175 0.27134 0.27740 0.28549 0.28958 0.29003 0.29252 0.29277 0.29629 0.30018 0.31005 0.32813 0.32914 0.33580 0.33725 0.33800 0.33821 0.33859 0.33886 0.33908 0.33919 0.33939 0.33951 0.33981 0.33990 0.34026 0.34050 0.34087 0.34203 0.34212 0.34246 0.34293 0.34470 0.34558 0.34733 0.34913 0.34990 0.35163 0.35210 0.35250 0.35272 0.36442 0.37600 0.37812 0.41151 0.42339 0.43408 0.43758 0.44214 0.44760 0.45212 0.46358 0.46721 0.47600 0.47784 0.49546 0.51720 0.56294 0.65811 0.67459 RFO step: Lambda=-7.14240039D-08. 1 2 3 0.00205248 0.00000158 0.00000000 0.00000089 0.00000050 0.00000050 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 A100 A101 A102 A103 A104 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 2.65402 2.76704 2.79332 2.80803 2.67619 2.83702 2.81502 1.94729 2.64564 1.91997 1.95818 2.50284 1.96038 2.94821 2.10425 2.92191 2.10003 2.08767 2.92498 2.09470 2.08688 2.93590 2.09060 2.09834 2.93852 2.09797 2.09894 2.93814 2.08424 2.09807 2.93515 2.09312 2.09662 2.92825 2.08567 2.09504 2.93282 2.09825 2.09882 2.09818 2.08666 2.87094 2.10860 2.09137 2.68841 2.67004 2.65442 2.07213 2.67569 2.07374 2.68253 2.06805 2.67506 2.06761 2.09333 2.09318 2.07843 2.04964 2.10656 2.13458 2.04203 2.00581 1.94460 1.94634 2.08695 2.04618 2.14628 1.95938 1.92724 2.00927 1.82765 1.87247 1.92688 1.90014 2.00425 1.88187 1.87840 1.91164 1.91347 1.86928 1.99876 1.90184 1.88480 1.89266 1.93054 1.84931 1.99258 1.92230 1.89718 1.91550 1.88927 1.84040 2.05198 1.89506 1.88388 1.89577 1.87616 1.85107 2.03072 1.84904 1.88225 1.89280 1.91191 1.89245 2.04225 1.91775 1.86389 1.91521 1.87504 1.83751 1.98163 1.87657 1.89534 1.95759 1.90433 1.84235 2.03588 1.88628 1.89486 1.88600 1.90069 1.85165 2.01162 1.89150 1.91124 1.89298 1.90862 1.83997 1.94528 1.95127 1.85657 1.91471 1.92809 1.86560 1.98946 2.07143 2.22193 2.10243 2.11783 2.06293 2.11398 2.08050 2.08869 2.12239 2.08406 2.07673 2.09186 2.12271 2.06859 2.08004 2.08752 2.11563 2.01105 2.17696 2.09518 1.94383 1.94340 1.83526 1.91153 1.91409 1.91435 3.12979 -0.00893 1.07583 -1.06334 -3.13539 -2.01061 2.14933 0.06358 1.12535 -0.99790 -3.08365 -1.52804 2.65057 0.62711 1.61890 -0.48568 -2.50913 -0.38668 2.78192 2.74948 -0.36511 1.16260 -2.91833 -0.85016 -2.88521 -0.68296 1.38521 -3.05404 1.07912 -0.95137 0.99465 -1.15538 3.09732 2.98519 -0.18618 -0.24686 2.86495 2.99605 -0.11453 -0.98175 -3.11790 1.15415 -3.13437 1.01267 -0.99846 1.06343 -1.07271 -3.08385 -1.44520 2.71514 0.71391 0.67480 -1.44805 2.83391 2.72112 0.59828 -1.40295 2.94321 0.77916 -1.22910 -1.21211 2.90703 0.89877 0.80877 -1.35527 2.91965 -0.97687 -3.13662 1.14723 1.19082 -0.96892 -2.96826 -3.09214 1.03131 -0.96804 -1.17562 1.02294 3.00729 0.98376 -3.10086 -1.11651 2.97949 -1.10514 0.87922 1.60331 -0.57276 -2.55832 -2.59885 1.50827 -0.47729 -0.53641 -2.71248 1.58515 1.29891 -2.85648 -0.85532 -0.90091 1.22688 -3.05514 -2.88990 -0.76211 1.23905 -2.81013 1.34881 -0.64988 -0.67839 -2.80264 1.48186 1.35654 -0.76772 -2.76640 1.12441 -3.03532 -1.03722 -1.00352 1.11993 3.11803 -3.00755 -0.88409 1.11401 1.15523 -1.98727 -2.95722 0.18347 -0.90489 2.23579 -3.14102 0.00758 0.00146 -3.13313 3.14076 -0.00476 -0.00173 3.13594 0.00006 -3.13390 3.13462 0.00065 0.00046 3.13972 -3.13722 0.00204 -3.14024 -0.00137 -0.00604 3.13283 3.13970 0.00111 0.00048 -3.13811 -0.00002 0.00000 0.00008 -0.00002 -0.00002 -0.00009 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00005 0.00005 -0.00002 -0.00002 -0.00004 0.00005 -0.00002 0.00000 0.00001 0.00009 -0.00001 -0.00008 -0.00001 0.00019 -0.00012 0.00005 -0.00011 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00005 0.00010 -0.00007 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00000 0.00005 -0.00007 0.00003 0.00006 -0.00007 0.00000 0.00002 0.00007 0.00001 0.00000 -0.00008 -0.00002 0.00008 -0.00002 -0.00006 -0.00019 0.00018 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00011 -0.00009 -0.00008 -0.00013 -0.00011 -0.00032 -0.00052 -0.00015 0.00039 0.00018 0.00055 0.00016 0.00027 0.00033 -0.00050 -0.00039 -0.00034 -0.00029 -0.00029 0.00039 0.00039 -0.00027 -0.00004 -0.00013 0.00059 0.00082 0.00073 0.00136 0.00130 0.00128 0.00042 0.00036 0.00034 -0.00038 -0.00038 0.00053 0.00053 0.00006 0.00006 0.00098 0.00108 0.00118 0.00085 0.00095 0.00105 0.00062 0.00071 0.00081 -0.00157 -0.00160 -0.00161 -0.00176 -0.00179 -0.00180 -0.00170 -0.00173 -0.00174 0.00023 0.00026 0.00031 0.00031 0.00034 0.00039 0.00028 0.00031 0.00036 0.00042 0.00043 0.00038 0.00040 0.00041 0.00036 0.00038 0.00039 0.00034 0.00037 0.00034 0.00037 0.00037 0.00035 0.00037 0.00032 0.00029 0.00032 -0.00062 -0.00076 -0.00071 -0.00073 -0.00088 -0.00083 -0.00082 -0.00097 -0.00092 0.00008 0.00011 0.00009 0.00010 0.00014 0.00012 0.00005 0.00009 0.00007 -0.00016 -0.00021 -0.00019 -0.00007 -0.00012 -0.00010 -0.00007 -0.00013 -0.00011 0.00027 0.00026 0.00025 0.00027 0.00026 0.00025 0.00023 0.00021 0.00021 0.00165 0.00168 0.00176 0.00178 0.00168 0.00170 0.00006 0.00013 0.00004 0.00011 -0.00012 -0.00017 -0.00010 -0.00015 0.00005 0.00007 -0.00002 0.00001 0.00005 -0.00004 0.00010 0.00001 -0.00007 -0.00009 -0.00009 -0.00011 0.00002 0.00004 0.00011 0.00014 2.65395 2.76702 2.79357 2.80793 2.67613 2.83661 2.81484 1.94723 2.64569 1.91997 1.95826 2.50289 1.96038 2.94827 2.10429 2.92198 2.10006 2.08767 2.92502 2.09469 2.08689 2.93584 2.09068 2.09837 2.93856 2.09800 2.09895 2.93816 2.08427 2.09810 2.93517 2.09314 2.09665 2.92822 2.08571 2.09507 2.93280 2.09827 2.09884 2.09822 2.08667 2.87104 2.10865 2.09135 2.68848 2.67001 2.65444 2.07214 2.67575 2.07375 2.68254 2.06806 2.67506 2.06765 2.09333 2.09318 2.07846 2.04959 2.10659 2.13453 2.04205 2.00620 1.94492 1.94651 2.08694 2.04613 2.14642 1.95939 1.92721 2.00942 1.82743 1.87257 1.92714 1.89989 2.00421 1.88173 1.87843 1.91167 1.91362 1.86924 1.99866 1.90195 1.88480 1.89268 1.93056 1.84926 1.99263 1.92229 1.89715 1.91546 1.88932 1.84038 2.05198 1.89508 1.88397 1.89575 1.87608 1.85106 2.03091 1.84892 1.88230 1.89269 1.91189 1.89244 2.04228 1.91773 1.86386 1.91519 1.87504 1.83756 1.98167 1.87656 1.89529 1.95769 1.90427 1.84233 2.03585 1.88626 1.89483 1.88605 1.90071 1.85165 2.01166 1.89143 1.91127 1.89304 1.90855 1.83997 1.94531 1.95134 1.85658 1.91470 1.92801 1.86559 1.98954 2.07141 2.22187 2.10224 2.11801 2.06293 2.11398 2.08055 2.08863 2.12237 2.08408 2.07673 2.09185 2.12268 2.06863 2.08005 2.08749 2.11564 2.01108 2.17692 2.09518 1.94382 1.94339 1.83524 1.91158 1.91409 1.91435 3.12968 -0.00902 1.07574 -1.06347 -3.13550 -2.01093 2.14880 0.06343 1.12573 -0.99772 -3.08309 -1.52787 2.65084 0.62744 1.61840 -0.48607 -2.50947 -0.38696 2.78163 2.74987 -0.36472 1.16233 -2.91837 -0.85029 -2.88462 -0.68214 1.38594 -3.05268 1.08042 -0.95009 0.99507 -1.15501 3.09766 2.98481 -0.18657 -0.24633 2.86548 2.99611 -0.11446 -0.98077 -3.11682 1.15533 -3.13351 1.01362 -0.99741 1.06405 -1.07200 -3.08304 -1.44677 2.71354 0.71230 0.67304 -1.44984 2.83211 2.71943 0.59655 -1.40469 2.94344 0.77942 -1.22879 -1.21180 2.90737 0.89916 0.80905 -1.35497 2.92001 -0.97646 -3.13619 1.14761 1.19122 -0.96851 -2.96790 -3.09176 1.03170 -0.96769 -1.17525 1.02328 3.00766 0.98414 -3.10052 -1.11614 2.97980 -1.10485 0.87953 1.60269 -0.57353 -2.55903 -2.59958 1.50739 -0.47812 -0.53723 -2.71345 1.58423 1.29899 -2.85637 -0.85522 -0.90080 1.22702 -3.05502 -2.88985 -0.76202 1.23912 -2.81029 1.34859 -0.65007 -0.67846 -2.80276 1.48176 1.35646 -0.76784 -2.76650 1.12468 -3.03506 -1.03697 -1.00325 1.12019 3.11828 -3.00732 -0.88388 1.11422 1.15689 -1.98559 -2.95546 0.18524 -0.90321 2.23749 -3.14095 0.00771 0.00150 -3.13302 3.14064 -0.00493 -0.00182 3.13580 0.00011 -3.13383 3.13460 0.00066 0.00052 3.13968 -3.13712 0.00204 -3.14031 -0.00146 -0.00613 3.13272 3.13972 0.00115 0.00060 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000010 0.008521 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.576649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 24 24 24 23 24 6 11 17 6 16 44 17 47 48 17 49 7 25 8 26 27 9 28 29 10 30 31 12 32 33 13 34 35 14 36 37 15 38 39 15 40 41 42 43 18 45 46 19 20 21 50 22 51 23 52 23 53 54 55 56 1.4044 1.4643 1.4782 1.4859 1.4162 1.5013 1.4896 1.0305 1.4 1.016 1.0362 1.3244 1.0374 1.5601 1.1135 1.5462 1.1113 1.1047 1.5478 1.1085 1.1043 1.5536 1.1063 1.1104 1.555 1.1102 1.1107 1.5548 1.1029 1.1103 1.5532 1.1076 1.1095 1.5496 1.1037 1.1086 1.552 1.1103 1.1106 1.1103 1.1042 1.5192 1.1158 1.1067 1.4226 1.4129 1.4047 1.0965 1.4159 1.0974 1.4195 1.0944 1.4156 1.0941 1.1077 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 6 6 11 6 6 16 17 17 47 17 2 2 2 3 3 7 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 12 12 32 2 2 2 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 15 15 40 13 13 13 14 14 42 3 3 3 18 18 45 2 2 4 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 1 1 1 54 54 55 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 24 24 24 24 11 17 17 16 44 44 47 48 48 49 3 7 25 7 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 18 45 46 45 46 46 4 5 5 19 20 20 21 50 50 22 51 51 23 52 52 23 53 53 21 22 22 54 55 56 55 56 56 117.4357 120.6972 122.3027 116.9994 114.9245 111.4173 111.517 119.5733 117.2374 122.9731 112.264 110.4226 115.1228 104.7169 107.2846 110.4018 108.8698 114.8349 107.8233 107.6246 109.5288 109.6336 107.1016 114.5205 108.9674 107.9909 108.4414 110.612 105.9574 114.1665 110.1399 108.7001 109.7501 108.2472 105.4471 117.5698 108.5791 107.9381 108.6195 107.496 106.0583 116.3515 105.942 107.8447 108.4496 109.5443 108.4296 117.0123 109.8792 106.7933 109.7333 107.4318 105.2815 113.539 107.5197 108.5949 112.1617 109.1104 105.5588 116.6475 108.0759 108.5672 108.0596 108.9014 106.0917 115.2573 108.3751 109.5059 108.4596 109.3561 105.4224 111.4565 111.7994 106.3737 109.7047 110.4713 106.8912 113.9878 118.684 127.3072 120.4602 121.3426 118.1972 121.1219 119.2038 119.6731 121.6037 119.4081 118.9878 119.855 121.6221 118.5215 119.1773 119.6058 121.2167 115.2246 124.7304 120.0447 111.373 111.3487 105.1528 109.5226 109.6694 109.6841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 23 23 23 11 11 11 17 17 17 6 6 6 17 17 17 6 6 11 11 16 16 16 44 44 44 6 6 6 44 44 44 47 47 48 48 49 49 2 2 2 3 3 3 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 3 3 45 45 46 46 16 16 20 20 16 16 19 19 18 18 50 50 18 18 51 51 19 19 52 52 20 20 53 1 1 1 1 1 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 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 17 17 17 17 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 54 55 56 3 7 25 3 7 25 13 34 35 13 34 35 4 5 4 5 2 7 25 2 7 25 18 45 46 18 45 46 2 5 2 5 2 4 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 15 40 41 15 40 41 15 40 41 14 42 43 14 42 43 14 42 43 13 42 43 13 42 43 13 42 43 19 20 19 20 19 20 21 50 21 50 22 51 22 51 23 52 23 52 23 53 23 53 1 22 1 22 1 21 1 179.324 -0.5117 61.6403 -60.9251 -179.6448 -115.1996 123.1474 3.6428 64.4777 -57.1754 -176.68 -87.5501 151.8666 35.931 92.7561 -27.8272 -143.7628 -22.1549 159.3922 157.5336 -20.9193 66.6121 -167.2078 -48.7104 -165.3106 -39.1305 79.3669 -174.9835 61.8291 -54.5096 56.9893 -66.1982 177.4631 171.0389 -10.6675 -14.1442 164.1493 171.6609 -6.5619 -56.2502 -178.6424 66.128 -179.5859 58.0219 -57.2077 60.9302 -61.462 -176.6916 -82.8038 155.5661 40.9041 38.6631 -82.967 162.3711 155.9089 34.2788 -80.3832 168.6337 44.6428 -70.422 -69.4487 166.5604 51.4956 46.3394 -77.6515 167.2837 -55.9708 -179.7149 65.7312 68.2291 -55.515 -170.0689 -177.1663 59.0896 -55.4643 -67.3582 58.6099 172.305 56.3655 -177.6663 -63.9713 170.7122 -63.3197 50.3754 91.863 -32.8169 -146.581 -148.9029 86.4173 -27.3469 -30.7338 -155.4137 90.8222 74.4223 -163.6644 -49.006 -51.6181 70.2951 -175.0465 -165.5791 -43.6659 70.9925 -161.0084 77.2809 -37.2351 -38.8688 -160.5795 84.9044 77.7238 -43.9868 -158.5029 64.4241 -173.9108 -59.428 -57.4977 64.1674 178.6502 -172.3198 -50.6548 63.828 66.19 -113.8622 -169.4359 10.5119 -51.8466 128.1012 -179.967 0.4344 0.0835 -179.515 179.9522 -0.2727 -0.0989 179.6763 0.0037 -179.5593 179.6003 0.0374 0.0265 179.8927 -179.7496 0.1166 -179.9223 -0.0784 -0.3459 179.498 179.8917 0.0634 0.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2294999999998 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0.38580 -0.01951 -0.14031 -0.42339 -0.33422 -0.21653 0.10460 -0.06921 -0.20507 -0.01704 -0.26060 0.13931 -0.24734 -0.14367 -0.64054 0.41173 0.27290 0.85470 -0.13737 -0.96518 -0.18422 0.63964 0.47800 0.04025 -0.34052 0.20432 -0.34428 -0.26335 0.61824 0.58710 0.24440 -0.33333 -0.27397 -0.16255 0.03536 -0.02578 -0.02823 0.04175 0.25580 0.01659 -0.01621 1.06951 -0.62734 0.19843 -0.37277 -0.07162 -0.06958 -0.26566 -0.27328 -0.03436 0.07236 -0.22410 -0.03601 0.42317 0.15601 0.02343 0.09066 -0.08243 -0.23546 0.06580 -0.40161 0.06131 -0.54918 -1.52632 -0.08072 0.24741 -0.07653 -0.45907 -0.12265 -0.16912 -0.15054 0.02421 0.59035 0.26379 -0.06820 0.10237 -0.04706 -0.17040 0.42661 -0.09154 0.08677 0.54885 -1.07914 0.77438 -0.12297 -0.21053 1.24023 0.57858 1.14754 0.44748 0.17455 0.30633 0.76017 0.33265 -0.62954 -0.33492 -0.08582 -0.09620 0.09414 -0.06978 -0.63403 -0.16327 0.00711 0.33078 1.37619 -0.87530 -0.72277 0.01345 -0.28318 -0.43897 -0.16519 -0.05472 -0.10065 0.10389 -0.05092 0.06669 -0.09156 -0.04789 -0.05316 0.01312 -0.49739 -0.01757 -0.01063 -0.02545 -0.11907 0.01653 0.00034 0.00715 -0.00210 -0.00361 -0.00117 0.00471 0.00006 0.02647 -0.00072 0.01399 0.00088 -0.04828 -0.00040 0.06717 -0.00206 -0.00438 0.00142 -0.00102 -0.02023 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 -3.1552 -3.9487 0.9540 5.1437 -146.2532 -140.8454 -146.0123 3.7029 3.0436 7.2928 -1.8829 3.5249 -1.6420 3.7029 3.0436 7.2928 -189.5524 19.2392 3.4842 -87.5589 -123.9375 -3.8922 -2.2549 13.7630 31.9808 3.9466 -12707.6001 -1831.5311 -1235.0760 673.8966 83.0455 -21.2172 129.3541 1.6827 -0.5068 -2479.7212 -2522.2020 -501.5674 41.6462 44.1623 15.5122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:24,12,10,14,9,15,8,13,7,19,20,21,22,11,16,18,23,6,17,5,4,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.2/rA:56ONNNN2CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s2;s10;s11;s12;s13s14;s3;s2s4s5;s16;s18;s18;s19;s20;s1s21s22;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s4;s4;s5;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5186172 0.0870392 0.0837205 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= 284 286 287 287 288 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 17738 LenP2D= 54121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.01D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 289 289 289 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1035.44333472532 -1035.55530621095 -0.111971485634 -1035.91378272925 -0.358476518304 -1035.82102857663 0.092754152628 -1035.98668514106 -0.165656564434 -1035.99107494479 -0.004389803727 -1035.99156508963 -0.000490144846 -1035.99167567013 -0.000110580495 -1035.99187526745 -0.000199597321 -1035.99187456339 0.000000704059 -1035.99187625830 -0.000001694907 -1035.99187633295 -0.000000074654 -1035.99187638874 -0.000000055790 -1035.99187639159 -0.000000002847 -1035.99187639181 -0.000000000219 -1035.99187639183 -0.000000000023 -1035.99187639 16 1.032273983611e+03 -6.696311586287e+03 2.485463005555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 2818572288 MDV= 1743624143 LenX= 1743624143 LenY= 1743531286 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24134166e+00 -1.55355221e+00 3.75317779e-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 8 7 7 7 7 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 -0.025660868 0.023946847 0.007220464 -0.029183136 -0.047432194 -0.018575715 0.002696446 0.028270083 0.004726856 -0.021328111 0.012832683 0.026947275 0.020756594 0.007921083 -0.015226103 0.028337777 -0.008535632 0.023522768 0.003085014 0.000814877 0.004034961 -0.004855039 -0.003889829 0.000578675 0.002948864 -0.001127662 0.003673527 0.000969294 -0.000045199 0.000573868 0.011186102 0.013773374 0.001663707 0.005173873 -0.004874974 -0.001164960 0.001845231 -0.004803309 -0.011519417 0.000414690 0.000724370 0.000376403 0.003466686 -0.000536061 -0.005298033 -0.016382906 0.002660476 -0.014386824 -0.003677668 0.014801536 0.012742850 0.026384608 -0.002569576 -0.004686125 -0.011182288 0.007530101 0.003470940 -0.004630376 -0.003103924 0.000378350 -0.004184602 0.018056948 0.004111240 0.011716957 -0.018846055 -0.003868437 0.007908014 -0.012274810 -0.002923465 -0.018838858 -0.006413221 0.001131516 0.010768668 -0.002671668 -0.013272851 -0.004712640 -0.007492068 0.000637491 -0.005116000 0.006224691 -0.000894707 0.002724143 0.001793370 0.006607632 0.001856965 0.005692120 -0.006418413 -0.006293630 -0.000497058 -0.009567174 -0.001564201 -0.005342347 0.005914568 0.002679327 -0.007558236 -0.002786687 0.004539438 0.001219275 0.006853392 -0.001123088 0.007295533 0.001315328 -0.003590288 -0.007399216 0.002218073 -0.003612300 0.008231639 0.001754190 0.007500177 0.000084158 0.000497574 -0.001245389 0.004463000 0.005080915 0.003970840 0.005106972 -0.004884863 0.004946022 0.003947882 -0.005196837 0.002251601 -0.008346164 -0.001232769 -0.001742636 -0.003000281 -0.007509893 -0.006697030 -0.004763070 0.008945926 -0.002592873 -0.004889662 0.008810647 0.003959074 -0.008261673 -0.010949080 0.006780436 0.004585036 0.002421042 0.004419161 0.002426164 0.000209970 -0.007271399 -0.012049194 -0.001624855 0.001487896 0.013042349 -0.001161593 0.004037672 0.004529834 0.000123937 0.004520232 -0.004686622 -0.002480146 -0.005807534 0.002959261 0.000999096 -0.006908564 -0.002518290 0.000231058 0.005026800 -0.007570326 0.002115366 0.004080866 -0.006181382 -0.005637034 -0.004238045 0.004746039 0.001376372 0.047432194 0.009720146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.02841757099 -1036.02843316337 -0.000015592380 -1036.02843268669 0.000000476679 -1036.02843327900 -0.000000592315 -1036.02843328791 -0.000000008911 -1036.02843329024 -0.000000002325 -1036.02843329048 -0.000000000242 -1036.02843329041 0.000000000073 -1036.02843329 8 1.030625182332e+03 -6.626941190586e+03 2.451950500253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 2818572288 MDV= 1743624143 LenX= 1743624143 LenY= 1743531286 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= 46360 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793792 -13.997813 -13.994452 -13.979749 -13.930773 -9.974284 -9.965563 -9.963208 -9.953021 -9.926667 -9.910411 -9.909998 -9.908634 -9.908392 -9.905768 -9.903675 -9.890880 -9.883342 -9.883036 -9.881249 -9.880220 -9.878863 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|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 1.13233 0.85936 0.94556 0.90138 0.98350 1.15198 1.29298 0.18681 0.34459 0.46813 1.15912 0.83119 0.81025 0.69555 1.18415 0.92659 0.98208 0.39305 0.01572 0.13247 1.15942 0.83088 0.82849 0.81780 0.91732 1.14777 0.96323 0.14830 0.40867 0.17807 1.15910 0.83129 0.81696 0.74007 1.04873 1.03915 1.05860 0.34934 0.27484 0.35316 1.15975 0.83046 0.87645 0.78633 1.02553 0.89243 1.01838 0.37894 0.04574 0.38547 1.17444 0.81407 0.73589 0.57144 0.79219 0.83310 0.91734 -0.01514 0.17271 0.09857 1.17429 0.81412 0.72075 0.66230 0.87518 0.92458 0.86127 0.12000 0.13108 0.15057 1.17427 0.81419 0.72119 0.63970 0.85131 0.88918 0.92310 0.06388 0.12434 0.16125 1.17432 0.81422 0.72400 0.62600 0.86598 0.87277 0.91029 0.08927 0.13906 0.19369 1.17433 0.81423 0.72410 0.63062 0.86066 0.89008 0.89169 0.11424 0.15385 0.13289 1.17434 0.81418 0.73436 0.63781 0.87832 0.97324 0.77150 0.10206 0.18205 0.09964 1.17431 0.81426 0.72197 0.63798 0.90415 0.89310 0.85243 0.14470 0.17264 0.07024 1.17430 0.81419 0.72511 0.62095 0.85592 0.86997 0.93099 0.07172 0.09339 0.22257 1.17433 0.81424 0.72401 0.63201 0.86785 0.90978 0.86745 0.12709 0.15346 0.11145 1.17431 0.81418 0.72295 0.63535 0.87065 0.87159 0.90985 0.10046 0.12505 0.16330 1.17429 0.81414 0.72603 0.70625 0.86410 0.95443 0.82912 0.05599 0.25865 0.11657 1.17449 0.81445 0.78536 0.16362 0.82120 0.87181 0.81866 0.16411 0.04566 0.19121 1.17437 0.81398 0.75156 0.40271 0.89428 0.89770 0.80054 -0.14804 -0.21636 0.15827 1.17440 0.81401 0.75316 0.55102 0.92128 0.91469 0.77199 0.08836 0.14345 0.21808 1.17440 0.81401 0.75004 0.57026 0.91156 0.91403 0.78139 0.10343 0.18145 0.25137 1.17435 0.81409 0.74924 0.54534 0.91606 0.90969 0.80122 0.05263 0.15518 0.24260 1.17431 0.81413 0.74530 0.52537 0.92024 0.90180 0.81540 0.08183 0.11912 0.25682 1.17448 0.81403 0.77668 0.32222 0.76424 0.94308 0.81748 -0.04500 -0.05987 0.17037 1.17435 0.81432 0.74824 0.68640 0.85205 0.82372 0.95927 0.16364 0.12734 0.18874 0.51794 0.27426 0.51284 0.31430 0.51152 0.25358 0.51437 0.28905 0.51413 0.25577 0.51877 0.28898 0.51517 0.28826 0.51414 0.29340 0.51403 0.30090 0.50996 0.25022 0.51677 0.29988 0.51496 0.28031 0.51489 0.29756 0.51245 0.25184 0.51374 0.28520 0.51382 0.29966 0.51386 0.30205 0.51545 0.28573 0.52131 0.28792 0.50220 0.23440 0.51441 0.28294 0.51210 0.24511 0.49652 0.20798 0.46536 0.14696 0.50675 0.28863 0.51455 0.23877 0.51636 0.25392 0.51169 0.23899 0.51577 0.24500 0.51178 0.26852 0.51166 0.26738 0.51304 0.24149 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 O N N N N 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 -0.266635 -0.130187 -0.399946 -0.671240 -0.399502 -0.094613 -0.434127 -0.362412 -0.409597 -0.386688 -0.367509 -0.385767 -0.379112 -0.381673 -0.387699 -0.499572 0.149440 0.470982 -0.350447 -0.451932 -0.360394 -0.354323 0.322284 -0.538069 0.207800 0.172867 0.234904 0.196581 0.230097 0.192257 0.196573 0.192457 0.185070 0.239823 0.183345 0.204724 0.187553 0.235704 0.201061 0.186517 0.184089 0.198826 0.190773 0.263399 0.202648 0.242790 0.295507 0.387680 0.204621 0.246680 0.229718 0.249316 0.239231 0.219703 0.220961 0.245465 0.00000 -1.20812221e+00 -1.56527544e+00 4.22834258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0707 -3.9785 1.0747 5.1394 -137.0821 -144.0561 -146.0138 4.0168 2.6926 6.9879 5.3019 -1.6721 -3.6299 4.0168 2.6926 6.9879 -248.1423 29.7377 5.0068 -67.7250 -112.2357 -9.9796 -1.5325 13.5817 25.2380 -1.7287 -12837.7045 -1688.1779 -1219.0906 774.4398 173.3133 58.7785 139.5244 83.3210 32.3613 -2703.2176 -2697.5619 -481.1139 39.9194 52.0489 39.5861 0 -1036.0284333 8.277E-9 2.348E-5 3.9418434,-1.2431347,-2.6987088,2.9864296,2.0019151,5.1953636 C01 [X(C19H32N4O1)] -1.2081222 -1.5652754 0.4228343 @ 0.000014784 -0.000007723 -0.000007583 0.000008512 0.000090700 -0.000072663 0.000082158 -0.000053087 -0.000087403 -0.000022938 0.000043769 0.000018548 0.000013734 0.000017268 -0.000006754 -0.000153434 -0.000019018 0.000080432 0.000018113 0.000001150 0.000005729 -0.000001597 0.000007094 0.000002185 0.000025366 0.000004889 0.000007180 -0.000023945 -0.000005533 0.000010592 -0.000003481 -0.000013905 0.000047962 0.000001239 -0.000001685 -0.000001390 0.000000475 -0.000007680 -0.000015985 -0.000013049 0.000004575 -0.000005383 0.000013489 0.000006805 0.000004506 0.000041732 0.000036238 0.000076154 0.000007424 -0.000062924 -0.000020031 -0.000021726 -0.000058755 -0.000015652 0.000003597 0.000020445 0.000004600 0.000016454 0.000012318 0.000004477 -0.000002658 0.000004480 0.000000792 -0.000008746 0.000009077 0.000007515 -0.000025816 -0.000000912 0.000005277 0.000005475 0.000004227 0.000004109 0.000023075 0.000000111 -0.000000159 -0.000005135 -0.000008292 0.000000117 -0.000003931 -0.000006890 0.000000708 0.000002961 0.000005028 -0.000001667 0.000003229 -0.000000734 -0.000001404 -0.000004511 -0.000006238 -0.000006980 -0.000003646 -0.000001199 0.000005628 0.000004480 -0.000006135 -0.000001006 0.000004825 0.000002933 -0.000000692 -0.000001795 0.000001737 0.000002316 -0.000001566 -0.000004388 -0.000010339 -0.000002873 0.000005331 0.000002458 0.000006552 -0.000003796 0.000001458 0.000002172 0.000004244 0.000001369 0.000005097 -0.000001699 -0.000005804 0.000004828 0.000000268 -0.000001442 0.000002656 -0.000005356 0.000001738 -0.000005697 0.000000141 -0.000006461 -0.000000311 -0.000006319 0.000001492 -0.000007003 0.000020986 -0.000005766 -0.000004763 -0.000009793 -0.000013192 -0.000001533 -0.000002270 -0.000004226 0.000009169 0.000005638 -0.000003114 0.000006042 -0.000024814 0.000003467 0.000001427 0.000000963 -0.000001726 -0.000003723 0.000006676 -0.000003003 -0.000000364 -0.000002179 0.000000159 0.000001870 0.000005141 -0.000001383 -0.000000724 -0.000004360 -0.000002418 -0.000000204 -0.000000128 0.000002372 -0.000001833 0.000000935 -0.000002191 -0.000003934 0.000002642 0.000002478 300.2294999999998 AuxInfo=1/0/N:24,12,10,14,9,15,8,13,7,19,20,21,22,11,16,18,23,6,17,5,4,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.2/rA:56ONNNN2CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s2;s10;s11;s12;s13s14;s3;s2s4s5;s16;s18;s18;s19;s20;s1s21s22;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s4;s4;s5;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000146930 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H32N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:24,12,10,14,9,15,8,13,7,19,20,21,22,11,16,18,23,6,17,5,4,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.2/rA:56ONNNN2CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s2;s10;s11;s12;s13s14;s3;s2s4s5;s16;s18;s18;s19;s20;s1s21s22;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s4;s4;s5;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7796.inp" -scrdir="/scratch/" chk=000146930-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 000146930 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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| 0.000308 0.000073 0.070059 0.023149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.3370842789 304 704 304 91 91 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 56 56 56 1.00e+00 60 F C19H32N4O 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 0 300.2294999999998 AuxInfo=1/0/N:24,12,10,14,9,15,8,13,7,19,20,21,22,11,16,18,23,6,17,5,4,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.3,20.2/rA:56ONNNN2CCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s6;s7;s8;s9;s2;s10;s11;s12;s13s14;s3;s2s4s5;s16;s18;s18;s19;s20;s1s21s22;s1;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s16;s16;s4;s4;s5;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5186172 0.0870392 0.0837205 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= 21736 NPrTT= 108480 LenC2= 17738 LenP2D= 54121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.01D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 287 287 287 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1035.52424557520 -1035.61342303499 -0.089177459788 -1035.93669206624 -0.323269031249 -1035.87641913619 0.060272930049 -1036.02466635866 -0.148247222468 -1036.02760363972 -0.002937281060 -1036.02814938827 -0.000545748547 -1036.02830222564 -0.000152837371 -1036.02830618641 -0.000003960778 -1036.02835924006 -0.000053053648 -1036.02836537856 -0.000006138502 -1036.02836404060 0.000001337964 -1036.02836567447 -0.000001633873 -1036.02836570969 -0.000000035220 -1036.02836571005 -0.000000000353 -1036.02836571025 -0.000000000203 -1036.02836571021 0.000000000040 -1036.02836571 17 1.030625535368e+03 -6.626941578731e+03 2.451950593375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523228 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.99D+02 7.57D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.30D+02 2.50D+00. 168 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.57D-01 6.89D-02. 168 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.82D-04 1.25D-03. 77 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.32D-08 7.01D-06. 5 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 7.70D-13 5.55D-08. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 7.42D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 756 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.364 -8.260 221.966 -14.298 -11.132 184.147 465.222 -27.578 418.329 -39.060 -38.798 314.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9635.400S 2017-07-20T12:56:41.000+02:00 -18.79379 -13.99781 -13.99446 -13.97975 -13.93078 -9.97429 -9.96556 -9.96320 -9.95302 -9.92667 -9.91040 -9.90999 -9.90863 -9.90840 -9.90576 -9.90367 -9.89088 -9.88334 -9.88302 -9.88125 -9.88022 -9.87886 -9.87745 -9.87026 -0.96911 -0.88240 -0.83014 -0.78989 -0.77499 -0.74406 -0.72348 -0.71086 -0.69481 -0.68013 -0.67119 -0.65760 -0.64052 -0.60889 -0.59415 -0.58078 -0.56303 -0.55486 -0.53372 -0.52193 -0.51022 -0.48309 -0.48132 -0.47803 -0.46826 -0.45159 -0.44254 -0.43150 -0.42093 -0.41461 -0.41441 -0.40694 -0.40388 -0.39426 -0.39088 -0.38831 -0.38010 -0.37620 -0.36928 -0.36435 -0.36089 -0.35708 -0.34895 -0.33991 -0.33657 -0.32623 -0.32048 -0.31685 -0.31154 -0.31066 -0.30459 -0.30193 -0.28938 -0.28060 -0.27828 -0.27480 -0.27147 -0.26607 -0.25937 -0.25475 -0.24739 -0.22933 -0.19734 -0.19241 -0.18567 -0.18061 -0.16137 -0.03999 -0.02992 0.03119 0.04202 0.06078 0.07477 0.07979 0.08525 0.08687 0.09133 0.09505 0.09791 0.10121 0.10499 0.10870 0.11087 0.11890 0.12752 0.13024 0.13508 0.13889 0.14372 0.14633 0.14808 0.15145 0.15506 0.15759 0.16171 0.16428 0.16577 0.17037 0.17218 0.17515 0.17888 0.18055 0.18802 0.19342 0.19884 0.20020 0.20454 0.20679 0.20815 0.21134 0.21469 0.21951 0.22890 0.23021 0.23595 0.24189 0.24940 0.25337 0.26333 0.26570 0.27271 0.27511 0.28015 0.28695 0.29080 0.29472 0.29511 0.30013 0.30360 0.30824 0.31838 0.31981 0.32532 0.32701 0.33283 0.34157 0.34257 0.34825 0.35192 0.35548 0.35931 0.36307 0.37001 0.37167 0.37429 0.38622 0.38754 0.39469 0.39837 0.40673 0.41026 0.41561 0.41917 0.42422 0.42571 0.43576 0.43930 0.44012 0.44303 0.44772 0.46409 0.46887 0.47794 0.48662 0.49682 0.49856 0.50470 0.50818 0.51501 0.51847 0.53316 0.53641 0.54963 0.55924 0.56865 0.57586 0.58009 0.59497 0.60252 0.62239 0.62306 0.63590 0.64680 0.66338 0.66742 0.67949 0.70936 0.72881 0.73247 0.74469 0.75359 0.75909 0.78469 0.79349 0.80880 0.81457 0.85031 0.85480 0.86746 0.88059 0.89123 0.89979 0.91292 0.91673 0.92086 0.93061 0.95539 0.96105 0.97446 0.97638 0.98446 1.00049 1.00627 1.02227 1.02790 1.03687 1.04195 1.04551 1.05241 1.05620 1.07243 1.07678 1.08457 1.09892 1.10947 1.11497 1.12959 1.13170 1.14223 1.15031 1.15876 1.16034 1.17405 1.18263 1.20287 1.22299 1.23418 1.26296 1.27176 1.28192 1.29473 1.33439 1.34266 1.35870 1.37821 1.39355 1.40398 1.42993 1.44430 1.44994 1.47611 1.53449 1.55181 1.58250 1.61129 1.78231 22.31056 22.42993 22.50484 22.50969 22.52339 22.54037 22.55296 22.57483 22.60615 22.62355 22.63279 22.67180 22.67875 22.68602 22.69771 22.70348 22.71447 22.72327 22.78612 31.49339 31.52452 31.55651 31.60372 41.55650 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 O N N N N 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 -0.266620 -0.130253 -0.399965 -0.671133 -0.399456 -0.094516 -0.433963 -0.362684 -0.409388 -0.386549 -0.367355 -0.385851 -0.379199 -0.381646 -0.387757 -0.499642 0.149304 0.471112 -0.350446 -0.451923 -0.360397 -0.354334 0.322268 -0.538134 0.207730 0.172843 0.234861 0.196600 0.230146 0.192226 0.196551 0.192393 0.185013 0.239824 0.183304 0.204750 0.187552 0.235727 0.201069 0.186514 0.184084 0.198854 0.190778 0.263402 0.202664 0.242803 0.295486 0.387660 0.204626 0.246645 0.229699 0.249306 0.239238 0.219731 0.220982 0.245467 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 O N N N N C C C C C C C C C C C C C C C C C C C -0.266620 -0.130253 -0.136563 0.012013 -0.194830 0.113214 -0.026260 0.064062 -0.020612 -0.009142 0.055773 0.006452 0.057597 -0.011047 0.001876 -0.054175 0.149304 0.471112 -0.103802 -0.222224 -0.111091 -0.115096 0.322268 0.148045 0.00000 1.19287365e+00 -1.60956290e+00 -2.74235611e-01 3.22363721e+02 -8.26031344e+00 2.21965919e+02 -1.42984181e+01 -1.11316403e+01 1.84146503e+02 -15.5859 -7.2453 -0.0007 -0.0004 0.0010 5.2477 11.2303 22.6804 27.5316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.7789 22.3220 27.3603 42.3143 55.7538 74.8089 80.7997 100.4725 104.6138 135.1502 147.8651 164.5642 181.9522 199.7682 204.5794 216.1786 231.0871 241.2735 262.3843 270.0710 276.7317 284.7498 319.8349 333.7977 341.9159 356.7777 366.2266 389.6698 416.5013 420.6766 433.8529 465.6448 471.5760 485.6365 508.4835 514.7489 525.4822 574.4272 617.6666 634.6192 668.2432 688.2382 703.5683 710.0976 715.4691 725.0649 745.0941 750.6059 780.7852 781.4429 808.3382 814.1421 821.8623 839.5113 846.3236 856.0842 876.3359 910.2873 932.3249 937.3346 957.1113 967.5358 969.8282 988.4305 996.0325 1001.9819 1003.9100 1018.5459 1035.5616 1053.9035 1073.6677 1077.5248 1090.5061 1094.2366 1099.9578 1101.6736 1111.0071 1112.2477 1118.6106 1131.3333 1155.3200 1156.0300 1171.7632 1175.6333 1183.5254 1188.3100 1207.3157 1218.1811 1227.6586 1230.8958 1248.3400 1258.0948 1278.5487 1289.4502 1295.6812 1296.6143 1302.4148 1308.8582 1326.3040 1334.6843 1342.2750 1345.7193 1349.4847 1350.9013 1355.2239 1358.2433 1362.2322 1375.8752 1388.9932 1416.8761 1419.1039 1432.2600 1435.8616 1453.2972 1454.2735 1458.0379 1463.7051 1464.6979 1467.0773 1470.1351 1473.6355 1478.4359 1484.1749 1486.7030 1492.6418 1503.0257 1571.0395 1584.9365 1609.7743 1624.6484 2898.5182 2926.3465 2948.4711 2950.3918 2958.0435 2961.0217 2962.8908 2966.5011 2970.3087 2978.7620 2984.3076 2987.3190 2998.5768 3003.4962 3017.7586 3019.4420 3029.7705 3044.9229 3048.4534 3054.4404 3060.6867 3066.6730 3068.8815 3118.3292 3124.5800 3130.0725 3159.4658 3165.7020 3247.0715 3369.7520 3429.5646 3644.6705 4.2617 3.4696 4.4440 3.7675 4.0563 4.5812 3.7235 3.6265 5.7725 2.7258 3.3452 3.7735 3.1894 2.9061 2.5652 2.4321 2.5816 1.3539 2.2063 2.8083 2.7604 2.9058 2.4392 2.4083 2.3846 1.8681 1.4281 2.5709 2.9641 4.3903 2.5057 2.8377 2.7633 2.8804 2.4162 2.7225 2.9928 3.1395 2.7911 5.5807 1.9982 5.5648 1.6490 2.1660 1.6095 1.2572 2.6332 1.8800 2.1677 1.9658 1.9288 1.5146 1.8560 1.6804 1.2453 1.8171 1.9347 2.3485 1.7085 1.6624 2.1697 1.6820 1.4135 7.0349 2.0968 2.3997 2.6061 2.1610 2.0443 2.1343 2.0358 2.7991 2.2347 2.6882 2.1819 1.4161 1.3980 1.2648 1.5738 2.2111 1.3583 1.3377 1.8846 1.2508 1.4550 1.6406 1.2791 2.0057 1.6153 3.4986 1.3840 1.2348 1.2358 1.2941 1.1433 1.1317 1.2827 1.2668 1.2957 1.4401 1.4721 1.4874 1.3775 1.4502 1.4133 1.4026 1.4130 1.2280 4.0052 3.0168 1.6075 1.1344 1.1715 1.2396 1.0825 1.0843 1.0916 1.2131 1.0502 1.1922 1.0744 1.1146 1.0883 1.1062 1.0901 2.4494 1.2003 7.0126 4.7421 6.4276 1.0702 1.0829 1.0609 1.0606 1.0331 1.0663 1.0668 1.0643 1.0675 1.0664 1.0699 1.0666 1.0982 1.0977 1.0886 1.0956 1.0980 1.1038 1.0877 1.0928 1.0960 1.0957 1.0956 1.0893 1.0991 1.0896 1.0937 1.0956 1.0646 1.0760 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5.6139 5.6083 5.8178 5.8341 5.8411 5.8852 5.9385 6.0298 5.9555 6.0072 6.0493 6.0710 6.0795 6.2410 6.3224 6.2894 6.4326 6.4692 6.6136 7.1987 7.4461 8.5164 0.0134 0.7236 0.3640 0.4279 0.8540 0.3611 1.7820 4.3445 0.8092 0.9447 2.1353 1.8288 7.5725 0.5990 1.9853 2.2696 10.9213 1.1514 1.5218 3.6320 4.3231 3.4834 4.2673 6.3379 16.0013 33.8880 113.7571 5.5865 0.9284 1.4504 0.4375 1.1379 3.2519 4.0522 18.0300 20.9528 1.4381 6.3242 38.9938 4.1972 14.1997 25.8501 9.8740 10.3601 45.5578 128.8743 11.4277 15.0290 4.4420 5.6628 21.4161 16.7950 13.8728 58.5806 0.6012 8.5063 14.1555 4.7267 1.2903 3.8437 27.7442 12.3072 3.7234 32.0493 24.2102 0.2643 10.0989 0.7435 39.8702 73.6203 17.0969 64.4529 2.8845 17.7414 16.7396 61.5786 17.7827 0.7529 15.8016 2.8614 11.1690 5.3610 17.5395 106.7744 27.4093 31.7823 21.9793 10.6283 52.0209 123.9763 15.6173 1.3516 1.7884 6.8161 0.2123 2.4923 2.5744 8.9063 43.3801 8.1845 8.6031 11.4625 1.6672 4.0094 2.8875 0.9776 3.2225 7.5141 19.4739 28.4685 102.7278 1.7051 7.2180 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