Gaussian 09 GINC-KIMIK2123 CBGUSER 000033263 EM64L-G09RevD.01 2-May-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 322.2548999999998 0 1 AuxInfo=1/0/N:20,19,14,15,12,13,10,9,25,26,23,24,11,17,8,7,21,22,18,16,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:55ONN2N2CCC3C3CCC3CCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s6;s5;s6;s7s8;s5;s5;s6;s6;s1s7;s8;s2s16s17;s9;s10;s3;s4s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s1;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15545.inp" -scrdir="/scratch/" chk=000033263.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033263 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 16 51 3 4 18 21 22 7 9 12 13 8 10 14 15 11 16 11 17 19 27 28 20 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 18 18 44 45 46 47 48 49 50 22 23 24 25 52 26 53 26 54 55 1.365 0.9581 1.3396 1.3396 1.3848 1.3431 1.3432 1.4933 1.5774 1.5647 1.5671 1.5398 1.56 1.5494 1.5479 1.3949 1.3949 1.3713 1.3713 1.526 1.0915 1.099 1.5261 1.0983 1.0971 1.0792 1.0953 1.0976 1.0983 1.0971 1.097 1.09 1.0954 1.0967 1.0966 1.0973 1.0969 1.0951 1.3947 1.395 1.0813 1.0956 1.0938 1.0932 1.0952 1.0934 1.0937 1.4701 1.4073 1.4073 1.407 1.0825 1.4069 1.0825 1.4204 1.0893 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 4 2 2 7 7 7 9 9 12 8 8 8 10 10 14 5 5 11 6 6 11 5 5 5 19 19 27 6 6 6 20 20 29 7 7 8 5 5 5 32 32 33 5 5 5 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 1 1 7 8 8 18 2 2 16 9 9 9 45 45 46 10 10 10 48 48 49 3 3 22 4 4 21 21 21 25 22 22 26 23 23 26 24 24 25 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 51 4 18 18 21 22 9 12 13 12 13 13 10 14 15 14 15 15 11 16 16 11 17 17 19 27 28 27 28 28 20 29 30 29 30 30 8 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 7 18 18 18 44 44 16 17 17 45 46 47 46 47 47 48 49 50 49 50 50 22 23 23 21 24 24 25 52 52 26 53 53 26 54 54 25 55 55 114.8382 118.7574 120.6442 120.5983 102.4988 102.4991 112.8481 109.9767 115.3649 106.4293 106.9135 104.6352 111.2747 108.3709 113.8025 108.0606 108.7631 106.3055 119.1766 120.8172 120.0062 118.2941 118.1974 123.5085 114.497 113.814 108.7255 107.1258 107.2517 104.807 115.2478 109.1803 110.596 108.0625 107.8712 105.3998 118.2423 123.6489 118.1031 114.123 111.7799 110.146 108.8953 105.6251 105.7685 110.6289 109.8875 116.1686 107.1992 105.7086 106.7944 112.7611 111.1692 110.9713 107.4378 106.6732 107.5609 110.5525 111.8477 112.8563 106.4436 106.4526 108.3433 119.6476 120.3543 119.9981 118.242 122.2701 119.4878 120.7825 119.2144 120.003 109.5136 111.842 112.1649 107.4377 106.7629 108.8855 109.662 111.7181 111.8749 107.3814 107.443 108.5697 108.1259 129.6766 122.1975 108.1188 129.6834 122.1979 114.3859 123.3638 122.2503 114.3988 123.3553 122.2459 123.4228 118.4032 118.174 123.3971 118.414 118.1889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 4 18 3 18 3 3 4 4 2 2 2 2 9 9 12 12 13 13 7 7 7 12 12 12 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 9 9 9 12 12 12 10 10 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 5 5 16 16 5 5 11 11 6 6 17 17 6 6 11 11 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 7 7 8 8 44 44 3 3 23 23 3 3 22 22 4 4 21 21 21 21 52 52 22 22 53 53 23 23 54 54 1 1 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 3 3 4 4 18 18 18 18 21 21 22 22 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 18 21 21 22 22 16 17 16 17 22 23 21 24 11 16 11 16 11 16 19 27 28 19 27 28 19 27 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 17 11 17 11 17 20 29 30 20 29 30 20 29 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 8 31 8 31 1 18 1 18 7 31 7 31 18 44 18 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 17 2 17 2 16 2 16 4 24 4 24 25 52 25 52 26 53 26 53 26 54 26 54 25 55 25 55 24 55 24 55 -7.2219 172.6918 0.0031 179.865 -0.0168 -179.8788 179.9143 -0.0052 -0.2263 179.8541 0.0113 179.9956 0.0219 -179.9905 118.6679 -61.2828 0.0004 -179.9503 -118.0245 62.0248 -62.2834 61.4149 177.8105 58.4304 -177.8713 -61.4757 169.8376 -66.4641 49.9315 58.3649 -65.7621 176.9607 -64.1774 171.6956 54.4183 -177.1621 58.7108 -58.5664 169.4177 51.2423 -70.0974 -64.1907 177.634 56.2943 48.4493 -69.7261 168.9343 58.6775 -121.341 -59.9994 119.9821 -178.0223 1.9592 58.3811 -179.8166 -64.2805 177.244 -60.9537 54.5824 -67.7534 54.0489 169.585 64.1442 -56.5845 -176.2501 -56.5483 -177.277 63.0574 -173.1569 66.1144 -53.5512 -179.9436 61.6299 -60.8468 -55.2856 -173.7121 63.8112 60.8514 -57.5751 179.9482 -179.9583 0.9277 -0.0072 -179.1212 -0.1357 179.9503 179.914 0.0 179.989 -0.8471 0.0086 179.1725 -179.983 0.0043 -0.0025 179.9847 175.3873 56.4033 -66.2682 48.1799 -70.8041 166.5244 -63.8881 177.1279 54.4564 -179.9127 61.1544 -60.8041 57.6847 -61.2482 176.7933 -55.8082 -174.7411 63.3004 0.1739 -179.9072 -179.9127 0.0062 179.9152 -0.005 -0.0724 -179.9926 -0.0222 179.9891 179.9921 0.0034 -179.9826 0.0118 -0.0002 179.9941 -179.9918 0.0097 -0.0058 179.9957 -0.0001 179.9962 -179.9946 0.0017 0.0055 -179.9988 -179.996 -0.0003 -0.0027 -179.9985 -179.999 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19604 LenP2D= 59942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.74D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00216 0.00251 0.00257 0.00285 0.00306 0.00328 0.00400 0.00488 0.00623 0.00658 0.01409 0.01632 0.01745 0.01748 0.01882 0.01893 0.01923 0.01929 0.01985 0.01993 0.01995 0.02023 0.02115 0.02121 0.02230 0.02324 0.02388 0.02485 0.03184 0.03254 0.03676 0.03751 0.04333 0.04741 0.04790 0.04924 0.05133 0.05236 0.05259 0.05354 0.05397 0.05462 0.05473 0.05505 0.05549 0.05578 0.05591 0.05614 0.05640 0.05699 0.05906 0.06227 0.06655 0.08769 0.08882 0.12123 0.12532 0.14523 0.14651 0.15114 0.15483 0.15718 0.15781 0.15847 0.15867 0.15912 0.15950 0.15955 0.15976 0.15995 0.15999 0.15999 0.16000 0.16004 0.16008 0.16019 0.16031 0.16042 0.16052 0.16087 0.16182 0.16229 0.16408 0.16606 0.16676 0.18584 0.20521 0.21398 0.21841 0.22012 0.22123 0.22758 0.23277 0.24456 0.24541 0.24987 0.25154 0.25748 0.26484 0.26716 0.27182 0.27314 0.27663 0.28177 0.28814 0.29494 0.29934 0.30399 0.32556 0.33629 0.33813 0.33883 0.33925 0.33973 0.33990 0.34020 0.34038 0.34054 0.34089 0.34115 0.34165 0.34192 0.34202 0.34222 0.34273 0.34328 0.34399 0.34430 0.34558 0.34663 0.34787 0.34889 0.34900 0.35416 0.35580 0.35692 0.36180 0.36265 0.38236 0.38899 0.40875 0.40941 0.42376 0.43545 0.43849 0.44510 0.44648 0.46292 0.47412 0.49745 0.50371 0.51714 0.52224 0.53315 0.54011 0.54749 0.60793 0.65007 RFO step: Lambda=-2.16005275D-07. 1 2 3 0.00180823 0.00000155 0.00000000 0.00000104 0.00000005 0.00000005 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 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 2.64449 1.86700 2.61940 2.60666 2.71380 2.61513 2.61588 2.93676 2.98061 2.93660 2.95537 2.92230 2.96551 2.94777 2.92980 2.67267 2.70573 2.68485 2.66111 2.91581 2.10321 2.09452 2.91691 2.09660 2.09490 2.06501 2.08759 2.08763 2.08871 2.09095 2.08750 2.08876 2.08877 2.08877 2.09131 2.08943 2.08942 2.08668 2.67886 2.66478 2.06368 2.08840 2.08613 2.08799 2.08949 2.08746 2.08823 2.73707 2.69121 2.69109 2.64493 2.06715 2.64464 2.06702 2.72256 2.07059 2.07053 1.93454 2.04545 2.09775 2.13778 1.78235 1.78371 1.96130 1.95031 1.91229 1.86643 1.90942 1.86079 1.92444 1.90137 1.95853 1.88745 1.90933 1.88088 2.11843 2.12054 2.04373 2.09490 2.14212 2.04601 2.01793 1.94966 1.86167 1.89495 1.91406 1.81422 2.01650 1.87794 1.89828 1.91207 1.90163 1.85023 2.16560 2.05892 2.05861 1.96130 1.94960 1.90452 1.88985 1.88180 1.87356 1.92179 1.92418 1.97729 1.88734 1.88325 1.86698 1.94982 1.93428 1.92490 1.88221 1.88080 1.88973 1.91160 1.94349 1.96276 1.87728 1.88045 1.88523 2.16440 2.03025 2.08774 2.10513 2.12769 2.05036 2.10815 2.05757 2.11739 1.93013 1.94517 1.94410 1.88311 1.87821 1.88040 1.92997 1.95150 1.94044 1.87429 1.88317 1.88160 1.90551 2.26544 2.11223 1.90759 2.26233 2.11324 2.04387 2.11122 2.12809 2.04390 2.11008 2.12919 2.12697 2.08568 2.07054 2.12614 2.08640 2.07064 0.19893 -2.98587 -0.01493 -3.08688 0.01818 3.08841 -2.33881 0.78932 0.87622 -2.27883 0.00500 -3.13361 -0.01329 3.13609 2.18160 -0.99411 0.08330 -3.09241 -1.97506 1.13242 -0.81628 1.36235 -2.94944 1.32990 -2.77465 -0.80325 -2.94444 -0.76580 1.20559 1.07029 -1.05784 -3.12660 -1.08271 3.07234 1.00358 -3.12393 1.03112 -1.03764 -3.07955 1.12259 -0.96890 -0.92222 -3.00326 1.18843 1.09024 -0.99081 -3.08230 0.99226 -2.16849 -1.07648 2.04596 3.12539 -0.03535 1.06284 -3.07831 -1.08139 3.14008 -1.00107 0.99585 -1.09904 1.04299 3.03992 1.04539 -1.05406 3.13671 -1.04641 3.13732 1.04491 -3.10874 1.07499 -1.01742 -3.10518 1.10385 -1.01488 -0.96348 -3.03763 1.12682 1.08473 -0.98942 -3.10816 3.08981 -0.04071 -0.01911 3.13355 -0.02519 -3.12223 3.08368 -0.01336 -3.13409 -0.00357 0.02561 -3.12705 -3.12228 0.01587 0.00067 3.13882 -3.07600 1.11251 -0.98820 1.00055 -1.09413 3.08835 -0.97100 -3.06568 1.11680 -3.08435 1.11122 -0.99282 1.07501 -1.01260 -3.11664 -0.94190 -3.02951 1.14963 0.06625 -3.06141 -3.11654 0.03898 3.12256 -0.03257 -0.01573 3.11233 0.00550 3.14009 -3.13877 -0.00418 -3.14148 0.00111 0.00340 -3.13720 3.13483 -0.00846 0.00182 -3.14147 -0.00050 -3.14102 3.14008 -0.00043 0.00109 3.14117 -3.13879 0.00129 -0.00180 3.14129 3.13872 -0.00137 -0.00009 -0.00007 -0.00003 0.00005 0.00008 -0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00001 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0.00004 0.00014 0.00020 -0.00001 0.00006 0.00006 -0.00003 -0.00010 -0.00019 0.00007 0.00006 0.00024 0.00022 0.00069 0.00066 0.00065 0.00052 0.00049 0.00048 0.00059 0.00055 0.00055 0.00028 0.00026 0.00027 0.00033 0.00030 0.00031 0.00034 0.00032 0.00033 0.00004 0.00014 -0.00002 0.00007 -0.00014 -0.00023 -0.00013 -0.00022 0.00021 0.00017 0.00004 0.00000 -0.00022 -0.00015 -0.00001 0.00006 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00010 -0.00008 -0.00012 0.00023 0.00019 -0.00003 -0.00006 0.00006 -0.00003 -0.00002 -0.00005 -0.00007 0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00010 -0.00003 -0.00007 -0.00013 -0.00006 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00014 0.00000 -0.00006 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00012 -0.00007 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00013 0.00002 0.00003 -0.00003 0.00001 -0.00011 0.00020 0.00008 0.00000 -0.00015 0.00001 -0.00016 -0.00015 0.00008 -0.00005 -0.00002 0.00007 0.00007 -0.00006 0.00024 -0.00019 0.00001 0.00001 -0.00002 0.00006 -0.00034 -0.00003 0.00031 -0.00015 0.00015 0.00000 0.00007 -0.00012 0.00005 -0.00009 0.00010 0.00013 0.00000 -0.00013 0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00012 0.00006 0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00004 -0.00004 0.00003 0.00008 -0.00009 -0.00002 -0.00013 -0.00006 0.00021 0.00009 -0.00020 0.00011 0.00023 0.00000 -0.00023 0.00003 0.00006 -0.00018 0.00003 0.00010 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00006 0.00006 0.00010 -0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00005 -0.00005 0.00008 -0.00002 -0.00002 -0.00001 0.00003 -0.00340 -0.00287 0.00068 0.00049 -0.00117 -0.00097 -0.00015 -0.00013 -0.00035 -0.00033 0.00011 -0.00028 0.00113 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0.00002 -0.00023 -0.00003 -0.00005 0.00009 0.00008 -0.00010 -0.00019 0.00016 0.00007 0.00011 0.00020 0.00012 0.00021 -0.00010 -0.00007 -0.00030 0.00037 0.00020 0.00001 -0.00001 0.00006 0.00001 -0.00001 -0.00007 -0.00013 0.00004 0.00001 0.00003 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00012 -0.00006 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00012 0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00011 -0.00006 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00016 0.00005 0.00008 -0.00013 0.00006 -0.00018 0.00028 0.00009 -0.00009 -0.00017 -0.00001 -0.00011 -0.00013 0.00008 -0.00007 0.00001 0.00006 0.00005 0.00003 0.00013 -0.00017 -0.00002 0.00003 -0.00001 0.00012 -0.00033 -0.00008 0.00045 -0.00025 0.00008 0.00003 0.00003 -0.00011 0.00003 -0.00004 0.00008 0.00009 0.00003 -0.00012 -0.00004 0.00004 0.00000 -0.00002 0.00007 -0.00006 0.00005 -0.00009 0.00001 0.00006 -0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00007 -0.00004 -0.00002 -0.00014 -0.00008 0.00023 0.00008 -0.00018 0.00011 0.00018 0.00005 -0.00023 0.00001 0.00015 -0.00020 0.00002 0.00008 -0.00006 0.00001 0.00005 0.00002 0.00002 -0.00005 -0.00005 -0.00003 -0.00005 0.00008 0.00013 -0.00003 -0.00009 0.00002 -0.00004 0.00002 0.00006 -0.00002 -0.00004 -0.00007 0.00011 -0.00005 -0.00001 0.00000 0.00001 -0.00353 -0.00306 0.00076 0.00079 -0.00112 -0.00115 0.00071 0.00064 0.00074 0.00066 -0.00006 -0.00025 0.00098 0.00044 0.00124 0.00100 0.00121 0.00097 0.00135 0.00111 0.00020 0.00063 0.00051 0.00037 0.00079 0.00068 0.00014 0.00056 0.00045 -0.00004 -0.00002 0.00002 -0.00032 -0.00030 -0.00026 -0.00017 -0.00015 -0.00011 0.00048 0.00042 0.00051 0.00076 0.00070 0.00079 0.00049 0.00044 0.00052 0.00066 0.00096 0.00068 0.00098 0.00061 0.00091 0.00049 0.00057 0.00062 0.00052 0.00060 0.00065 0.00062 0.00070 0.00075 0.00026 0.00020 0.00018 0.00037 0.00030 0.00029 0.00026 0.00019 0.00018 0.00000 -0.00009 -0.00006 -0.00016 -0.00025 -0.00022 -0.00009 -0.00018 -0.00014 -0.00017 -0.00048 0.00005 -0.00025 0.00041 -0.00006 0.00018 -0.00029 0.00042 0.00073 0.00013 0.00044 -0.00037 -0.00036 -0.00008 -0.00007 0.00245 0.00232 0.00243 0.00244 0.00230 0.00242 0.00223 0.00210 0.00222 0.00108 0.00103 0.00104 0.00100 0.00095 0.00096 0.00092 0.00086 0.00088 -0.00017 -0.00009 0.00027 0.00034 -0.00007 -0.00015 -0.00009 -0.00016 -0.00061 -0.00012 -0.00044 0.00005 0.00017 0.00011 -0.00005 -0.00010 0.00062 0.00039 0.00002 -0.00021 -0.00002 0.00001 0.00003 0.00007 -0.00010 -0.00019 0.00013 0.00004 0.00010 0.00020 0.00007 0.00016 2.64440 1.86693 2.61910 2.60703 2.71400 2.61514 2.61587 2.93682 2.98062 2.93660 2.95530 2.92218 2.96555 2.94779 2.92983 2.67266 2.70567 2.68480 2.66110 2.91578 2.10309 2.09446 2.91692 2.09657 2.09490 2.06501 2.08762 2.08762 2.08872 2.09098 2.08749 2.08877 2.08876 2.08877 2.09132 2.08940 2.08941 2.08671 2.67899 2.66480 2.06364 2.08839 2.08610 2.08803 2.08950 2.08746 2.08824 2.73696 2.69116 2.69111 2.64491 2.06716 2.64460 2.06704 2.72260 2.07058 2.07053 1.93438 2.04549 2.09782 2.13765 1.78241 1.78353 1.96158 1.95040 1.91220 1.86625 1.90942 1.86068 1.92432 1.90145 1.95846 1.88746 1.90940 1.88094 2.11846 2.12067 2.04357 2.09489 2.14215 2.04600 2.01805 1.94933 1.86159 1.89540 1.91381 1.81430 2.01652 1.87797 1.89817 1.91210 1.90159 1.85031 2.16569 2.05895 2.05849 1.96126 1.94964 1.90452 1.88983 1.88187 1.87350 1.92184 1.92410 1.97730 1.88740 1.88323 1.86696 1.94984 1.93430 1.92485 1.88224 1.88076 1.88976 1.91161 1.94349 1.96275 1.87735 1.88041 1.88521 2.16427 2.03017 2.08797 2.10521 2.12750 2.05047 2.10834 2.05761 2.11716 1.93015 1.94532 1.94390 1.88313 1.87829 1.88034 1.92999 1.95154 1.94046 1.87430 1.88312 1.88154 1.90548 2.26538 2.11231 1.90771 2.26230 2.11315 2.04390 2.11118 2.12811 2.04397 2.11007 2.12915 2.12690 2.08580 2.07049 2.12614 2.08639 2.07065 0.19540 -2.98894 -0.01417 -3.08609 0.01706 3.08726 -2.33810 0.78995 0.87696 -2.27817 0.00494 -3.13387 -0.01231 3.13653 2.18284 -0.99310 0.08451 -3.09144 -1.97371 1.13353 -0.81608 1.36298 -2.94892 1.33027 -2.77385 -0.80257 -2.94430 -0.76524 1.20604 1.07026 -1.05786 -3.12658 -1.08303 3.07204 1.00332 -3.12410 1.03096 -1.03775 -3.07907 1.12301 -0.96839 -0.92146 -3.00256 1.18922 1.09073 -0.99037 -3.08178 0.99292 -2.16752 -1.07580 2.04694 3.12600 -0.03444 1.06333 -3.07774 -1.08077 3.14060 -1.00048 0.99650 -1.09842 1.04370 3.04067 1.04565 -1.05386 3.13689 -1.04605 3.13762 1.04519 -3.10849 1.07518 -1.01725 -3.10518 1.10377 -1.01494 -0.96364 -3.03788 1.12660 1.08464 -0.98960 -3.10831 3.08964 -0.04119 -0.01906 3.13330 -0.02478 -3.12230 3.08387 -0.01365 -3.13368 -0.00285 0.02575 -3.12661 -3.12265 0.01551 0.00059 3.13875 -3.07355 1.11483 -0.98577 1.00298 -1.09183 3.09076 -0.96877 -3.06358 1.11901 -3.08327 1.11225 -0.99178 1.07601 -1.01166 -3.11568 -0.94099 -3.02865 1.15051 0.06608 -3.06151 -3.11628 0.03932 3.12249 -0.03271 -0.01582 3.11217 0.00488 3.13996 -3.13921 -0.00413 -3.14132 0.00122 0.00335 -3.13730 3.13545 -0.00806 0.00184 3.14151 -0.00053 -3.14100 3.14011 -0.00036 0.00099 3.14098 -3.13866 0.00133 -0.00170 3.14149 3.13879 -0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000018 0.008598 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.497006e-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 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 16 51 3 4 18 21 22 7 9 12 13 8 10 14 15 11 16 11 17 19 27 28 20 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 18 18 44 45 46 47 48 49 50 22 23 24 25 52 26 53 26 54 55 1.3994 0.988 1.3861 1.3794 1.4361 1.3839 1.3843 1.5541 1.5773 1.554 1.5639 1.5464 1.5693 1.5599 1.5504 1.4143 1.4318 1.4208 1.4082 1.543 1.113 1.1084 1.5436 1.1095 1.1086 1.0928 1.1047 1.1047 1.1053 1.1065 1.1047 1.1053 1.1053 1.1053 1.1067 1.1057 1.1057 1.1042 1.4176 1.4101 1.0921 1.1051 1.1039 1.1049 1.1057 1.1046 1.105 1.4484 1.4241 1.4241 1.3996 1.0939 1.3995 1.0938 1.4407 1.0957 1.0957 -DE/DX = -0.0001|-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 = -0.0001|-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 A102 16 3 3 4 2 2 7 7 7 9 9 12 8 8 8 10 10 14 5 5 11 6 6 11 5 5 5 19 19 27 6 6 6 20 20 29 7 7 8 5 5 5 32 32 33 5 5 5 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 1 1 7 8 8 18 2 2 16 9 9 9 45 45 46 10 10 10 48 48 49 3 3 22 4 4 21 21 21 25 22 22 26 23 23 26 24 24 25 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 51 4 18 18 21 22 9 12 13 12 13 13 10 14 15 14 15 15 11 16 16 11 17 17 19 27 28 27 28 28 20 29 30 29 30 30 8 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 7 18 18 18 44 44 16 17 17 45 46 47 46 47 47 48 49 50 49 50 50 22 23 23 21 24 24 25 52 52 26 53 53 26 54 54 25 55 55 110.8408 117.1955 120.192 122.4858 102.1214 102.1992 112.3741 111.7445 109.5664 106.9383 109.402 106.6154 110.2625 108.9405 112.2152 108.1431 109.3966 107.7667 121.3773 121.4981 117.0974 120.0291 122.7346 117.2277 115.6191 111.7074 106.666 108.5727 109.6676 103.9469 115.5368 107.598 108.7636 109.5536 108.9556 106.0106 124.0795 117.9677 117.9499 112.3742 111.7039 109.1207 108.2804 107.8192 107.3471 110.1105 110.2476 113.2903 108.1366 107.9021 106.9703 111.7167 110.8259 110.2887 107.8428 107.7621 108.2735 109.5268 111.3535 112.4578 107.5602 107.7417 108.0158 124.0112 116.3246 119.6184 120.6151 121.9075 117.4771 120.7882 117.8899 121.3173 110.5884 111.45 111.3887 107.8943 107.6136 107.7391 110.5794 111.8126 111.1788 107.3888 107.8977 107.8075 109.1779 129.8 121.022 109.2966 129.622 121.0799 117.1053 120.9641 121.9306 117.1071 120.899 121.9938 121.8662 119.5008 118.633 121.8191 119.5417 118.6391 -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 = 0.0001|-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 = 0.0001|-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 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 51 51 4 18 3 18 3 3 4 4 2 2 2 2 9 9 12 12 13 13 7 7 7 12 12 12 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 9 9 9 12 12 12 10 10 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 5 5 16 16 5 5 11 11 6 6 17 17 6 6 11 11 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 7 7 8 8 44 44 3 3 23 23 3 3 22 22 4 4 21 21 21 21 52 52 22 22 53 53 23 23 54 1 1 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 3 3 4 4 18 18 18 18 21 21 22 22 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 18 21 21 22 22 16 17 16 17 22 23 21 24 11 16 11 16 11 16 19 27 28 19 27 28 19 27 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 17 11 17 11 17 20 29 30 20 29 30 20 29 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 8 31 8 31 1 18 1 18 7 31 7 31 18 44 18 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 17 2 17 2 16 2 16 4 24 4 24 25 52 25 52 26 53 26 53 26 54 26 54 25 55 25 55 24 55 24 11.3978 -171.078 -0.8555 -176.865 1.0419 176.9527 -134.0042 45.2245 50.2039 -130.5673 0.2862 -179.5429 -0.7612 179.6849 124.9966 -56.9581 4.7728 -177.1818 -113.1627 64.8827 -46.7696 78.057 -168.9902 76.1978 -158.9755 -46.0227 -168.7039 -43.8773 69.0755 61.3234 -60.6098 -179.1411 -62.0345 176.0323 57.501 -178.9882 59.0786 -59.4527 -176.4453 64.3197 -55.5141 -52.8391 -172.0741 68.0921 62.466 -56.769 -176.6028 56.852 -124.2451 -61.678 117.2249 179.0717 -2.0254 60.8962 -176.3744 -61.9589 179.9132 -57.3573 57.0581 -62.9703 59.7592 174.1746 59.8964 -60.3933 179.7202 -59.955 179.7553 59.8688 -178.1179 61.5924 -58.2942 -177.9138 63.2462 -58.1485 -55.2033 -174.0434 64.5619 62.1502 -56.6899 -178.0846 177.033 -2.3327 -1.0949 179.5394 -1.4434 -178.8907 176.6821 -0.7652 -179.5704 -0.2046 1.4674 -179.1667 -178.8932 0.9091 0.0386 179.8409 -176.2419 63.7419 -56.6198 57.3271 -62.6891 176.9492 -55.6343 -175.6505 63.9878 -176.7204 63.6683 -56.8845 61.5936 -58.0177 -178.5705 -53.9671 -173.5784 65.8688 3.796 -175.406 -178.5647 2.2333 178.9097 -1.8659 -0.9011 178.3233 0.3149 179.9137 -179.8383 -0.2395 -179.9937 0.0634 0.1946 -179.7483 179.6124 -0.4845 0.104 180.0071 -0.0289 -179.967 179.9134 -0.0247 0.0625 179.9758 -179.8394 0.0739 -0.1032 179.9827 179.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2548999999998 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.9298 1.2259 -0.3268 3.1927 -139.7206 -144.2065 -160.1190 -4.6874 1.3348 -2.8112 8.2947 3.8089 -12.1036 -4.6874 1.3348 -2.8112 152.3606 27.7838 -1.5131 15.2163 9.3996 -4.6912 12.3541 6.2643 -3.6840 -1.7549 -8809.8157 -4252.8537 -1049.0326 -30.6642 20.9441 -29.2317 -39.8721 15.8523 -6.7002 -2177.0395 -1886.2727 -914.5789 -41.4725 6.1758 -4.5852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:20,19,14,15,12,13,10,9,25,26,23,24,11,17,8,7,21,22,18,16,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:55ONN2N2CCC3C3CCC3CCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s6;s5;s6;s7s8;s5;s5;s6;s6;s1s7;s8;s2s16s17;s9;s10;s3;s4s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s1;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2685954 0.1286852 0.0982082 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= 305 305 305 308 309 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19437 LenP2D= 59147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 305 305 306 306 307 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1093.04674676616 -1093.06874952576 -0.022002759593 -1093.48770303573 -0.418953509970 -1093.39931497177 0.088388063960 -1093.66337557391 -0.264060602144 -1093.67318651826 -0.009810944355 -1093.67484500026 -0.001658481994 -1093.67509331127 -0.000248311014 -1093.67511251831 -0.000019207039 -1093.67511685377 -0.000004335460 -1093.67492849727 0.000188356500 -1093.67492855085 -0.000000053580 -1093.67492904126 -0.000000490413 -1093.67492925948 -0.000000218220 -1093.67492936419 -0.000000104703 -1093.67492936744 -0.000000003254 -1093.67492936776 -0.000000000319 -1093.67492936780 -0.000000000039 -1093.67492936786 -0.000000000058 -1093.67492937 19 1.089857620010e+03 -7.308251262994e+03 2.742323267758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 4160749568 MDV= 2874087804 LenX= 2874087804 LenY= 2873986239 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15265649e+00 4.82319774e-01 -1.28580036e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033933318 -0.000293175 0.002274566 -0.025734907 0.005727812 -0.001183349 -0.005541967 -0.032759724 0.005278971 0.005560703 0.025043572 -0.003730044 -0.027678502 0.033542500 0.000480841 -0.007376876 -0.008050756 0.005068531 -0.021893226 -0.000563056 -0.002973840 -0.015364300 -0.059819568 0.007061005 -0.008859130 -0.002740130 0.002228161 0.002377382 0.000878384 -0.000510375 0.004881448 0.013090430 -0.003526781 -0.000443860 0.009324015 -0.003272530 -0.004412755 -0.010361617 -0.001835599 -0.001518164 -0.000555625 0.002405835 -0.000435983 0.000993750 -0.001662994 -0.005088216 0.009227455 -0.003062898 0.014196286 0.005491803 -0.000470548 -0.005296063 -0.004077759 0.001931077 0.001803675 0.001414256 0.005401540 -0.000716211 -0.000668300 -0.003181977 0.023039154 0.011102681 -0.001818889 0.022017115 -0.014444399 0.002262749 0.013627234 0.014620262 -0.002350899 0.013905860 -0.014899648 0.002411880 -0.001033894 -0.015971175 0.002570106 -0.000974502 0.016191350 -0.002609512 0.010635084 0.000206100 -0.002360811 -0.004056126 0.003789571 -0.005708237 -0.002685943 -0.005760299 0.004797460 -0.004748075 0.006805636 0.002307333 -0.005357987 0.003813597 -0.000522572 0.001502737 -0.003750247 0.003512776 0.000249293 -0.004568516 -0.003233755 -0.000151437 0.006642211 -0.000553334 -0.004256848 0.003191841 0.002306546 0.000331460 -0.003740034 -0.004733623 0.011011076 0.003620188 -0.000308968 -0.004187625 0.005656692 -0.001703364 0.003887377 0.001492509 0.004284513 -0.002669442 -0.006344820 0.000380257 -0.005597819 -0.003180724 0.000296836 0.003841138 0.001958974 0.004077590 0.004798448 -0.000136325 -0.004423972 0.004154250 -0.001853463 0.000146117 0.001882400 0.004124852 0.005456867 0.002380378 -0.006536985 0.001790954 -0.006475056 -0.002233535 0.000613244 -0.003964340 -0.001824050 -0.006063368 0.005732272 -0.004519387 -0.000814488 0.004368752 0.005704155 -0.001172509 -0.020731578 0.016035634 -0.005561791 -0.001085984 -0.006770481 0.001088797 -0.001385478 0.006730011 -0.001084491 0.004799019 -0.001576625 0.000255068 0.004806436 0.001580180 -0.000254101 0.059819568 0.009809877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.71074414418 -1093.71075846159 -0.000014317413 -1093.71075753832 0.000000923274 -1093.71075859331 -0.000001054989 -1093.71075863129 -0.000000037984 -1093.71075864986 -0.000000018563 -1093.71075865149 -0.000000001633 -1093.71075865156 -0.000000000068 -1093.71075865164 -0.000000000085 -1093.71075865 9 1.088096998164e+03 -7.221063078094e+03 2.699745830134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 4160749568 MDV= 2874087804 LenX= 2874087804 LenY= 2873986239 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789995 -14.108826 -14.027648 -14.027635 -9.973619 -9.950581 -9.936184 -9.931423 -9.930666 -9.921093 -9.917948 -9.912245 -9.909924 -9.909692 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15.953988 15.956870 15.956539 15.952150 15.952084 15.956248 15.955788 15.958149 15.957103 15.956346 15.955957 15.957270 1.946912 2.554804 2.108064 1.744657 1.517046 1.380180 1.479440 1.535624 1.505988 1.638904 1.586943 1.636702 1.453043 1.335421 1.361614 1.659002 1.498495 1.399876 1.499193 1.554333 1.566957 1.452762 1.501761 1.639993 1.462176 1.596588 1.504829 1.374806 1.122238 1.314782 1.059724 0.984133 1.202989 1.062647 1.058664 1.224221 1.557987 1.093815 1.074944 1.178988 1.173801 1.203117 1.156884 1.183342 1.192474 1.108742 1.225192 1.200489 1.445062 1.373332 1.375000 1.302197 1.252561 1.184319 1.308856 1.356496 1.252506 1.250980 1.440807 1.407094 1.439316 1.396372 1.376107 1.928426 1.306229 1.965452 1.376777 1.471045 1.685906 1.834894 1.547467 1.668670 1.613757 1.814653 1.601807 1.215817 1.723952 1.155148 1.148880 1.531102 1.660670 1.122740 1.229198 1.328455 1.269084 1.696940 1.374923 1.324795 1.414747 1.175920 1.292057 1.067511 1.306101 1.387434 1.041874 1.105172 1.339851 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2.654983 2.596931 2.714777 2.954014 2.888727 2.808346 2.929477 2.971832 2.968572 2.952889 2.953858 2.886241 2.872968 2.797523 2.845152 3.014856 2.923310 2.747723 2.801786 2.658343 2.767987 2.716897 2.718639 2.704926 2.679868 2.893092 2.670104 2.750339 2.833624 2.730049 2.714416 2.740980 2.703727 2.687240 2.709439 2.670047 2.898276 2.601044 2.869867 2.857463 2.711183 2.781322 2.836831 2.749631 2.874410 2.893413 2.792367 3.035885 2.808709 2.964404 3.212381 3.207003 3.428281 3.969721 3.954294 3.804603 3.142455 5.145471 57.415756 57.409585 57.413833 57.412650 57.407098 57.400739 57.400263 57.409189 57.399105 57.397425 57.397685 57.399898 57.400699 57.392680 57.398887 57.388728 57.393894 57.399967 57.390462 57.401699 57.381360 57.389047 80.089643 80.046985 80.065348 105.843688 1.088096998164D+03 PT31166.400S Tue May 2 21:17:28 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13220 0.85947 0.94536 0.87797 1.22001 1.00175 1.27613 0.36711 0.17903 0.48778 1.15930 0.83067 0.85710 0.68943 1.02507 0.94090 1.09660 0.14547 0.11927 0.38088 1.15987 0.83002 0.89878 0.81536 0.94721 1.00583 0.93560 0.00264 0.17588 0.28456 1.15995 0.82987 0.90990 0.82327 0.95030 1.00802 0.90919 -0.03611 0.14643 0.26926 1.17435 0.81389 0.71716 0.56581 0.86330 0.86532 0.85111 0.05710 0.01163 -0.01693 1.17436 0.81387 0.72253 0.53872 0.86153 0.85728 0.85677 0.01554 0.04854 -0.01469 1.17424 0.81373 0.74414 0.40850 0.91041 0.92568 0.81053 -0.26865 -0.18712 0.24037 1.17428 0.81371 0.74938 0.40062 0.93591 0.91824 0.78204 -0.54654 -0.17895 0.20754 1.17429 0.81416 0.72307 0.62965 0.92132 0.87912 0.86133 0.17250 0.16541 0.04672 1.17430 0.81416 0.72578 0.62418 0.88113 0.92079 0.85989 0.16085 0.17046 0.04814 1.17425 0.81367 0.74722 0.57807 0.95982 0.92994 0.78010 0.23839 0.18176 0.23965 1.17424 0.81415 0.72401 0.73603 0.85962 0.92467 0.92589 0.16438 0.26624 0.24019 1.17424 0.81422 0.72388 0.71663 0.91894 0.91580 0.87762 0.20202 0.23147 0.15883 1.17425 0.81420 0.72642 0.70335 0.90278 0.92364 0.88544 0.22159 0.21612 0.17378 1.17423 0.81419 0.72380 0.72398 0.90995 0.88684 0.92281 0.20584 0.20606 0.23919 1.17427 0.81369 0.76574 0.33389 0.93485 0.81861 0.84367 0.27413 0.05833 0.18281 1.17424 0.81375 0.74506 0.61719 0.95042 0.93952 0.78227 0.24615 0.18728 0.22781 1.17416 0.81381 0.75779 0.25217 0.81722 0.96917 0.87408 -0.02049 -0.14453 0.20426 1.17419 0.81432 0.72365 0.69176 0.92503 0.92743 0.87684 0.22826 0.22378 0.14093 1.17420 0.81432 0.72414 0.68679 0.91540 0.93028 0.88200 0.19747 0.24696 0.15285 1.17430 0.81391 0.77347 0.34009 0.89837 0.90876 0.82264 -0.02430 0.04514 0.21874 1.17429 0.81390 0.77414 0.33752 0.90200 0.90502 0.82663 -0.02539 0.05066 0.22269 1.17435 0.81413 0.75306 0.52161 0.90752 0.94572 0.77466 0.03748 0.15722 0.23657 1.17435 0.81413 0.75384 0.52239 0.90874 0.94680 0.77021 0.03627 0.15804 0.23383 1.17441 0.81417 0.75682 0.51836 0.93593 0.90933 0.76169 0.10004 -0.01261 0.24680 1.17441 0.81417 0.75625 0.51743 0.93548 0.90858 0.76464 0.09908 -0.01270 0.24821 0.52445 0.26760 0.51809 0.27353 0.51859 0.27885 0.52162 0.28207 0.52432 0.20220 0.51696 0.24499 0.51476 0.25931 0.51591 0.24952 0.51352 0.25943 0.51253 0.24867 0.52350 0.26353 0.51805 0.26906 0.51410 0.25833 0.51539 0.26958 0.51535 0.25661 0.51458 0.25973 0.51651 0.25521 0.51480 0.15863 0.51481 0.26652 0.51404 0.24642 0.51754 0.25681 0.51567 0.27113 0.51663 0.26206 0.51484 0.25169 0.49414 0.16927 0.51671 0.22790 0.51650 0.22672 0.51909 0.25617 0.51909 0.25620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 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0.90732 0.80156 -0.27246 -0.15966 0.22099 1.17438 0.81382 0.74831 0.44421 0.91191 0.90041 0.77476 -0.40780 -0.16820 0.20479 1.17434 0.81417 0.72295 0.65259 0.90439 0.87122 0.86255 0.15968 0.15921 0.06173 1.17434 0.81418 0.72465 0.63478 0.87251 0.91499 0.85403 0.16114 0.16614 0.04715 1.17433 0.81375 0.74429 0.62787 0.94596 0.91034 0.77078 0.24648 0.15355 0.25558 1.17426 0.81419 0.72354 0.72429 0.85970 0.92213 0.92206 0.15515 0.24440 0.23359 1.17427 0.81424 0.72293 0.71701 0.92140 0.91701 0.86042 0.21916 0.22971 0.13486 1.17428 0.81423 0.72544 0.70917 0.90022 0.91922 0.87575 0.22225 0.21036 0.16538 1.17424 0.81423 0.72230 0.72734 0.90347 0.88365 0.92074 0.19641 0.19936 0.23724 1.17439 0.81370 0.76342 0.41491 0.91368 0.80803 0.82116 0.20153 0.07213 0.19137 1.17433 0.81381 0.74722 0.63177 0.93948 0.92211 0.76947 0.22453 0.16108 0.24090 1.17424 0.81390 0.75407 0.32492 0.78422 0.95278 0.87592 -0.07078 -0.20181 0.19983 1.17423 0.81434 0.72258 0.69945 0.92785 0.92272 0.85926 0.23207 0.21092 0.12779 1.17424 0.81435 0.72244 0.69970 0.91099 0.92427 0.87222 0.20481 0.24383 0.15069 1.17434 0.81395 0.77153 0.36144 0.88405 0.87617 0.84826 -0.03373 0.09273 0.15950 1.17434 0.81394 0.77202 0.36077 0.88344 0.87290 0.85250 -0.03605 0.09540 0.15792 1.17437 0.81414 0.75330 0.52393 0.90151 0.88219 0.83305 0.02628 0.18374 0.20585 1.17437 0.81414 0.75368 0.52478 0.90218 0.88277 0.83102 0.02727 0.18293 0.20556 1.17443 0.81419 0.75632 0.52397 0.93388 0.85408 0.81079 0.09747 0.08819 0.15562 1.17442 0.81419 0.75610 0.52378 0.93376 0.85345 0.81232 0.09761 0.08264 0.16176 0.52157 0.29448 0.51355 0.27650 0.51402 0.28931 0.51699 0.29020 0.52026 0.23110 0.51192 0.26408 0.51198 0.26655 0.51160 0.26456 0.51039 0.27495 0.50966 0.26006 0.51306 0.26938 0.51349 0.27363 0.51041 0.26526 0.51094 0.28006 0.51144 0.26924 0.51139 0.27120 0.51234 0.25698 0.51316 0.20042 0.51047 0.27249 0.50953 0.24484 0.51111 0.27505 0.51108 0.27840 0.51223 0.26678 0.50975 0.25548 0.48224 0.17975 0.51245 0.23977 0.51236 0.23910 0.51551 0.25928 0.51550 0.25918 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368082 -0.283535 -0.076405 -0.045556 0.107151 0.130330 0.436921 0.603423 -0.382822 -0.363911 -0.642923 -0.773311 -0.711016 -0.716312 -0.778993 -0.174334 -0.624700 0.392701 -0.691213 -0.717533 0.051782 0.052833 -0.298347 -0.298699 -0.208943 -0.210026 0.183951 0.209944 0.196675 0.192806 0.248642 0.223997 0.221465 0.223841 0.214658 0.230278 0.217568 0.212886 0.224323 0.209001 0.219311 0.217404 0.230687 0.286418 0.217044 0.245629 0.213846 0.210526 0.220983 0.234771 0.338009 0.247784 0.248546 0.225212 0.225315 0.00000 -1.28380479e+00 3.97625843e-01 1.07994682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2631 1.0107 0.2745 3.4270 -136.4693 -144.2470 -160.7189 -5.8284 1.6772 -0.2568 10.6758 2.8981 -13.5738 -5.8284 1.6772 -0.2568 169.1926 26.0679 -1.7866 -2.0413 6.4366 0.1786 21.4435 3.1212 0.0407 19.4549 -9032.3196 -4316.5577 -1182.4230 -68.2865 -47.6732 -60.5647 -54.7284 -84.5375 -44.6722 -2312.0477 -1895.5243 -936.9752 85.7436 -33.5971 -6.9185 0 -1093.7107587 4.332E-9 2.275E-5 7.9371689,2.154636,-10.0918049,-4.33325,1.246948,-0.1908917 C01 [X(C22H29N3O1)] -1.2838048 0.3976258 0.1079947 @ -0.000074830 0.000001760 0.000052337 0.000026743 -0.000092019 0.000034582 0.000008163 0.000053444 -0.000005392 0.000081898 0.000082015 -0.000059334 0.000014872 -0.000016817 -0.000010385 -0.000011442 -0.000012029 0.000012136 0.000008214 0.000028413 -0.000012890 -0.000023899 0.000018728 -0.000003006 -0.000004259 0.000015340 0.000058090 -0.000017896 -0.000015518 -0.000011155 0.000070109 -0.000019661 -0.000022593 0.000014238 0.000026008 -0.000012124 -0.000012915 -0.000021968 -0.000010572 -0.000000922 0.000004923 -0.000005025 -0.000000640 0.000022284 0.000008955 -0.000010346 0.000013048 -0.000013328 0.000001152 0.000012632 -0.000005743 -0.000021966 -0.000012785 0.000000465 0.000000459 0.000033035 0.000008789 -0.000004440 0.000000941 -0.000005093 0.000040567 0.000042211 -0.000006086 -0.000037231 -0.000076596 0.000028660 -0.000037163 0.000009669 0.000005057 -0.000020803 -0.000028114 0.000016098 0.000011902 -0.000000246 0.000005589 0.000010676 -0.000004589 -0.000001132 -0.000022400 -0.000023724 -0.000023563 0.000018694 -0.000010044 0.000017033 0.000011120 0.000016502 -0.000015199 0.000019958 0.000003023 -0.000009246 0.000002906 -0.000003597 0.000018544 0.000001216 -0.000006679 0.000003277 0.000001583 0.000005861 0.000003295 0.000005132 0.000000880 0.000005343 0.000001267 0.000012129 0.000006842 -0.000001029 0.000010978 0.000020479 -0.000026743 0.000004662 0.000010544 0.000012846 -0.000017006 -0.000003209 -0.000003452 -0.000001735 -0.000004934 -0.000000060 -0.000004686 -0.000006546 0.000005504 0.000003322 -0.000013507 -0.000003819 0.000004914 -0.000011584 0.000004909 -0.000003289 -0.000006045 -0.000023404 0.000003658 0.000002651 -0.000007794 -0.000016898 -0.000003334 -0.000011484 0.000013286 -0.000002991 -0.000004487 -0.000016427 -0.000012412 0.000001752 0.000002471 0.000001174 -0.000005397 0.000014492 -0.000007557 -0.000000197 0.000000064 0.000001191 0.000021069 -0.000066309 -0.000016365 0.000000359 0.000004166 0.000000311 0.000003755 -0.000001588 0.000000326 -0.000003205 0.000002269 0.000001750 -0.000008839 0.000005195 -0.000003169 322.2548999999998 AuxInfo=1/0/N:20,19,14,15,12,13,10,9,25,26,23,24,11,17,8,7,21,22,18,16,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:55ONN2N2CCC3C3CCC3CCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s6;s5;s6;s7s8;s5;s5;s6;s6;s1s7;s8;s2s16s17;s9;s10;s3;s4s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s1;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000033263 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:20,19,14,15,12,13,10,9,25,26,23,24,11,17,8,7,21,22,18,16,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:55ONN2N2CCC3C3CCC3CCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s6;s5;s6;s7s8;s5;s5;s6;s6;s1s7;s8;s2s16s17;s9;s10;s3;s4s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s1;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18424.inp" -scrdir="/scratch/" chk=000033263-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 000033263 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000116 0.000035 0.047697 0.013382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.883946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2339.5095134799 318 740 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H29N3O 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 0 322.2548999999998 AuxInfo=1/0/N:20,19,14,15,12,13,10,9,25,26,23,24,11,17,8,7,21,22,18,16,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:55ONN2N2CCC3C3CCC3CCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s6;s5;s6;s7s8;s5;s5;s6;s6;s1s7;s8;s2s16s17;s9;s10;s3;s4s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s1;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2685954 0.1286852 0.0982082 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= 23005 NPrTT= 116073 LenC2= 19437 LenP2D= 59147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 305 305 305 306 306 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1093.11180328592 -1093.06786388029 0.043939405638 -1093.47511438983 -0.407250509545 -1093.49211027913 -0.016995889293 -1093.70573251571 -0.213622236583 -1093.70823148258 -0.002498966870 -1093.71016287831 -0.001931395733 -1093.71070510691 -0.000542228594 -1093.71081029671 -0.000105189802 -1093.71081483315 -0.000004536442 -1093.71071111005 0.000103723100 -1093.71072376716 -0.000012657114 -1093.71071972620 0.000004040961 -1093.71072449493 -0.000004768732 -1093.71072464931 -0.000000154380 -1093.71072465373 -0.000000004416 -1093.71072465423 -0.000000000497 -1093.71072465437 -0.000000000140 -1093.71072465440 -0.000000000033 -1093.71072465 19 1.088097170854e+03 -7.221063490615e+03 2.699746081626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 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= 720000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 7.79D+02 1.50D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 3.27D+02 4.92D+00. 165 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 7.15D-01 8.27D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.51D-04 1.95D-03. 90 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 5.24D-08 2.22D-05. 9 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 5.33D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.46D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 762 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.262 -2.461 269.602 -0.390 -11.870 186.775 666.800 2.505 515.024 2.227 -50.588 326.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11221.900S Tue May 2 22:04:28 2017 -18.78999 -14.10882 -14.02765 -14.02763 -9.97361 -9.95058 -9.93618 -9.93142 -9.93066 -9.92109 -9.91795 -9.91224 -9.90992 -9.90969 -9.90934 -9.90831 -9.90791 -9.90574 -9.90431 -9.89475 -9.89442 -9.89151 -9.88817 -9.88246 -9.88013 -9.87642 -1.00641 -0.97345 -0.81204 -0.80900 -0.78245 -0.75970 -0.74862 -0.72185 -0.68027 -0.67622 -0.66916 -0.66334 -0.65439 -0.62917 -0.61765 -0.60312 -0.58460 -0.57011 -0.55775 -0.55111 -0.54391 -0.52711 -0.51292 -0.49569 -0.47402 -0.46282 -0.45253 -0.44006 -0.43197 -0.42481 -0.41743 -0.41229 -0.40423 -0.39710 -0.39495 -0.39096 -0.38847 -0.38114 -0.37738 -0.36629 -0.36216 -0.35690 -0.34557 -0.34363 -0.33703 -0.33276 -0.32992 -0.32943 -0.32723 -0.32647 -0.32257 -0.31587 -0.31244 -0.31229 -0.30846 -0.29651 -0.29389 -0.29029 -0.28283 -0.27681 -0.27243 -0.26885 -0.26838 -0.25550 -0.24088 -0.23226 -0.21445 -0.19742 -0.19219 -0.08312 -0.03800 -0.02926 -0.01174 -0.00739 0.02775 0.06285 0.07944 0.08596 0.08994 0.09322 0.09613 0.10193 0.10582 0.10917 0.11346 0.11469 0.11676 0.12306 0.12720 0.12835 0.13299 0.13604 0.13717 0.14456 0.14835 0.14996 0.15088 0.15483 0.15792 0.16307 0.16725 0.16874 0.17233 0.17379 0.17760 0.18092 0.18548 0.18853 0.19135 0.19243 0.19456 0.20061 0.20378 0.20864 0.21181 0.21584 0.21907 0.22524 0.23027 0.23522 0.24374 0.24596 0.25000 0.25430 0.25864 0.26114 0.26403 0.27149 0.27462 0.27959 0.28120 0.28318 0.28643 0.29344 0.30496 0.31761 0.32254 0.32814 0.33450 0.33597 0.33816 0.34257 0.34628 0.35039 0.35659 0.35953 0.36234 0.36610 0.37103 0.37865 0.38171 0.38576 0.38997 0.39552 0.40015 0.40218 0.40303 0.40584 0.41293 0.41543 0.41786 0.42226 0.42737 0.43032 0.43397 0.44254 0.44622 0.44993 0.45208 0.45446 0.46543 0.47154 0.47547 0.47907 0.48568 0.48786 0.49800 0.50523 0.52178 0.53445 0.54238 0.55899 0.57120 0.57135 0.58585 0.58742 0.59126 0.59726 0.61014 0.61895 0.62145 0.63584 0.64570 0.64834 0.65288 0.66329 0.67432 0.68671 0.69150 0.69503 0.71348 0.72143 0.72931 0.77911 0.78747 0.81539 0.82295 0.85770 0.86758 0.88918 0.89779 0.90994 0.91991 0.92497 0.92743 0.94190 0.95027 0.95744 0.97237 0.97740 0.98681 1.00296 1.00394 1.01773 1.04140 1.04463 1.06148 1.06535 1.07140 1.08390 1.08496 1.09741 1.10241 1.11042 1.11506 1.12209 1.13625 1.13958 1.14372 1.15501 1.16201 1.16840 1.17779 1.18445 1.18984 1.19150 1.20454 1.20852 1.21626 1.22806 1.24859 1.26387 1.27823 1.28508 1.29330 1.33577 1.36569 1.40395 1.42230 1.44508 1.45815 1.49980 1.51608 1.52744 1.55597 1.78248 22.27998 22.33890 22.54291 22.54492 22.55484 22.56735 22.59716 22.61212 22.62244 22.62946 22.64351 22.64451 22.64969 22.66359 22.67089 22.67211 22.70570 22.72080 22.72899 22.76279 22.76758 22.83183 31.45414 31.52477 31.56593 41.54973 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368111 -0.283571 -0.076395 -0.045558 0.107169 0.130274 0.436857 0.603478 -0.382759 -0.363902 -0.642870 -0.773316 -0.710994 -0.716315 -0.778975 -0.174306 -0.624685 0.392757 -0.691192 -0.717552 0.051785 0.052852 -0.298343 -0.298711 -0.208946 -0.210029 0.183930 0.209925 0.196679 0.192813 0.248600 0.223981 0.221456 0.223828 0.214657 0.230274 0.217555 0.212884 0.224329 0.209007 0.219305 0.217400 0.230685 0.286409 0.217035 0.245625 0.213831 0.210530 0.220985 0.234775 0.338005 0.247785 0.248544 0.225214 0.225313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.030106 -0.283571 -0.076395 -0.045558 0.107169 0.130274 0.436857 0.603478 0.011096 0.025590 -0.394271 -0.104051 -0.048508 -0.070094 -0.111585 -0.174306 -0.338276 0.392757 -0.014701 -0.051263 0.051785 0.052852 -0.050557 -0.050167 0.016269 0.015284 0.00000 1.27849658e+00 -4.10430333e-01 1.22864146e-01 3.83262353e+02 -2.46138185e+00 2.69602276e+02 -3.90327986e-01 -1.18701097e+01 1.86774592e+02 -10.1775 -8.7295 -0.0008 0.0004 0.0006 2.4279 18.7822 26.4707 28.5374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7064 26.1470 28.4444 40.1521 46.7375 67.4055 79.0128 103.8937 118.7873 124.8510 164.6361 179.3940 190.5207 202.9076 210.3233 214.5643 217.6828 230.4062 243.8222 257.1951 262.8333 275.0988 279.0987 304.1813 309.0475 316.7060 324.0148 332.3915 338.4698 363.6327 373.8022 389.4031 404.4216 436.1533 447.2108 454.1659 475.5710 485.5490 497.4065 526.6757 555.4720 572.6866 593.2275 613.0468 629.0345 649.1928 662.9407 700.0992 727.1077 759.5734 765.6411 767.5567 768.5273 774.4843 789.9602 804.2206 846.6208 859.2002 877.7264 893.1302 901.5332 906.3006 918.7361 924.6625 931.2566 936.3062 938.2874 951.5396 983.0887 987.3465 987.7053 993.5536 1009.3018 1012.6685 1039.6310 1048.1923 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