Gaussian 09 GINC-KIMIK2077 CBGUSER 000130095 EM64L-G09RevD.01 4-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 286.22279999999984 0 1 AuxInfo=1/0/N:23,12,20,21,10,11,18,19,7,8,14,15,16,17,9,22,13,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,20.2/rA:52ONNN2CCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;s7;s8;s10s11;s6;s2;s2;s3s14;s3s15;s13;s13;s18;s19;s3s4;s20s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15935.inp" -scrdir="/scratch/" chk=000130095.chk nprocshared=4 mem=3GB #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 000130095 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 6 41 9 14 15 16 17 22 22 52 6 7 8 24 9 13 10 25 26 11 27 28 29 30 12 31 32 12 33 34 35 36 18 19 16 37 38 17 39 40 42 43 44 45 20 46 21 47 23 48 23 49 50 51 1.4345 0.9693 1.4585 1.4694 1.4615 1.4573 1.4626 1.3534 1.29 1.026 1.5276 1.5346 1.5347 1.0986 1.547 1.5322 1.527 1.0971 1.0953 1.5269 1.0938 1.0946 1.0957 1.0976 1.5255 1.096 1.097 1.5256 1.0971 1.096 1.0957 1.0969 1.375 1.3749 1.5338 1.0953 1.0949 1.5304 1.098 1.0969 1.0975 1.0968 1.0974 1.0963 1.3947 1.0849 1.3949 1.0842 1.3949 1.0861 1.3947 1.0862 1.1029 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 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 6 9 9 14 16 16 17 22 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 25 5 5 5 11 11 27 2 2 2 6 6 29 7 7 7 12 12 31 8 8 8 12 12 33 10 10 10 11 11 35 6 6 18 2 2 2 16 16 37 2 2 2 17 17 39 3 3 3 14 14 42 3 3 3 15 15 44 13 13 20 13 13 21 18 18 23 19 19 23 3 3 4 20 20 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 41 14 15 15 17 22 22 52 7 8 24 8 24 24 5 9 13 9 13 13 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 18 19 19 16 37 38 37 38 38 17 39 40 39 40 40 14 42 43 42 43 43 15 44 45 44 45 45 20 46 46 21 47 47 23 48 48 23 49 49 4 50 50 21 51 51 109.715 111.684 111.9649 112.5679 116.9396 121.945 120.9553 109.4605 110.6788 110.6762 109.9903 110.8542 107.7102 106.8111 106.6617 108.1711 109.2506 112.5358 111.0692 109.0469 111.6613 110.7744 111.4277 108.3146 107.5889 106.8745 111.6643 111.4775 112.1745 106.5429 107.1335 107.5435 113.1344 106.8527 109.8828 111.0516 109.3883 106.2861 111.6453 109.676 109.4297 109.6026 109.4523 106.918 111.6565 109.4471 109.7345 109.3908 109.6251 106.8667 111.5735 109.6742 109.4299 109.6761 109.4201 106.9545 118.5231 118.5458 122.9311 114.6243 108.8695 112.6954 107.6907 103.3109 109.3925 109.4628 110.9964 110.6972 110.5389 108.0158 107.0656 110.8905 108.5565 111.5291 110.2376 108.9125 106.6272 111.849 109.0229 109.8152 109.215 109.2175 107.6245 118.5397 122.6809 118.779 118.528 123.7851 117.6868 119.9992 120.0127 119.988 120.0104 120.0253 119.9643 127.9697 113.5124 118.5162 119.9914 119.9989 120.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 41 41 41 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 17 17 17 22 22 22 16 16 16 22 22 22 16 16 17 17 52 52 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 1 1 1 5 5 5 13 13 13 1 1 5 5 9 9 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 19 19 6 6 18 18 2 2 2 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 13 13 46 46 13 13 47 47 18 18 48 48 19 19 49 49 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 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 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 5 9 13 6 29 30 6 29 30 16 37 38 16 37 38 17 39 40 17 39 40 14 42 43 14 42 43 15 44 45 15 44 45 4 50 4 50 3 50 1 9 13 1 9 13 1 9 13 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 18 19 18 19 18 19 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 20 46 20 46 21 47 21 47 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 23 48 23 48 23 49 23 49 21 51 21 51 20 51 20 51 -64.2608 57.0238 175.6072 -62.7275 59.791 174.6979 169.9936 -67.488 47.4189 -143.6195 95.7221 -25.8308 -16.6668 -137.3252 101.1219 -172.6114 65.099 -53.6534 60.5858 -61.7037 179.5439 49.2847 -71.9591 170.8534 -135.2755 103.4806 -13.7069 -6.2566 -127.141 115.1712 178.2556 57.3712 -60.3166 179.9397 0.4343 -4.8013 175.6933 -179.7439 -0.2601 -60.6078 -179.0728 58.3461 62.7007 -55.7643 -178.3454 -179.5092 62.0258 -60.5553 177.8385 57.0221 -61.8197 54.6329 -66.1835 174.9747 -61.889 177.2946 58.4528 -177.8244 63.1284 -57.5458 -54.6174 -173.6645 65.6613 62.4576 -56.5895 -177.2637 59.9576 -60.1918 -177.1931 177.5329 57.3835 -59.6178 -58.7553 -178.9047 64.094 177.3914 -2.5986 60.0043 -119.9857 -64.5727 115.4374 -54.805 -176.4887 66.5208 67.4349 -54.2488 -171.2392 -177.3707 60.9456 -56.0449 54.7753 -66.4922 176.5354 176.7108 55.4433 -61.5292 -68.4157 170.3168 53.3443 54.4694 176.1971 -66.7692 176.1955 -62.0768 54.9569 -66.8434 54.8843 171.918 -54.4584 -176.185 66.7859 66.8419 -54.8847 -171.9139 -176.2815 61.9919 -55.0372 179.9987 0.2259 -0.0118 -179.7847 179.9953 0.0933 0.0059 -179.8962 -37.4474 82.8014 -160.5391 83.8595 -155.8917 -39.2321 -160.444 -40.1952 76.4644 -49.1358 71.6371 -170.9079 73.4268 -165.8002 -48.3453 -169.7401 -48.9672 68.4878 0.0116 -179.9461 179.7935 -0.1642 0.0003 -179.9849 179.9083 -0.0769 -0.0059 -179.9859 179.9518 -0.0282 -0.0002 179.9799 179.985 -0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16970 LenP2D= 52825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.11D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00146 0.00337 0.00428 0.00499 0.00556 0.00571 0.00647 0.00684 0.00763 0.00831 0.00960 0.01190 0.01826 0.01896 0.01957 0.02149 0.02159 0.02164 0.02170 0.02223 0.02257 0.02310 0.02405 0.02498 0.03025 0.03043 0.03534 0.03684 0.03726 0.03917 0.04172 0.04247 0.04488 0.04631 0.04759 0.04842 0.04882 0.04933 0.05322 0.05463 0.05521 0.05556 0.05593 0.05665 0.05847 0.06050 0.06091 0.06447 0.06660 0.07221 0.07879 0.08036 0.08176 0.08185 0.08238 0.08253 0.08325 0.08708 0.08940 0.09011 0.09064 0.09206 0.09305 0.09842 0.10454 0.11181 0.12051 0.12155 0.12548 0.13274 0.14615 0.15533 0.15882 0.15998 0.16001 0.16006 0.16029 0.16053 0.16256 0.16561 0.17795 0.19708 0.20592 0.20783 0.21054 0.21724 0.21957 0.22019 0.22112 0.23184 0.23528 0.24028 0.24631 0.24997 0.26591 0.27388 0.27618 0.27833 0.28428 0.28525 0.29162 0.29672 0.29959 0.30138 0.30974 0.32856 0.33253 0.33521 0.33717 0.33899 0.33974 0.33987 0.34011 0.34015 0.34027 0.34034 0.34076 0.34115 0.34125 0.34140 0.34163 0.34231 0.34250 0.34285 0.34339 0.34497 0.34605 0.34934 0.35208 0.35262 0.35270 0.35293 0.35413 0.35492 0.35916 0.36516 0.37443 0.38649 0.42527 0.43255 0.43452 0.44026 0.46699 0.47119 0.47973 0.49705 0.53448 0.54350 0.69793 RFO step: Lambda=-6.66733906D-08. 1 2 0.00103560 0.00000069 0.00000175 0.00000172 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.80672 1.87112 2.74081 2.77047 2.79203 2.79195 2.79747 2.60946 2.49173 1.95694 2.98018 2.93450 2.93807 2.10216 2.99460 2.89462 2.92323 2.09445 2.08863 2.92787 2.09062 2.10111 2.10313 2.09592 2.91996 2.09268 2.09862 2.91931 2.09769 2.09302 2.09268 2.09723 2.68394 2.67529 2.91509 2.10414 2.09956 2.91183 2.10723 2.08885 2.10029 2.09246 2.09483 2.08622 2.66786 2.07303 2.67230 2.06524 2.67413 2.07131 2.67060 2.07147 2.09876 2.07074 1.88026 2.09859 2.11672 2.05584 2.06038 2.11897 2.10246 1.95765 1.94341 1.97744 1.86896 1.91801 1.88382 1.86765 1.90917 1.88679 1.85655 1.94300 1.95117 1.91407 1.95952 1.89116 1.91629 1.91862 1.91518 1.86030 1.95433 1.94089 1.90930 1.89792 1.88653 1.87228 2.05033 1.89092 1.90569 1.86716 1.88120 1.85962 1.94867 1.91422 1.90872 1.92486 1.90392 1.86131 1.94742 1.90385 1.91407 1.90477 1.92874 1.86288 1.93029 1.92854 1.90666 1.92422 1.90717 1.86568 2.09872 2.11430 2.06936 1.91853 1.98019 1.89996 1.90502 1.89434 1.86339 1.94229 1.94237 1.92490 1.89843 1.87903 1.87439 1.91367 1.93986 1.91307 1.89765 1.91369 1.88557 1.93301 1.92431 1.87614 1.91631 1.94077 1.87207 2.11004 2.09751 2.07564 2.10547 2.06929 2.10839 2.09717 2.09019 2.09583 2.10250 2.08777 2.09291 2.13456 1.95659 2.19203 2.08183 2.09963 2.10172 -1.19059 0.92784 2.98242 -1.33629 0.78041 2.79912 1.63549 -2.53100 -0.51229 -2.69094 1.45383 -0.61816 0.61466 -1.52376 2.68744 -2.61324 1.54941 -0.52904 0.36256 -1.75798 2.44675 0.45870 -1.63984 2.56022 -2.73903 1.44562 -0.63750 0.50920 -1.61536 2.63256 -2.57681 1.58182 -0.45345 -3.09769 0.04713 -0.01357 3.13124 3.14125 -0.00402 -1.09699 3.10211 0.95466 1.07559 -1.00850 3.12724 3.13062 1.04654 -1.10091 -3.12880 1.03208 -0.99330 0.94872 -1.17358 3.08423 -1.08223 3.07865 1.05327 -3.13770 1.01820 -1.04671 -0.95140 -3.07869 1.13959 1.08969 -1.03760 -3.10250 1.06167 -1.06731 -3.06133 -3.12416 1.03004 -0.96398 -0.95561 -3.08459 1.20458 3.00286 -0.18247 0.91988 -2.26546 -1.24391 1.85394 -0.96890 -3.10789 1.13986 1.13763 -1.00136 -3.03679 -3.10503 1.03917 -0.99626 0.97682 -1.12895 3.11979 3.12855 1.02278 -1.01166 -1.12745 3.04996 1.01552 0.96181 3.09739 -1.13799 3.09469 -1.05291 0.99490 -1.14975 0.98583 3.03364 -0.96673 -3.10483 1.13277 1.13850 -0.99960 -3.04519 -3.10129 1.04379 -1.00180 3.09813 -0.04341 -0.00083 3.14081 -3.09787 0.05335 0.00070 -3.13127 -1.04223 1.08183 3.13980 1.14002 -3.01911 -0.96113 -3.11847 -0.99441 1.06357 -0.94480 1.18444 -3.02972 1.20115 -2.95279 -0.88377 -3.05610 -0.92686 1.14216 -0.00133 -3.14062 3.14022 0.00093 0.00159 3.14109 3.13334 -0.01035 0.00360 -3.13780 -3.14031 0.00148 -0.00373 3.13767 3.13996 -0.00182 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 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0.00003 -0.00026 -0.00005 -0.00002 0.00003 0.00006 -0.00001 0.00000 -0.00007 0.00009 -0.00003 0.00012 -0.00012 0.00002 -0.00041 0.00009 0.00000 0.00026 0.00008 0.00002 0.00010 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00010 0.00001 0.00006 0.00004 0.00000 0.00001 0.00006 -0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00013 0.00009 0.00003 0.00012 -0.00005 0.00000 0.00007 -0.00006 -0.00009 -0.00023 0.00009 0.00010 0.00012 -0.00006 -0.00002 0.00001 -0.00005 0.00008 -0.00006 0.00000 0.00003 0.00010 -0.00002 -0.00003 -0.00010 0.00006 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00223 0.00238 0.00213 0.00006 0.00019 0.00027 0.00096 0.00109 0.00117 0.00133 0.00119 0.00133 0.00047 0.00032 0.00047 -0.00140 -0.00146 -0.00156 -0.00053 -0.00058 -0.00069 -0.00112 -0.00100 -0.00106 0.00026 0.00038 0.00031 0.00111 0.00120 0.00123 -0.00025 -0.00017 -0.00014 -0.00081 -0.00110 0.00060 0.00031 -0.00035 -0.00002 -0.00089 -0.00106 -0.00079 -0.00102 -0.00119 -0.00091 -0.00105 -0.00122 -0.00095 0.00013 0.00010 0.00010 0.00023 0.00021 0.00020 0.00029 0.00026 0.00026 -0.00058 -0.00075 -0.00080 -0.00050 -0.00067 -0.00073 -0.00055 -0.00072 -0.00078 -0.00044 -0.00049 -0.00067 -0.00028 -0.00033 -0.00051 -0.00038 -0.00043 -0.00062 -0.00060 -0.00091 -0.00072 -0.00103 -0.00062 -0.00094 0.00010 0.00008 0.00012 0.00008 0.00006 0.00010 0.00011 0.00009 0.00013 0.00034 0.00035 0.00030 0.00049 0.00050 0.00046 0.00050 0.00052 0.00047 -0.00024 -0.00026 -0.00028 -0.00022 -0.00024 -0.00026 -0.00026 -0.00027 -0.00030 0.00007 0.00011 0.00014 0.00005 0.00008 0.00011 0.00007 0.00011 0.00014 -0.00023 -0.00021 0.00008 0.00010 0.00024 0.00016 -0.00007 -0.00015 0.00036 0.00026 0.00025 0.00043 0.00032 0.00032 0.00032 0.00022 0.00022 -0.00025 -0.00028 -0.00031 -0.00020 -0.00024 -0.00027 -0.00019 -0.00023 -0.00026 -0.00003 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00011 0.00010 -0.00001 0.00000 -0.00007 -0.00005 0.00002 0.00001 0.00003 0.00002 2.80663 1.87112 2.74079 2.77045 2.79199 2.79193 2.79748 2.60944 2.49173 1.95695 2.98004 2.93451 2.93814 2.10217 2.99442 2.89469 2.92321 2.09447 2.08862 2.92782 2.09061 2.10114 2.10312 2.09593 2.91995 2.09267 2.09861 2.91932 2.09768 2.09301 2.09268 2.09721 2.68393 2.67522 2.91513 2.10411 2.09952 2.91177 2.10721 2.08890 2.10025 2.09248 2.09485 2.08620 2.66782 2.07302 2.67231 2.06524 2.67415 2.07131 2.67057 2.07147 2.09875 2.07074 1.88030 2.09862 2.11675 2.05590 2.06033 2.11904 2.10251 1.95760 1.94362 1.97733 1.86898 1.91785 1.88385 1.86766 1.90923 1.88687 1.85658 1.94305 1.95120 1.91381 1.95947 1.89114 1.91632 1.91868 1.91517 1.86030 1.95426 1.94099 1.90927 1.89804 1.88641 1.87229 2.04992 1.89101 1.90569 1.86741 1.88128 1.85964 1.94876 1.91420 1.90869 1.92484 1.90390 1.86130 1.94732 1.90386 1.91413 1.90480 1.92874 1.86288 1.93035 1.92849 1.90670 1.92421 1.90715 1.86567 2.09858 2.11439 2.06940 1.91866 1.98014 1.89996 1.90508 1.89428 1.86329 1.94206 1.94246 1.92500 1.89855 1.87897 1.87438 1.91367 1.93981 1.91315 1.89758 1.91368 1.88560 1.93311 1.92428 1.87611 1.91621 1.94083 1.87207 2.11003 2.09749 2.07567 2.10545 2.06931 2.10839 2.09716 2.09019 2.09584 2.10250 2.08775 2.09293 2.13458 1.95659 2.19201 2.08183 2.09961 2.10174 -1.18836 0.93022 2.98455 -1.33622 0.78060 2.79939 1.63645 -2.52991 -0.51112 -2.68961 1.45502 -0.61683 0.61512 -1.52344 2.68790 -2.61464 1.54796 -0.53060 0.36203 -1.75856 2.44607 0.45759 -1.64085 2.55916 -2.73876 1.44599 -0.63719 0.51031 -1.61416 2.63379 -2.57707 1.58165 -0.45359 -3.09850 0.04603 -0.01298 3.13155 3.14090 -0.00404 -1.09788 3.10105 0.95387 1.07457 -1.00969 3.12632 3.12957 1.04532 -1.10186 -3.12867 1.03218 -0.99321 0.94896 -1.17337 3.08443 -1.08194 3.07892 1.05353 -3.13828 1.01745 -1.04751 -0.95191 -3.07936 1.13886 1.08914 -1.03832 -3.10328 1.06123 -1.06779 -3.06200 -3.12444 1.02972 -0.96449 -0.95599 -3.08502 1.20396 3.00227 -0.18339 0.91916 -2.26649 -1.24453 1.85300 -0.96880 -3.10781 1.13998 1.13770 -1.00130 -3.03670 -3.10492 1.03926 -0.99614 0.97716 -1.12860 3.12010 3.12904 1.02328 -1.01121 -1.12695 3.05048 1.01599 0.96157 3.09713 -1.13827 3.09447 -1.05315 0.99464 -1.15001 0.98555 3.03334 -0.96665 -3.10472 1.13291 1.13855 -0.99951 -3.04507 -3.10122 1.04390 -1.00166 3.09790 -0.04362 -0.00075 3.14091 -3.09762 0.05351 0.00063 -3.13142 -1.04188 1.08208 3.14006 1.14045 -3.01878 -0.96081 -3.11815 -0.99419 1.06379 -0.94504 1.18416 -3.03003 1.20095 -2.95303 -0.88403 -3.05629 -0.92709 1.14190 -0.00137 -3.14060 3.14016 0.00093 0.00162 3.14110 3.13345 -0.01025 0.00358 -3.13780 -3.14037 0.00143 -0.00371 3.13767 3.14000 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.004535 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.843874e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 6 41 9 14 15 16 17 22 22 52 6 7 8 24 9 13 10 25 26 11 27 28 29 30 12 31 32 12 33 34 35 36 18 19 16 37 38 17 39 40 42 43 44 45 20 46 21 47 23 48 23 49 50 51 1.4852 0.9902 1.4504 1.4661 1.4775 1.4774 1.4804 1.3809 1.3186 1.0356 1.577 1.5529 1.5548 1.1124 1.5847 1.5318 1.5469 1.1083 1.1053 1.5494 1.1063 1.1119 1.1129 1.1091 1.5452 1.1074 1.1105 1.5448 1.11 1.1076 1.1074 1.1098 1.4203 1.4157 1.5426 1.1135 1.111 1.5409 1.1151 1.1054 1.1114 1.1073 1.1085 1.104 1.4118 1.097 1.4141 1.0929 1.4151 1.0961 1.4132 1.0962 1.1106 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 9 9 14 16 16 17 22 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 25 5 5 5 11 11 27 2 2 2 6 6 29 7 7 7 12 12 31 8 8 8 12 12 33 10 10 10 11 11 35 6 6 18 2 2 2 16 16 37 2 2 2 17 17 39 3 3 3 14 14 42 3 3 3 15 15 44 13 13 20 13 13 21 18 18 23 19 19 23 3 3 4 20 20 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 41 14 15 15 17 22 22 52 7 8 24 8 24 24 5 9 13 9 13 13 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 18 19 19 16 37 38 37 38 38 17 39 40 39 40 40 14 42 43 42 43 43 15 44 45 44 45 45 20 46 46 21 47 47 23 48 48 23 49 49 4 50 50 21 51 51 107.7309 120.2401 121.2791 117.7907 118.0511 121.4081 120.4619 112.1654 111.3492 113.299 107.0834 109.8937 107.9349 107.0086 109.3874 108.1053 106.3723 111.3256 111.7938 109.6682 112.2724 108.3555 109.7951 109.9288 109.732 106.5873 111.9751 111.2049 109.3948 108.7428 108.0902 107.2735 117.4751 108.3418 109.1881 106.9802 107.785 106.5482 111.6503 109.6766 109.3616 110.2865 109.0865 106.6451 111.579 109.0824 109.6684 109.1351 110.5086 106.735 110.5973 110.4972 109.2436 110.2496 109.2729 106.8953 120.2476 121.1405 118.5658 109.9239 113.4565 108.8596 109.1493 108.5375 106.7643 111.2848 111.2897 110.2885 108.772 107.6604 107.3949 109.6452 111.1457 109.6108 108.7271 109.6462 108.0351 110.7536 110.2546 107.4947 109.7965 111.1981 107.2619 120.8963 120.1786 118.9252 120.6343 118.5615 120.8019 120.1588 119.7589 120.0822 120.4643 119.6205 119.9151 122.3013 112.1046 125.5939 119.2803 120.2998 120.4199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 41 41 41 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 17 17 17 22 22 22 16 16 16 22 22 22 16 16 17 17 52 52 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 1 1 1 5 5 5 13 13 13 1 1 5 5 9 9 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 6 6 19 19 6 6 18 18 2 2 2 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 13 13 46 46 13 13 47 47 18 18 48 48 19 19 49 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 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 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 5 9 13 6 29 30 6 29 30 16 37 38 16 37 38 17 39 40 17 39 40 14 42 43 14 42 43 15 44 45 15 44 45 4 50 4 50 3 50 1 9 13 1 9 13 1 9 13 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 18 19 18 19 18 19 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 20 46 20 46 21 47 21 47 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 23 48 23 48 23 49 23 49 21 51 21 51 20 51 20 -68.2157 53.1614 170.8799 -76.5635 44.7141 160.378 93.7066 -145.0157 -29.3519 -154.1796 83.2983 -35.418 35.2172 -87.3049 153.9788 -149.7274 88.7749 -30.3118 20.7729 -100.7248 140.1885 26.2816 -93.956 146.6901 -156.9347 82.8277 -36.5262 29.1748 -92.553 150.8348 -147.6406 90.6316 -25.9806 -177.4845 2.7002 -0.7776 179.4071 179.9802 -0.2303 -62.8529 177.7378 54.6978 61.6267 -57.7826 179.1774 179.3715 59.9622 -63.0778 -179.2672 59.1339 -56.912 54.3579 -67.241 176.7131 -62.0073 176.3938 60.348 -179.7768 58.3383 -59.972 -54.5113 -176.3962 65.2935 62.4347 -59.4502 -177.7604 60.8292 -61.1523 -175.4012 -179.0013 59.0172 -55.2317 -54.7524 -176.7339 69.0172 172.0514 -10.455 52.7051 -129.8013 -71.2707 106.2229 -55.514 -178.0689 65.3093 65.1813 -57.3736 -173.9954 -177.905 59.5401 -57.0817 55.9677 -64.6841 178.7509 179.2528 58.601 -57.964 -64.5982 174.7501 58.185 55.1077 177.4672 -65.2019 177.3129 -60.3276 57.0034 -65.8758 56.4837 173.8147 -55.3894 -177.8936 64.9027 65.2315 -57.2727 -174.4764 -177.691 59.8047 -57.399 177.51 -2.4874 -0.0475 179.9551 -177.4946 3.0569 0.0402 -179.4083 -59.7156 61.984 179.8974 65.3183 -172.9821 -55.0687 -178.6749 -56.9753 60.9381 -54.1329 67.8636 -173.5901 68.8211 -169.1824 -50.6361 -175.1018 -53.1053 65.441 -0.0763 -179.9444 179.9211 0.053 0.0912 179.971 179.5273 -0.5929 0.2061 -179.7828 -179.9262 0.0848 -0.214 179.775 179.9067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.2529 3.5659 0.4513 4.8478 -159.7824 -131.3979 -130.6840 5.4415 13.7396 1.8350 -19.1610 9.2235 9.9374 5.4415 13.7396 1.8350 -107.7869 -46.3589 -3.7237 8.5012 31.8503 73.5871 21.8234 -12.5956 6.7189 -5.0732 -8969.6138 -2668.5516 -838.3051 149.5307 502.1338 17.3612 25.2711 15.7682 12.9633 -1909.9530 -1437.0674 -580.1669 5.4070 12.2926 31.8135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:23,12,20,21,10,11,18,19,7,8,14,15,16,17,9,22,13,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,20.2/rA:52ONNN2CCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;s7;s8;s10s11;s6;s2;s2;s3s14;s3s15;s13;s13;s18;s19;s3s4;s20s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4485897 0.1484764 0.1223858 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= 277 277 277 277 277 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16889 LenP2D= 52617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.020651589701 -979.105164941199 -0.084513351499 -979.422731517744 -0.317566576545 -979.344651073031 0.078080444714 -979.496442942633 -0.151791869603 -979.500597648361 -0.004154705728 -979.500824202013 -0.000226553652 -979.500902687301 -0.000078485288 -979.500906944827 -0.000004257526 -979.500980140997 -0.000073196170 -979.500985359618 -0.000005218621 -979.500985165979 0.000000193639 -979.500985413151 -0.000000247172 -979.500985422823 -0.000000009672 -979.500985423843 -0.000000001020 -979.500985423991 -0.000000000148 -979.500985424049 -0.000000000058 -979.500985424 17 9.760807535748e+02 -6.377037389099e+03 2.372621853170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27979590e+00 1.40294106e+00 1.77552611e-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 8 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 0.000478719 -0.019940660 0.030023967 -0.000123066 -0.007942475 -0.004101735 -0.007315908 0.000974058 -0.003175807 0.013674329 -0.016254320 -0.030047232 -0.007221020 0.004548040 -0.001685995 0.007286143 -0.004678156 -0.016590911 -0.007769323 -0.002715455 0.000970924 -0.009151624 0.004616908 -0.009596817 0.000823859 -0.005527560 -0.003635002 -0.002237297 0.000205844 0.000408297 -0.004258132 0.002097674 0.001251522 -0.005863565 0.001356839 -0.001054161 -0.005114747 0.053491219 0.011048451 0.019372430 -0.003838555 0.012752863 0.006600709 -0.005620184 0.004390210 0.003792644 0.000402752 -0.010659164 -0.000119436 -0.003667945 -0.007114214 -0.002386176 -0.015526914 -0.018474673 0.008981411 -0.018711670 0.020858230 -0.002166073 -0.006084638 -0.011658765 0.003139786 -0.007812773 0.007849592 0.003017087 0.010258427 0.034969229 0.002249482 -0.014215949 0.000191889 -0.000254972 -0.003263993 -0.007309403 0.005351174 0.001875084 0.004909806 0.005263605 -0.006175810 -0.000566426 0.007494366 0.002297036 -0.003619096 0.003667521 0.002153698 0.009771024 -0.009527258 0.015769147 0.001198319 0.000276510 -0.003532779 -0.004766610 -0.004622155 -0.004167745 0.004145418 -0.002826067 -0.002809153 -0.007510486 -0.001690122 -0.002131220 -0.007500346 -0.000755733 0.007731381 -0.000912666 -0.007604047 0.002627686 -0.000732691 0.001212478 0.002695876 0.007682962 -0.005428547 -0.000841969 0.003594521 -0.009674863 0.006796149 0.003087798 0.001292450 0.015084378 -0.003827325 -0.002370915 -0.002981586 -0.003361464 -0.003138006 0.015928732 0.000150757 -0.001581450 0.010154333 -0.001560977 0.002951924 -0.002245766 0.003380067 0.001610651 -0.005139883 -0.000613805 0.007259696 0.001902229 -0.005179522 -0.002213831 0.005612778 -0.004575788 -0.001715414 0.009367381 0.000980152 -0.000835892 -0.003728897 -0.005822433 0.002169985 -0.003627516 0.005388970 -0.009288161 0.006467249 0.006916981 0.001070683 -0.006827079 -0.000509632 0.008216160 -0.004404247 0.000241198 0.053491219 0.009275575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.534887098066 -979.534933810365 -0.000046712299 -979.534932563529 0.000001246836 -979.535219015518 -0.000286451990 -979.535222252650 -0.000003237131 -979.535219109138 0.000003143512 -979.535223728449 -0.000004619311 -979.535223829258 -0.000000100809 -979.535223830039 -0.000000000781 -979.535223830195 -0.000000000156 -979.535223830287 -0.000000000092 -979.535223830 11 9.744262708332e+02 -6.336950122765e+03 2.353729099958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758958 -14.009208 -13.979394 -13.947413 -9.957641 -9.947678 -9.931697 -9.927390 -9.924085 -9.915784 -9.912526 -9.908810 -9.903433 -9.902976 -9.902029 -9.901333 -9.900455 -9.896304 -9.893473 -9.892516 -9.887059 -9.884945 -9.878871 -0.929596 -0.872413 -0.828763 -0.774990 -0.770719 -0.751597 -0.707651 -0.693846 -0.670520 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1.249951 1.268974 1.278153 1.298079 1.318460 1.337345 1.348380 1.384396 1.403553 1.411064 1.414976 1.486610 1.507328 1.543439 1.561133 1.639955 1.834648 22.341056 22.435331 22.490176 22.508554 22.553113 22.567470 22.590933 22.603682 22.618873 22.623423 22.631111 22.658657 22.673360 22.684225 22.693605 22.696007 22.712233 22.737143 22.790919 31.494754 31.528775 31.559582 41.583160 29.117218 22.047049 22.048723 22.048792 15.959219 15.958386 15.958159 15.957599 15.958615 15.958391 15.957711 15.953764 15.955586 15.957907 15.954313 15.956043 15.955839 15.957279 15.954232 15.958183 15.958481 15.958197 15.957089 2.468929 1.786864 1.835353 1.652758 1.806050 1.341079 1.540425 1.476384 1.500059 1.590516 1.511648 1.493602 1.663191 1.443673 1.566727 1.423721 1.417189 1.473600 1.498132 1.480058 1.170790 1.368657 1.127635 1.105176 1.243126 1.175150 1.332702 1.143077 1.279113 1.186348 1.256946 1.384399 1.306121 1.161362 1.221086 1.192975 1.152500 1.192355 1.262250 1.223040 1.292991 1.182768 1.316266 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2.145254 2.258079 2.346503 2.239691 2.022605 2.083515 2.189710 2.180624 2.175354 2.260303 2.188439 2.208275 2.664795 2.104673 1.986514 2.158782 2.894344 2.392978 1.849446 2.067066 2.060028 2.095213 2.474859 1.887259 2.225592 2.576818 2.088502 2.271701 2.289026 2.452690 2.603274 2.745460 2.640748 2.683508 2.770033 2.639044 2.857990 2.962901 2.918702 2.935198 2.786932 2.751405 3.015603 2.962469 2.970195 3.022738 2.946335 2.920537 3.010944 2.843672 2.854261 2.796462 3.025975 3.060869 2.975072 2.747343 2.935614 2.770225 2.690064 2.678574 2.676961 2.675760 2.748612 2.749516 2.686382 2.685972 2.710356 2.706380 2.687098 2.799685 3.006511 2.951212 2.871377 2.825411 2.805928 2.741520 2.827699 2.952623 2.845943 2.879779 3.597764 2.955227 3.083541 3.590744 3.131020 3.189794 3.643393 5.163833 57.408698 57.399017 57.417452 57.407280 57.412370 57.407661 57.412566 57.402026 57.407264 57.393146 57.393771 57.395075 57.365157 57.392795 57.397354 57.397390 57.391134 57.390127 57.382294 80.074085 80.068681 80.070861 105.843378 9.744262708332D+02 PT32592.600S Tue Jul 4 21:08:40 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13222 0.85950 0.93296 0.93378 1.35627 1.04637 1.08185 0.51107 0.24958 0.35450 1.15930 0.83087 0.82725 0.74433 0.90853 1.23243 0.90306 0.04937 0.37602 0.00120 1.15907 0.83124 0.82264 0.61290 1.01097 1.13705 0.97407 0.11497 0.29160 0.07345 1.15970 0.83054 0.87637 0.77747 0.91391 0.93974 1.09524 0.10369 0.32481 0.32293 1.17427 0.81397 0.72079 0.59043 0.86895 0.86977 0.90809 -0.02185 0.00270 0.14711 1.17439 0.81364 0.73232 0.60828 0.91011 0.89624 0.73478 -0.00775 0.03589 -0.07107 1.17422 0.81415 0.72028 0.63374 0.86293 0.92153 0.90425 0.04730 0.20558 0.17124 1.17423 0.81412 0.72021 0.62969 0.89096 0.88205 0.91369 0.13053 0.12413 0.21187 1.17427 0.81399 0.72785 0.66631 0.81577 0.92189 0.92266 0.03617 0.22646 0.22396 1.17425 0.81420 0.72275 0.61542 0.88484 0.87454 0.91958 0.12089 0.09100 0.20868 1.17425 0.81419 0.72263 0.62135 0.86238 0.91404 0.90148 0.07326 0.17538 0.17957 1.17425 0.81426 0.72492 0.60175 0.90526 0.87361 0.89983 0.15006 0.07629 0.16984 1.17431 0.81374 0.75544 0.38469 0.79513 0.89681 0.93684 0.15542 -0.15139 -0.22229 1.17428 0.81410 0.73372 0.60494 0.88818 0.92978 0.83859 0.02305 0.16977 0.11235 1.17426 0.81415 0.73037 0.63570 0.85534 0.92468 0.88249 0.04642 0.19843 0.14856 1.17426 0.81416 0.72912 0.65229 0.85071 0.89688 0.91166 0.07924 0.17736 0.19380 1.17426 0.81420 0.73407 0.61700 0.90310 0.96508 0.79231 0.09510 0.20368 0.06967 1.17428 0.81398 0.74906 0.51411 0.79944 0.93307 0.92985 0.24014 0.07534 0.18682 1.17431 0.81396 0.75119 0.53886 0.77539 0.93099 0.94567 0.21442 0.03011 0.23189 1.17437 0.81407 0.75374 0.52619 0.77277 0.92652 0.92797 0.22219 0.04228 0.11445 1.17438 0.81407 0.75456 0.51898 0.76881 0.93038 0.92540 0.24125 0.02348 0.08727 1.17439 0.81442 0.78081 0.35276 0.85813 0.82545 0.91418 0.07645 0.17955 0.24515 1.17437 0.81412 0.75460 0.52160 0.77840 0.93994 0.90996 0.22444 0.14560 -0.01283 0.52139 0.26423 0.51550 0.26301 0.51906 0.24941 0.52304 0.25421 0.52279 0.29313 0.52419 0.26182 0.52017 0.26080 0.51991 0.27573 0.51950 0.28547 0.51895 0.28001 0.52030 0.27592 0.52037 0.27571 0.51881 0.28707 0.51889 0.22178 0.52554 0.32461 0.52295 0.29395 0.51859 0.24455 0.49789 0.17718 0.52212 0.26721 0.51702 0.24621 0.51348 0.23115 0.51701 0.26165 0.52322 0.24389 0.51686 0.20209 0.52178 0.25134 0.52181 0.25025 0.52144 0.30505 0.52093 0.24966 0.51307 0.25836 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 O 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 -0.458094 -0.032355 -0.027975 -0.344405 -0.074242 0.173160 -0.455212 -0.491479 -0.529340 -0.426146 -0.438530 -0.390075 0.461301 -0.288763 -0.410418 -0.479465 -0.368467 -0.416085 -0.406775 -0.274549 -0.238573 -0.221277 -0.250200 0.214375 0.221486 0.231527 0.222754 0.184079 0.213986 0.219038 0.204363 0.195029 0.201036 0.203781 0.203918 0.194124 0.259323 0.149848 0.183100 0.236861 0.324933 0.210671 0.236770 0.255374 0.221335 0.232889 0.281048 0.226884 0.227939 0.173510 0.229413 0.228567 0.00000 -9.94768 -9.93170 -9.92739 -9.92408 -9.91578 -9.91253 -9.90881 -9.90343 -9.90298 -9.90203 -9.90133 -9.90046 -9.89630 -9.89347 -9.89252 -9.88706 -9.88494 -9.87887 -0.92960 -0.87241 -0.82876 -0.77499 -0.77072 -0.75160 -0.70765 -0.69385 -0.67052 -0.66874 -0.66404 -0.66159 -0.61317 -0.59315 -0.57613 -0.54784 -0.54290 -0.53370 -0.52818 -0.50723 -0.49093 -0.47340 -0.46000 -0.45672 -0.44646 -0.44177 -0.42472 -0.41918 -0.40699 -0.40112 -0.39570 -0.39133 -0.38475 -0.38213 -0.38134 -0.37536 -0.36928 -0.36734 -0.36030 -0.34688 -0.34036 -0.33047 -0.32774 -0.32396 -0.32201 -0.31964 -0.31180 -0.30299 -0.30103 -0.29961 -0.29521 -0.29126 -0.27798 -0.27497 -0.26658 -0.26240 -0.25256 -0.22523 -0.22097 -0.21360 -0.18626 -0.16647 -0.14400 -0.03652 -0.03146 0.00299 0.03067 0.07514 0.07554 0.08037 0.08665 0.09157 0.09398 0.09807 0.10138 0.10893 0.11439 0.11473 0.12035 0.12637 0.12959 0.13295 0.13396 0.13792 0.13999 0.14218 0.14388 0.14668 0.15336 0.15736 0.16230 0.16598 0.17336 0.17457 0.17819 0.18309 0.18839 0.19343 0.19679 0.19903 0.20273 0.20360 0.20956 0.21280 0.21828 0.22122 0.22492 0.22936 0.23044 0.23595 0.23847 0.24151 0.24781 0.25638 0.26478 0.27074 0.27496 0.28262 0.29229 0.29476 0.30065 0.30380 0.30656 0.31558 0.32103 0.32427 0.32703 0.34043 0.34467 0.35154 0.35337 0.35861 0.35994 0.36596 0.37122 0.37277 0.37542 0.38422 0.39492 0.39704 0.40263 0.40828 0.41856 0.42027 0.42237 0.43358 0.43780 0.43855 0.45239 0.45469 0.46095 0.46496 0.47232 0.47617 0.48284 0.49108 0.49709 0.50634 0.50700 0.51435 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0.81416 0.75435 0.54203 0.78596 0.91953 0.89763 0.20849 0.14749 -0.00017 0.51591 0.30368 0.51095 0.27184 0.51486 0.25724 0.51800 0.27005 0.51363 0.30576 0.51545 0.26764 0.51470 0.27485 0.51486 0.28529 0.51361 0.29772 0.51328 0.29465 0.51510 0.28621 0.51528 0.28547 0.51324 0.29738 0.51312 0.26817 0.51484 0.29711 0.51522 0.28312 0.51459 0.24913 0.48994 0.17736 0.51315 0.27472 0.51395 0.27491 0.51270 0.24978 0.50596 0.23278 0.51812 0.25367 0.51165 0.20552 0.51645 0.25979 0.51610 0.25875 0.51449 0.30366 0.51588 0.25677 0.50604 0.26580 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 O 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 -0.474845 -0.084602 -0.060459 -0.381442 -0.016176 0.175034 -0.447634 -0.475568 -0.524432 -0.408818 -0.412163 -0.382256 0.386069 -0.359473 -0.361361 -0.384925 -0.384144 -0.409860 -0.397903 -0.257646 -0.228712 -0.174856 -0.243885 0.180410 0.217208 0.227902 0.211942 0.180601 0.216911 0.210442 0.199843 0.188674 0.192073 0.198693 0.199245 0.189378 0.218713 0.188050 0.201659 0.236284 0.332698 0.212132 0.211140 0.237517 0.261261 0.228204 0.282829 0.223752 0.225150 0.181848 0.227346 0.228153 0.00000 -8.32575633e-01 1.35732422e+00 -6.34604413e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1162 3.4500 -0.1613 4.0505 -147.4914 -131.5474 -136.1633 7.5100 8.5673 5.2038 -9.0907 6.8533 2.2374 7.5100 8.5673 5.2038 -7.1161 -50.7603 -5.5836 11.4183 61.8582 37.5832 2.7458 -15.9331 9.1067 2.7680 -8503.8769 -2566.2307 -737.8827 593.5694 143.9783 232.5283 -87.7649 -88.5184 -114.2618 -1947.6565 -1580.2653 -535.1047 -10.9554 -12.9954 93.2501 0 -979.5352238 8.981E-9 1.969E-5 -6.7587321,5.0952871,1.663445,5.5834654,6.3695521,3.8689222 C01 [X(C19H29N3O1)] -0.8325756 1.3573242 -0.0634604 @ 0.000035941 0.000023825 -0.000022376 0.000008028 -0.000004083 0.000055092 0.000040002 -0.000000459 -0.000063114 -0.000010367 -0.000007108 0.000001528 -0.000033699 -0.000030944 -0.000012156 0.000102033 0.000061111 0.000003034 -0.000003736 0.000006313 -0.000007064 0.000009851 0.000007280 -0.000003451 -0.000115011 -0.000030753 -0.000009654 0.000001275 0.000021067 -0.000001426 0.000009635 0.000016691 -0.000003189 0.000005736 -0.000000822 0.000006920 -0.000027817 -0.000043546 0.000021771 0.000024586 0.000021859 0.000008316 0.000002208 -0.000016254 -0.000042847 -0.000007848 -0.000010592 0.000027904 -0.000005929 0.000027081 0.000014313 -0.000008177 -0.000016060 -0.000005522 -0.000006526 0.000017278 -0.000004059 -0.000021143 0.000017727 0.000001254 -0.000007692 -0.000016483 -0.000018369 -0.000007808 -0.000021193 0.000015386 0.000004428 0.000001304 0.000025946 0.000007652 0.000001124 -0.000003503 0.000004914 0.000007201 0.000004417 -0.000005811 0.000007148 0.000003448 0.000001705 0.000001335 0.000003691 0.000002034 0.000002235 0.000005625 0.000020446 -0.000008044 -0.000016457 0.000016492 0.000012232 -0.000018913 0.000001535 0.000011214 0.000003883 0.000000905 0.000005340 0.000005012 0.000002170 0.000006311 0.000002394 0.000004389 0.000002528 -0.000004534 0.000004820 0.000006479 -0.000001134 0.000001842 0.000011474 -0.000004352 -0.000009402 -0.000002201 -0.000009448 0.000003466 -0.000017786 -0.000000919 -0.000019946 -0.000013786 0.000008867 0.000006531 -0.000010511 -0.000006071 -0.000018069 -0.000002694 0.000009454 0.000003889 -0.000014638 0.000000068 0.000005598 -0.000002003 0.000000198 -0.000008375 -0.000011351 0.000005684 -0.000003388 -0.000010912 0.000006094 0.000003731 0.000005997 0.000009174 0.000003038 0.000001480 0.000001023 -0.000004712 -0.000000559 0.000006158 -0.000006021 0.000004841 0.000006628 0.000002885 -0.000008621 -0.000009982 -0.000011577 -0.000000492 0.000005124 0.000001289 -0.000006578 0.000000136 286.22279999999984 AuxInfo=1/0/N:23,12,20,21,10,11,18,19,7,8,14,15,16,17,9,22,13,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,20.2/rA:52ONNN2CCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;s7;s8;s10s11;s6;s2;s2;s3s14;s3s15;s13;s13;s18;s19;s3s4;s20s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000130095 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:23,12,20,21,10,11,18,19,7,8,14,15,16,17,9,22,13,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,20.2/rA:52ONNN2CCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;s7;s8;s10s11;s6;s2;s2;s3s14;s3s15;s13;s13;s18;s19;s3s4;s20s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17807.inp" -scrdir="/scratch/" chk=000130095-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130095 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000658 0.000143 0.103080 0.023989 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.285537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.2595587922 288 668 288 86 86 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 52 52 52 1.00e+00 60 F C19H29N3O 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 0 286.22279999999984 AuxInfo=1/0/N:23,12,20,21,10,11,18,19,7,8,14,15,16,17,9,22,13,5,6,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,20.2/rA:52ONNN2CCCCCCCCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s6;s7;s8;s10s11;s6;s2;s2;s3s14;s3s15;s13;s13;s18;s19;s3s4;s20s21;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4485898 0.1484764 0.1223858 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= 19306 NPrTT= 96711 LenC2= 16889 LenP2D= 52617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.097374398207 -979.147903559410 -0.050529161203 -979.444448935696 -0.296545376286 -979.301259043104 0.143189892593 -979.526377547057 -0.225118503954 -979.534426398012 -0.008048850955 -979.534971362295 -0.000544964283 -979.535067416399 -0.000096054105 -979.535073049508 -0.000005633109 -979.535095315771 -0.000022266263 -979.535100869404 -0.000005553633 -979.535100299644 0.000000569761 -979.535100973647 -0.000000674003 -979.535100996703 -0.000000023056 -979.535100998105 -0.000000001402 -979.535100998287 -0.000000000182 -979.535100998345 -0.000000000058 -979.535100998 17 9.744268156549e+02 -6.336951198597e+03 2.353729723151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652372 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.97D+02 7.78D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 5.97D+01 2.71D+00. 156 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.60D-01 4.05D-02. 156 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.08D-05 6.47D-04. 75 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 5.44D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 7.74D-13 5.06D-08. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.10D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 706 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.397 -23.446 231.261 -13.158 -6.631 174.933 361.294 -60.114 410.527 -36.849 -23.967 354.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11647.100S Tue Jul 4 21:58:28 2017 -18.75893 -14.00919 -13.97936 -13.94741 -9.95765 -9.94768 -9.93170 -9.92738 -9.92408 -9.91576 -9.91251 -9.90880 -9.90342 -9.90299 -9.90203 -9.90133 -9.90045 -9.89631 -9.89346 -9.89252 -9.88707 -9.88495 -9.87887 -0.92959 -0.87240 -0.82875 -0.77499 -0.77072 -0.75160 -0.70765 -0.69384 -0.67052 -0.66873 -0.66404 -0.66159 -0.61317 -0.59314 -0.57613 -0.54784 -0.54290 -0.53370 -0.52817 -0.50723 -0.49093 -0.47339 -0.46000 -0.45672 -0.44645 -0.44176 -0.42472 -0.41917 -0.40698 -0.40113 -0.39570 -0.39133 -0.38475 -0.38213 -0.38134 -0.37535 -0.36928 -0.36734 -0.36030 -0.34688 -0.34036 -0.33047 -0.32774 -0.32396 -0.32201 -0.31964 -0.31180 -0.30299 -0.30103 -0.29961 -0.29522 -0.29126 -0.27798 -0.27497 -0.26658 -0.26239 -0.25256 -0.22522 -0.22096 -0.21358 -0.18626 -0.16646 -0.14399 -0.03651 -0.03145 0.00300 0.03067 0.07514 0.07555 0.08038 0.08666 0.09157 0.09399 0.09807 0.10138 0.10893 0.11439 0.11473 0.12037 0.12638 0.12959 0.13296 0.13397 0.13792 0.14000 0.14218 0.14389 0.14669 0.15337 0.15736 0.16230 0.16598 0.17337 0.17457 0.17821 0.18309 0.18839 0.19343 0.19681 0.19903 0.20273 0.20360 0.20957 0.21281 0.21827 0.22125 0.22493 0.22938 0.23045 0.23598 0.23851 0.24152 0.24782 0.25640 0.26481 0.27075 0.27498 0.28263 0.29230 0.29477 0.30065 0.30383 0.30657 0.31558 0.32106 0.32429 0.32707 0.34047 0.34469 0.35153 0.35339 0.35864 0.35996 0.36596 0.37123 0.37277 0.37541 0.38421 0.39493 0.39705 0.40264 0.40831 0.41857 0.42028 0.42240 0.43360 0.43783 0.43854 0.45240 0.45472 0.46096 0.46497 0.47233 0.47619 0.48284 0.49110 0.49710 0.50636 0.50701 0.51440 0.52536 0.54113 0.54600 0.56364 0.56642 0.58661 0.59154 0.59536 0.61843 0.62068 0.62723 0.64236 0.65061 0.66333 0.66811 0.68052 0.70139 0.71028 0.72502 0.74292 0.74944 0.76673 0.78496 0.81501 0.81850 0.85069 0.86015 0.86429 0.89564 0.89823 0.90781 0.91236 0.92172 0.92502 0.93399 0.94745 0.96361 0.96853 0.97089 0.97981 0.98296 1.00429 1.00834 1.01829 1.02479 1.03621 1.05530 1.06869 1.07752 1.08582 1.09309 1.10297 1.11182 1.11713 1.14501 1.14940 1.16283 1.16980 1.17623 1.18136 1.19065 1.19862 1.21137 1.22152 1.24638 1.24995 1.26898 1.27816 1.29810 1.31847 1.33736 1.34839 1.38440 1.40357 1.41106 1.41497 1.48660 1.50732 1.54342 1.56116 1.63996 1.83466 22.34106 22.43533 22.49017 22.50856 22.55312 22.56748 22.59095 22.60369 22.61887 22.62343 22.63112 22.65867 22.67336 22.68423 22.69360 22.69602 22.71223 22.73714 22.79093 31.49477 31.52877 31.55961 41.58318 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 O 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 -0.474998 -0.084567 -0.060503 -0.381392 -0.016810 0.175209 -0.447494 -0.475290 -0.523967 -0.408659 -0.412006 -0.382641 0.385679 -0.359367 -0.361341 -0.385012 -0.383999 -0.409605 -0.397561 -0.257753 -0.228796 -0.174846 -0.243783 0.180612 0.217177 0.227871 0.211946 0.180574 0.216803 0.210348 0.199844 0.188653 0.192038 0.198653 0.199313 0.189468 0.218636 0.188048 0.201616 0.236253 0.332685 0.212177 0.211129 0.237447 0.261221 0.228180 0.282586 0.223795 0.225174 0.181798 0.227302 0.228156 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 O N N N C C C C C C C C C C C C C C C C C C C -0.142313 -0.084567 -0.060503 -0.153236 0.163801 0.175209 -0.002445 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.6846 6.5204 27.6061 29.5455 42.6786 63.4494 75.1220 101.0512 107.5918 122.0172 185.6028 194.7192 208.2831 209.9458 222.9357 240.1230 245.4161 267.8593 278.7964 285.0718 297.4202 322.0859 334.8802 379.5793 395.9307 404.0815 424.0232 429.4038 465.6465 477.5279 488.3749 502.4461 564.4167 573.5002 616.9850 625.3352 668.9369 708.6106 722.8269 740.1142 750.6753 764.3366 767.8870 785.2450 810.6193 844.7015 851.2985 856.3827 860.7318 881.7677 892.0505 913.0175 926.2702 934.2674 970.5412 980.5108 986.8535 989.7320 989.9559 998.2670 1001.3616 1003.2197 1016.5746 1029.4538 1052.7354 1056.0716 1062.3300 1071.5860 1078.6063 1080.7775 1096.1423 1105.5896 1116.1438 1142.9815 1149.7899 1163.2473 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