Gaussian 09 GINC-KIMIK2028 CBGUSER 000210862 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.2576999999998 0 1 AuxInfo=1/0/N:18,25,14,28,26,27,20,22,23,24,17,19,7,11,9,10,8,21,6,12,16,15,13,4,5,3,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:56O1OO1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s10;s5;s1s5;s13;s2s12;s3s11;s12;s14;s15;s17;s16;s19s20;s21;s21;s2;s23;s24;s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9951.inp" -scrdir="/scratch/" chk=000210862.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000210862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 27 28 13 15 25 16 8 9 10 6 12 13 7 8 29 9 30 31 32 33 34 35 11 36 37 16 38 39 15 17 14 18 40 41 19 21 20 42 43 44 45 22 46 22 47 23 24 48 26 49 27 50 51 52 53 28 54 28 55 56 1.2191 1.3737 1.45 1.2168 1.4956 1.5039 1.499 1.5006 1.4476 1.4179 1.5424 1.5563 1.1189 1.5472 1.1016 1.1065 1.1084 1.11 1.1075 1.1087 1.5395 1.1174 1.1136 1.5061 1.1163 1.1073 1.427 1.3977 1.5192 1.5229 1.1143 1.1088 1.3977 1.5001 1.4008 1.0915 1.1004 1.0972 1.0946 1.3997 1.086 1.3952 1.088 1.4015 1.4033 1.0903 1.3975 1.0899 1.3973 1.0927 1.1096 1.0918 1.0914 1.3993 1.0888 1.3985 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 15 8 8 9 6 6 12 5 5 5 7 7 8 6 6 6 9 9 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 11 11 36 10 10 10 16 16 38 5 5 15 1 1 5 13 13 13 18 18 40 2 2 12 3 3 11 12 12 20 14 14 14 43 43 44 15 15 22 17 17 22 16 16 23 19 19 20 21 21 26 21 21 27 2 2 2 51 51 52 23 23 28 24 24 28 26 26 27 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 25 9 10 10 12 13 13 7 8 29 8 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 11 36 37 36 37 37 16 38 39 38 39 39 15 17 17 5 14 14 18 40 41 40 41 41 12 19 19 11 21 21 20 42 42 43 44 45 44 45 45 22 46 46 22 47 47 23 24 24 20 48 48 26 49 49 27 50 50 51 52 53 52 53 53 28 54 54 28 55 55 27 56 56 118.7401 105.3575 111.5817 112.9651 113.1787 124.5938 119.482 114.2687 112.2152 105.9779 103.9669 110.1427 110.3352 106.2457 110.2029 112.3919 111.0523 110.7282 106.2952 107.8231 111.8944 107.2215 112.9461 109.8814 106.9254 108.8939 111.715 106.7616 110.8557 110.9417 107.604 107.7421 111.1644 112.5897 109.6446 110.4383 105.2584 112.7196 108.894 109.8967 108.7943 111.2854 104.9239 121.7198 119.5517 118.7255 120.9807 122.8647 116.1018 111.0186 107.9457 111.3521 110.305 110.0831 105.9956 113.6191 125.4867 120.8902 123.1148 120.1143 116.771 120.3425 119.5194 120.1381 111.0751 111.5071 111.3723 106.4332 108.1177 108.1289 119.0432 121.0217 119.9348 120.2519 119.5804 120.1677 121.9586 118.2354 119.8012 120.746 119.3052 119.9488 119.9493 120.4833 119.5658 120.1307 119.3621 120.5064 101.0004 110.5847 110.3767 110.7535 111.1103 112.4562 120.1192 119.9025 119.9783 119.9257 119.9599 120.1139 120.0686 119.9403 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 13 13 13 6 6 13 13 6 6 12 12 5 5 5 8 8 8 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 10 10 38 38 39 39 5 5 17 17 5 5 15 15 1 1 1 5 5 5 13 13 13 40 40 40 41 41 41 2 2 12 12 3 3 11 11 12 12 42 42 15 15 46 46 17 17 47 47 16 16 24 24 16 16 23 23 21 21 49 49 21 21 50 50 23 23 54 54 24 24 55 55 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 15 15 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 12 19 51 52 53 6 32 33 6 32 33 7 34 35 7 34 35 11 36 37 11 36 37 7 8 29 7 8 29 15 17 15 17 1 14 1 14 9 30 31 9 30 31 9 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 16 38 39 16 38 39 16 38 39 3 21 3 21 3 21 2 19 2 19 20 42 20 42 18 40 41 18 40 41 43 44 45 43 44 45 43 44 45 22 46 22 46 23 24 23 24 22 47 22 47 20 48 20 48 19 48 19 48 26 49 26 49 27 50 27 50 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 56 -179.1364 1.5918 177.9854 60.6881 -64.395 -27.6083 -152.3977 90.6626 95.3319 -29.4575 -146.3972 17.4494 140.2242 -102.3932 -104.6011 18.1736 135.5563 130.8874 10.7302 -107.0924 -110.6265 129.2162 11.3936 166.3065 -75.6515 44.839 -32.6709 85.3711 -154.1384 95.12 -84.2502 -66.9701 113.6597 10.3401 -172.2298 170.255 -12.3149 107.1757 -132.4321 -14.0744 -15.4744 104.9178 -136.7245 -133.6811 -13.2889 105.0688 -97.0414 27.116 146.4092 26.9503 151.1078 -89.5991 145.0244 -90.8182 28.475 -0.7527 -124.0424 116.4638 -120.5938 116.1166 -3.3773 121.5584 -1.7312 -121.2251 -146.8429 -26.0143 88.4015 -25.731 95.0977 -150.4866 89.8149 -149.3564 -34.9407 19.0804 -160.8767 -101.8052 78.2377 143.0733 -36.8838 1.4279 -179.263 -179.1968 0.1122 179.1442 -0.9238 -0.2449 179.6871 15.4649 -105.5464 138.5018 -161.9121 77.0767 -38.8751 -52.0835 66.4532 -172.6596 67.5282 -173.9351 -53.0479 -175.8483 -57.3116 63.5756 179.3535 -0.8383 0.131 179.9392 148.5111 -30.6952 -31.5305 149.2633 0.135 -179.9092 -179.7966 0.1592 -0.2458 179.8093 179.9438 -0.0011 0.1156 -179.9398 -179.8399 0.1046 -179.6219 -0.0796 -0.4278 179.1145 -179.9373 0.3942 0.8388 -178.8297 -0.2077 179.8178 -179.7542 0.2713 -0.6123 179.6339 179.0525 -0.7014 0.4362 -179.703 -179.5893 0.2715 -0.0254 -179.8862 179.728 -0.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20994 LenP2D= 63565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.74D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00266 0.00342 0.00404 0.00460 0.00566 0.00675 0.00702 0.01054 0.01208 0.01354 0.01625 0.01667 0.01781 0.01832 0.01960 0.02039 0.02046 0.02079 0.02095 0.02096 0.02099 0.02103 0.02104 0.02107 0.02108 0.02110 0.02116 0.02118 0.02123 0.02132 0.02263 0.02901 0.03226 0.03264 0.03553 0.04065 0.04164 0.04247 0.04717 0.04946 0.05148 0.05242 0.05427 0.05524 0.05557 0.05622 0.05670 0.05763 0.06184 0.06436 0.07084 0.07254 0.07572 0.08346 0.08499 0.09196 0.09347 0.09357 0.09541 0.10022 0.10331 0.10780 0.12447 0.12740 0.12931 0.15676 0.15903 0.15944 0.15957 0.15986 0.15991 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16017 0.16033 0.16186 0.16417 0.18060 0.19811 0.21930 0.21957 0.21990 0.22003 0.22061 0.22337 0.22827 0.23461 0.23548 0.24351 0.24532 0.24710 0.25031 0.25135 0.25363 0.25417 0.25836 0.26296 0.26738 0.28295 0.29236 0.29623 0.30296 0.30465 0.30730 0.31013 0.31599 0.31771 0.31940 0.31997 0.32194 0.32305 0.32452 0.32591 0.32676 0.32733 0.32781 0.32811 0.32856 0.33129 0.33241 0.33301 0.33638 0.33728 0.33990 0.34211 0.34338 0.34501 0.34600 0.34645 0.34764 0.34789 0.34881 0.34956 0.34965 0.35002 0.35115 0.35384 0.37996 0.38532 0.39168 0.41598 0.41713 0.41792 0.43431 0.44350 0.45301 0.45704 0.45757 0.45838 0.45919 0.45999 0.47418 0.48934 0.63171 0.63517 0.75859 0.96217 RFO step: Lambda=-3.27731019D-07. 1 2 3 0.00185274 0.00000209 0.00000000 0.00000095 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.40015 2.63843 2.77946 2.40118 2.80555 2.84089 2.80332 2.84982 2.73871 2.65175 2.93212 2.95100 2.09113 2.95247 2.09212 2.07596 2.08169 2.09920 2.08831 2.09241 2.90655 2.08207 2.10198 2.88971 2.09847 2.09383 2.70368 2.66699 2.90727 2.91094 2.09397 2.08890 2.67576 2.84433 2.67156 2.07133 2.08322 2.08708 2.08864 2.67045 2.06780 2.66867 2.06860 2.68588 2.68700 2.07045 2.66688 2.06875 2.66156 2.06953 2.08013 2.09236 2.09164 2.67304 2.07011 2.67664 2.07027 2.07091 2.08073 1.86618 2.01040 2.00942 1.98043 2.19804 2.09992 2.05458 1.97476 1.83457 1.75474 1.92552 1.91986 1.84149 1.86209 1.98242 1.92649 1.95022 1.89880 1.86231 1.94157 1.92186 1.97759 1.87384 1.88554 1.86271 1.91589 1.93717 1.90692 1.93499 1.90567 1.95193 1.88602 1.96628 1.88826 1.90565 1.86185 1.96439 1.89870 1.93388 1.90164 1.91299 1.84829 2.10404 2.10289 2.07543 2.14658 2.10577 2.03077 1.95251 1.87204 1.92748 1.91669 1.93481 1.85679 2.01391 2.17218 2.09709 2.11282 2.09335 2.07688 2.11440 2.06608 2.10262 1.92825 1.94143 1.92551 1.87307 1.90246 1.89174 2.09153 2.10097 2.09068 2.08453 2.09669 2.10193 2.13508 2.06985 2.07825 2.10330 2.08344 2.09644 2.10089 2.09854 2.08375 2.10399 2.05939 2.11981 1.82484 1.93748 1.93625 1.91813 1.93086 1.91485 2.09605 2.09331 2.09382 2.09422 2.09516 2.09380 2.09296 2.09456 2.09567 -3.08156 0.06178 3.04254 0.97514 -1.15878 -0.49661 -2.66162 1.53168 1.76047 -0.40454 -2.49442 0.13337 2.19799 -1.97689 -2.12428 -0.05965 2.04866 2.72667 0.65021 -1.40222 -1.37195 2.83476 0.78234 2.99400 -1.25239 0.84286 -0.25308 1.78372 -2.40422 1.82226 -1.27518 -1.22042 1.96533 -0.05439 3.07490 2.97508 -0.17881 1.60415 -2.62968 -0.53774 -0.54829 1.50107 -2.69018 -2.57457 -0.52522 1.56672 -1.55872 0.58392 2.66437 0.64817 2.79081 -1.41192 2.67867 -1.46187 0.61858 0.27740 -1.79309 2.38904 -1.72799 2.48470 0.38365 2.43976 0.36927 -1.73178 -2.93313 -0.82390 1.20114 -0.85799 1.25124 -3.00690 1.16190 -3.01206 -0.98701 0.13623 -3.02313 -1.97131 1.15251 2.29678 -0.86259 0.03092 -3.11233 3.12905 -0.01421 3.10495 -0.05135 0.00679 3.13368 0.34934 -1.75347 2.51329 -2.78026 1.40011 -0.61632 -0.93418 1.14420 -3.03899 1.14241 -3.06239 -0.96240 -3.09401 -1.01563 1.08436 -3.13128 0.00680 0.01214 -3.13297 3.08263 -0.05344 -0.04139 3.10572 0.00270 3.13597 -3.12388 0.00939 -0.00250 3.14016 -3.14060 0.00207 -0.00492 3.13559 -3.13817 0.00234 -3.13611 0.00181 -0.00006 3.13786 3.13929 -0.00311 0.00303 -3.13937 -0.00284 3.13986 -3.14079 0.00190 -0.00310 3.13801 3.13933 -0.00275 0.00279 -3.13850 -3.13991 0.00199 0.00017 3.14146 -3.14093 0.00036 -0.00004 -0.00001 0.00004 0.00005 0.00001 -0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00005 0.00012 -0.00015 0.00003 -0.00006 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00006 0.00011 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 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0.00048 -0.00025 0.00069 -0.00009 0.00084 0.00001 0.00095 -0.00002 -0.00011 -0.00008 -0.00017 0.00005 0.00000 0.00010 0.00005 -0.00022 -0.00022 -0.00024 -0.00022 -0.00021 -0.00023 -0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 -0.00004 0.00002 0.00003 0.00012 0.00013 0.00025 0.00045 -0.00068 -0.00048 0.00002 -0.00006 0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00007 0.00000 0.00001 0.00017 0.00008 -0.00003 -0.00011 -0.00014 -0.00011 0.00005 0.00008 -0.00002 -0.00004 0.00007 0.00005 -0.00003 0.00001 -0.00007 -0.00002 0.00004 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00006 0.00015 0.00004 0.00028 -0.00001 0.00006 0.00006 -0.00007 0.00010 -0.00009 -0.00010 0.00001 -0.00014 0.00010 -0.00004 -0.00002 -0.00002 0.00007 0.00003 -0.00018 -0.00002 0.00002 -0.00011 0.00002 0.00003 -0.00004 0.00008 -0.00003 -0.00004 -0.00003 0.00006 0.00002 0.00008 0.00004 0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 0.00004 0.00001 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-0.00019 -0.00006 0.00024 -0.00013 -0.00002 0.00015 0.00010 0.00017 -0.00006 -0.00031 0.00018 -0.00010 0.00025 -0.00013 -0.00011 0.00006 0.00029 -0.00035 0.00004 0.00022 -0.00032 0.00005 0.00007 -0.00006 -0.00001 -0.00001 0.00002 0.00014 0.00004 -0.00016 0.00010 0.00003 -0.00013 0.00012 0.00007 -0.00005 -0.00010 -0.00008 0.00004 0.00012 -0.00011 -0.00001 -0.00003 -0.00010 0.00013 -0.00003 0.00001 0.00002 -0.00010 -0.00007 0.00017 0.00000 0.00013 -0.00013 -0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00015 -0.00022 0.00026 0.00012 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00056 0.00044 -0.00083 -0.00056 -0.00061 0.00070 0.00039 0.00062 0.00040 0.00009 0.00031 -0.00153 -0.00124 -0.00143 -0.00153 -0.00125 -0.00143 0.00084 0.00115 0.00086 0.00069 0.00100 0.00070 0.00154 0.00119 0.00145 0.00161 0.00126 0.00152 0.00010 0.00001 0.00003 -0.00006 0.00058 0.00015 0.00068 0.00025 -0.00156 -0.00170 -0.00185 -0.00132 -0.00145 -0.00160 -0.00134 -0.00148 -0.00163 0.00056 0.00075 0.00075 0.00039 0.00058 0.00058 0.00028 0.00047 0.00047 0.00178 0.00163 0.00185 0.00183 0.00169 0.00191 0.00197 0.00183 0.00205 -0.00105 -0.00125 -0.00131 -0.00131 -0.00152 -0.00157 -0.00121 -0.00142 -0.00147 -0.00077 0.00073 -0.00084 0.00066 -0.00065 0.00085 -0.00026 -0.00014 -0.00017 -0.00005 0.00008 0.00010 -0.00002 0.00000 -0.00253 -0.00275 -0.00264 -0.00211 -0.00234 -0.00222 -0.00081 -0.00082 -0.00076 -0.00048 -0.00049 -0.00043 -0.00048 -0.00049 -0.00042 0.00019 0.00023 0.00007 0.00011 0.00254 0.00238 0.00105 0.00089 0.00008 0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 -0.00006 -0.00009 0.00002 -0.00001 -0.00022 -0.00022 -0.00006 -0.00006 0.00009 0.00004 -0.00006 -0.00011 0.00010 0.00013 0.00010 0.00013 0.00013 0.00018 0.00018 0.00024 -0.00003 0.00001 -0.00006 -0.00002 -0.00008 -0.00013 -0.00014 -0.00018 2.40007 2.63834 2.77961 2.40118 2.80579 2.84084 2.80327 2.84999 2.73862 2.65198 2.93208 2.95092 2.09114 2.95224 2.09228 2.07589 2.08165 2.09918 2.08844 2.09246 2.90642 2.08211 2.10207 2.88962 2.09849 2.09384 2.70362 2.66710 2.90722 2.91088 2.09393 2.08897 2.67574 2.84442 2.67159 2.07134 2.08324 2.08707 2.08866 2.67046 2.06784 2.66872 2.06860 2.68582 2.68705 2.07045 2.66693 2.06879 2.66159 2.06952 2.08014 2.09240 2.09159 2.67302 2.07012 2.67667 2.07028 2.07091 2.08078 1.86614 2.01062 2.00910 1.98066 2.19799 2.09976 2.05459 1.97470 1.83475 1.75451 1.92548 1.92000 1.84132 1.86215 1.98253 1.92642 1.95048 1.89860 1.86229 1.94161 1.92170 1.97783 1.87384 1.88542 1.86271 1.91591 1.93731 1.90715 1.93484 1.90545 1.95175 1.88596 1.96652 1.88813 1.90563 1.86200 1.96449 1.89887 1.93382 1.90133 1.91316 1.84819 2.10428 2.10276 2.07532 2.14663 2.10606 2.03042 1.95255 1.87225 1.92716 1.91674 1.93488 1.85673 2.01391 2.17217 2.09711 2.11297 2.09339 2.07672 2.11450 2.06611 2.10248 1.92837 1.94150 1.92546 1.87297 1.90238 1.89178 2.09165 2.10086 2.09067 2.08450 2.09660 2.10206 2.13505 2.06986 2.07826 2.10320 2.08337 2.09661 2.10088 2.09867 2.08362 2.10397 2.05945 2.11977 1.82482 1.93748 1.93610 1.91791 1.93112 1.91497 2.09607 2.09325 2.09386 2.09424 2.09514 2.09381 2.09294 2.09455 2.09569 -3.08100 0.06222 3.04171 0.97457 -1.15939 -0.49591 -2.66123 1.53229 1.76087 -0.40445 -2.49411 0.13184 2.19675 -1.97831 -2.12581 -0.06090 2.04722 2.72751 0.65136 -1.40136 -1.37127 2.83576 0.78305 2.99555 -1.25119 0.84430 -0.25146 1.78498 -2.40271 1.82236 -1.27517 -1.22039 1.96526 -0.05382 3.07505 2.97576 -0.17856 1.60259 -2.63138 -0.53959 -0.54960 1.49961 -2.69179 -2.57591 -0.52669 1.56509 -1.55816 0.58467 2.66512 0.64856 2.79139 -1.41135 2.67895 -1.46140 0.61905 0.27917 -1.79146 2.39090 -1.72616 2.48640 0.38557 2.44172 0.37109 -1.72974 -2.93418 -0.82516 1.19984 -0.85931 1.24972 -3.00847 1.16068 -3.01348 -0.98848 0.13546 -3.02241 -1.97216 1.15316 2.29613 -0.86173 0.03067 -3.11247 3.12888 -0.01426 3.10502 -0.05125 0.00677 3.13369 0.34681 -1.75622 2.51065 -2.78237 1.39778 -0.61854 -0.93499 1.14339 -3.03975 1.14193 -3.06288 -0.96283 -3.09449 -1.01611 1.08394 -3.13108 0.00703 0.01221 -3.13287 3.08517 -0.05107 -0.04034 3.10661 0.00278 3.13597 -3.12383 0.00936 -0.00251 3.14018 -3.14064 0.00205 -0.00498 3.13550 -3.13815 0.00233 -3.13633 0.00160 -0.00012 3.13781 3.13939 -0.00307 0.00297 -3.13948 -0.00274 3.13999 -3.14069 0.00204 -0.00297 3.13819 3.13952 -0.00251 0.00276 -3.13849 -3.13997 0.00197 0.00009 3.14133 -3.14107 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000023 0.009302 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.652836e-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 R58 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 27 28 13 15 25 16 8 9 10 6 12 13 7 8 29 9 30 31 32 33 34 35 11 36 37 16 38 39 15 17 14 18 40 41 19 21 20 42 43 44 45 22 46 22 47 23 24 48 26 49 27 50 51 52 53 28 54 28 55 56 1.2701 1.3962 1.4708 1.2706 1.4846 1.5033 1.4835 1.5081 1.4493 1.4032 1.5516 1.5616 1.1066 1.5624 1.1071 1.0986 1.1016 1.1108 1.1051 1.1073 1.5381 1.1018 1.1123 1.5292 1.1105 1.108 1.4307 1.4113 1.5385 1.5404 1.1081 1.1054 1.416 1.5052 1.4137 1.0961 1.1024 1.1044 1.1053 1.4131 1.0942 1.4122 1.0947 1.4213 1.4219 1.0956 1.4113 1.0947 1.4084 1.0951 1.1008 1.1072 1.1068 1.4145 1.0955 1.4164 1.0955 1.0959 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 15 8 8 9 6 6 12 5 5 5 7 7 8 6 6 6 9 9 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 11 11 36 10 10 10 16 16 38 5 5 15 1 1 5 13 13 13 18 18 40 2 2 12 3 3 11 12 12 20 14 14 14 43 43 44 15 15 22 17 17 22 16 16 23 19 19 20 21 21 26 21 21 27 2 2 2 51 51 52 23 23 28 24 24 28 26 26 27 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 25 9 10 10 12 13 13 7 8 29 8 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 11 36 37 36 37 37 16 38 39 38 39 39 15 17 17 5 14 14 18 40 41 40 41 41 12 19 19 11 21 21 20 42 42 43 44 45 44 45 45 22 46 46 22 47 47 23 24 24 20 48 48 26 49 49 27 50 50 51 52 53 52 53 53 28 54 54 28 55 55 27 56 56 119.2168 106.9242 115.1874 115.1315 113.4704 125.9386 120.3166 117.7186 113.1455 105.1131 100.5394 110.3244 110.0001 105.5094 106.6901 113.5841 110.3798 111.7393 108.7933 106.7024 111.2438 110.1144 113.3074 107.363 108.0334 106.7257 109.7725 110.9917 109.2583 110.8666 109.1871 111.8376 108.061 112.6597 108.1893 109.1856 106.676 112.5513 108.7873 110.8033 108.9559 109.606 105.8992 120.5525 120.4867 118.9135 122.9898 120.6517 116.3547 111.8706 107.2599 110.4365 109.8182 110.8562 106.3863 115.3886 124.4567 120.1546 121.0559 119.9401 118.9962 121.1462 118.3774 120.471 110.4805 111.2358 110.3236 107.3192 109.0027 108.3886 119.8359 120.3769 119.7869 119.4348 120.1317 120.4317 122.331 118.5936 119.0747 120.5103 119.3723 120.1174 120.3719 120.2375 119.3902 120.5497 117.9943 121.456 104.5556 111.0095 110.939 109.9007 110.6301 109.7128 120.0951 119.9377 119.9672 119.9902 120.0437 119.9661 119.918 120.0092 120.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-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 25 25 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 13 13 13 6 6 13 13 6 6 12 12 5 5 5 8 8 8 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 10 10 38 38 39 39 5 5 17 17 5 5 15 15 1 1 1 5 5 5 13 13 13 40 40 40 41 41 41 2 2 12 12 3 3 11 11 12 12 42 42 15 15 46 46 17 17 47 47 16 16 24 24 16 16 23 23 21 21 49 49 21 21 50 50 23 23 54 54 24 24 55 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 15 15 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 12 19 51 52 53 6 32 33 6 32 33 7 34 35 7 34 35 11 36 37 11 36 37 7 8 29 7 8 29 15 17 15 17 1 14 1 14 9 30 31 9 30 31 9 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 16 38 39 16 38 39 16 38 39 3 21 3 21 3 21 2 19 2 19 20 42 20 42 18 40 41 18 40 41 43 44 45 43 44 45 43 44 45 22 46 22 46 23 24 23 24 22 47 22 47 20 48 20 48 19 48 19 48 26 49 26 49 27 50 27 50 28 54 28 54 28 55 28 55 27 56 27 56 26 56 26 -176.5604 3.5395 174.3245 55.8712 -66.3934 -28.4536 -152.4996 87.7587 100.8678 -23.1782 -142.9199 7.6413 125.9355 -113.2673 -121.7121 -3.4179 117.3793 156.2269 37.254 -80.341 -78.6071 162.42 44.8249 171.5438 -71.7564 48.292 -14.5002 102.1996 -137.7519 104.4076 -73.0625 -69.925 112.6049 -3.1165 176.1789 170.4598 -10.2448 91.9112 -150.6695 -30.8105 -31.4145 86.0048 -154.1362 -147.5119 -30.0927 89.7664 -89.3081 33.4561 152.6572 37.1373 159.9015 -80.8973 153.4767 -83.7592 35.442 15.8937 -102.7366 136.882 -99.0066 142.3631 21.9817 139.7877 21.1574 -99.224 -168.0562 -47.206 68.8205 -49.1593 71.6908 -172.2826 66.5717 -172.5782 -56.5516 7.8055 -173.2128 -112.9479 66.0337 131.5957 -49.4227 1.7719 -178.3234 179.2813 -0.8139 177.9004 -2.942 0.3892 179.5468 20.0159 -100.4664 144.0007 -159.2972 80.2205 -35.3124 -53.5245 65.5581 -174.1213 65.4554 -175.462 -55.1414 -177.2737 -58.1911 62.1295 -179.4089 0.3895 0.6955 -179.5061 176.6219 -3.062 -2.3713 177.9448 0.1547 179.6781 -178.9854 0.538 -0.1434 179.9181 -179.9429 0.1186 -0.2819 179.6562 -179.8038 0.1342 -179.686 0.1039 -0.0035 179.7863 179.8682 -0.178 0.1738 -179.8724 -0.1626 179.9008 -179.9542 0.1091 -0.1774 179.7945 179.8705 -0.1576 0.1599 -179.8228 -179.9035 0.1138 0.0097 179.9923 -179.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 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5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.1948 -1.8315 1.6606 2.4799 -134.2893 -169.6341 -158.1660 4.8830 -1.0717 3.5339 19.7405 -15.6043 -4.1362 4.8830 -1.0717 3.5339 176.8185 -4.6016 -5.7384 29.7772 -22.1421 15.1928 17.3619 -3.6358 11.0921 28.3384 -11349.1318 -1912.0517 -2956.8600 27.0687 -493.9581 -98.9648 80.6469 -735.9140 88.4522 -2526.4569 -2533.0391 -808.3272 90.4567 -291.4176 109.8865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 AuxInfo=1/0/N:18,25,14,28,26,27,20,22,23,24,17,19,7,11,9,10,8,21,6,12,16,15,13,4,5,3,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:56O1OO1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s10;s5;s1s5;s13;s2s12;s3s11;s12;s14;s15;s17;s16;s19s20;s21;s21;s2;s23;s24;s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3149872 0.0866209 0.0811116 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= 317 318 318 319 320 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20764 LenP2D= 62648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.14D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 317 317 317 318 318 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1226.24680179973 -1226.41143201676 -0.164630217028 -1226.53260932193 -0.121177305171 -1225.48613095430 1.046478367629 -1226.65106189987 -1.164930945564 -1226.72721730004 -0.076155400168 -1226.75895752589 -0.031740225854 -1226.75960099207 -0.000643466176 -1226.75977911359 -0.000178121520 -1226.75982471362 -0.000045600038 -1226.76011194428 -0.000287230659 -1226.76012536513 -0.000013420844 -1226.76011972405 0.000005641076 -1226.76012756499 -0.000007840935 -1226.76012780884 -0.000000243858 -1226.76012781354 -0.000000004696 -1226.76012781388 -0.000000000339 -1226.76012781400 -0.000000000120 -1226.76012781404 -0.000000000047 -1226.76012781 19 1.221756817618e+03 -8.181928489209e+03 3.072171422460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. -7.66241580e-02 -7.20566613e-01 6.53314229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051532338 0.035453510 -0.032971313 0.004559031 0.003061505 -0.000700982 -0.048211779 0.004175066 0.053700340 -0.015194783 0.017339186 0.010882098 -0.001469747 -0.002182132 0.012234542 -0.008213648 -0.000202126 -0.001300354 -0.005908068 0.007853442 -0.011043549 0.004529171 -0.014131548 -0.004756882 0.011775358 -0.006777780 -0.008396307 0.004916298 -0.003609487 0.004603245 -0.002708517 0.002021881 -0.008719637 -0.000683722 0.004270327 -0.003295428 -0.047457150 -0.038789550 0.022643764 -0.006268339 -0.001107328 0.010260398 -0.002102704 0.006438116 -0.014733387 0.051782008 -0.001588074 -0.043715930 -0.001630108 0.000401757 -0.005332512 0.005502114 0.006488501 -0.001001935 0.001779862 -0.002432356 0.005637932 -0.011738131 -0.001864072 -0.004267967 -0.009966459 -0.000136376 0.000754654 -0.006249215 -0.005184114 0.007705243 0.000540797 -0.003672453 -0.009211626 -0.003903903 0.004403276 0.009149241 0.019884743 0.008774605 -0.006173669 0.006123798 -0.005378406 -0.005990580 0.000353331 0.005829587 0.008140031 0.011450472 0.000465371 0.001867016 0.004951359 0.005275346 0.004767468 -0.000733930 -0.004829983 -0.001282571 0.000349296 -0.006064111 0.001565651 0.002249336 0.001888289 -0.006574607 -0.004201102 0.000529893 -0.002319876 0.000322889 -0.003521812 0.003676548 -0.001820548 0.002303900 -0.002634634 0.005192938 -0.001546676 -0.009258672 0.000342534 -0.005277587 -0.001013215 -0.003484038 0.003224387 0.001835033 0.002484656 -0.000812421 0.002459367 -0.001023838 0.002007889 -0.003930536 0.002230395 -0.001745952 -0.000916888 0.000600792 0.001793131 -0.002550602 0.002072575 -0.000525968 -0.000024014 -0.002659363 0.001863814 -0.003780035 -0.002871003 0.002274672 0.005874166 0.002300179 -0.001441052 0.004777428 -0.004787994 -0.000785693 -0.000726377 -0.002346016 -0.001575428 0.002361191 -0.001407429 -0.001553993 -0.003064708 -0.002117384 0.000247896 0.000192307 -0.003426957 -0.004988711 0.009040412 -0.000780145 -0.008879413 0.004249445 -0.003461180 0.001524043 0.009333711 0.003205601 -0.002373729 -0.002390153 0.001535785 0.002708554 0.003492126 0.004259542 0.000360385 0.000875590 0.053700340 0.011930925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.78462233189 -1226.78460464176 0.000017690129 -1226.78479054196 -0.000185900195 -1226.78479406335 -0.000003521388 -1226.78478191999 0.000012143359 -1226.78480220803 -0.000020288037 -1226.78480282248 -0.000000614451 -1226.78480283298 -0.000000010501 -1226.78480283329 -0.000000000315 -1226.78480283344 -0.000000000143 -1226.78480283345 -0.000000000012 -1226.78480283 11 1.220594001165e+03 -8.100082166717e+03 3.031910543695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.094658 -0.052653 -0.047127 -0.036698 -0.007572 -0.007198 0.036448 0.080100 0.083034 0.086558 0.089412 0.094706 0.095531 0.099421 0.101877 0.110609 0.114101 0.120134 0.120542 0.123594 0.124469 0.125328 0.129864 0.134359 0.138134 0.142771 0.145064 0.147175 0.154192 0.158156 0.165070 0.168345 0.170582 0.174857 0.178450 0.183779 0.184455 0.188449 0.191884 0.194375 0.197070 0.200738 0.203258 0.205235 0.209454 0.212342 0.220621 0.223064 0.226956 0.231377 0.238730 0.242431 0.246109 0.253661 0.259214 0.264117 0.267267 0.270024 0.273803 0.276881 0.282102 0.285441 0.288932 0.295995 0.297092 0.302579 0.305433 0.312706 0.315418 0.316833 0.321613 0.330196 0.332949 0.337662 0.340991 0.343097 0.349172 0.352859 0.357914 0.360150 0.362889 0.364764 0.370033 0.373494 0.379648 0.382172 0.388309 0.392303 0.393102 0.396104 0.400820 0.405053 0.408044 0.411652 0.413498 0.419091 0.422412 0.430310 0.435184 0.440222 0.442480 0.449780 0.459114 0.461928 0.469991 0.472646 0.477066 0.481420 0.488091 0.491939 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22.648400 22.661043 22.668737 22.679283 22.686616 22.690038 22.694444 22.722899 22.769256 22.772289 31.565071 31.597356 41.549527 41.582145 41.615066 29.115785 29.117049 29.116898 22.045682 22.049005 15.956106 15.958288 15.955337 15.954822 15.957737 15.959019 15.953460 15.956071 15.954432 15.955788 15.955509 15.955698 15.954321 15.954361 15.954521 15.955819 15.957047 15.957283 15.958335 15.954436 15.955988 15.956677 15.957395 2.522642 2.614657 2.432833 1.989799 1.714740 1.510158 1.600108 1.495138 1.602770 1.697575 1.576359 1.623609 1.573467 1.590780 1.455172 1.648264 1.557551 1.570345 1.520274 1.474656 1.522590 1.527543 1.489690 1.390211 1.375433 1.327828 1.630773 1.337243 1.285817 1.298027 1.251884 1.259526 1.309892 1.185912 1.270172 1.276728 1.340399 1.244334 1.252577 1.055887 1.392804 1.191135 1.345528 1.268071 1.564803 1.399626 1.494517 1.128295 1.458502 1.601275 1.383098 1.257340 1.372682 1.354844 1.366107 1.440928 1.502085 1.369825 1.359744 1.442397 1.364678 1.494081 1.396682 1.918328 1.391372 1.335616 1.271117 1.178545 1.297522 1.779967 2.319833 1.950591 2.311284 1.757547 1.728251 1.470752 1.385061 1.602586 1.712796 2.063613 1.937938 1.642669 1.309991 1.195332 1.467660 1.390805 1.263508 1.286618 1.634765 1.243193 1.598064 1.207806 1.521414 1.208651 1.245678 1.284629 1.173292 1.196793 1.233889 1.224266 1.189946 1.383896 1.308158 1.475188 1.463037 1.443776 1.308353 1.507157 1.480195 1.646762 1.491427 1.318554 1.260508 1.263159 1.338218 1.355249 1.105817 1.330635 1.386320 1.348574 1.419568 1.329794 1.361022 1.527676 1.533043 1.294833 1.514182 1.440866 1.568444 1.517393 1.372244 1.371530 1.384514 1.478404 1.670173 1.708849 1.519465 1.551975 1.280463 1.516303 1.435636 1.718479 1.597475 1.502239 1.409576 1.885492 1.837615 1.775688 1.883936 1.790342 1.581691 1.595699 1.602445 1.992641 1.613686 2.098618 1.999344 1.630957 1.883311 1.822713 1.930152 1.847907 1.683659 1.725429 1.941099 1.982578 2.188362 2.044388 2.120114 2.037740 2.300227 1.976139 2.274119 1.846495 1.982201 1.937720 2.093777 1.963257 2.117763 2.098411 1.830493 1.804348 2.108342 2.081853 1.861848 2.200381 1.990633 2.307251 2.758911 2.016642 2.317472 1.962296 2.062271 2.078011 2.139215 2.066117 3.260032 1.933288 2.991548 2.630685 1.982897 2.128456 1.896812 2.111908 2.166131 2.156984 2.354020 2.727307 2.474204 2.525993 2.516388 2.257988 2.520234 2.474210 2.497956 2.382160 2.666068 2.593437 2.652467 2.718445 2.724247 2.847521 2.884787 2.872329 2.874886 2.834727 2.981223 2.968476 2.908322 2.873323 2.877532 2.858941 2.950446 2.907567 2.848514 2.916028 2.911866 2.913073 2.767640 2.954056 2.898912 2.905054 2.818379 2.889356 2.721706 2.757020 2.754462 2.758302 2.793175 2.665776 2.770236 2.697220 2.820199 2.743047 2.721744 2.761154 2.682980 2.894099 2.775548 2.847836 2.784515 2.878934 2.796551 2.806775 2.822778 2.824786 2.835636 2.881892 2.772773 2.891897 3.079057 2.942939 3.013417 2.915868 3.501326 3.700826 4.646220 4.660460 5.235902 5.525485 57.409628 57.406951 57.404735 57.412265 57.408299 57.393838 57.405821 57.405191 57.406383 57.409219 57.402724 57.401232 57.411019 57.395769 57.394453 57.393400 57.391953 57.383666 57.384091 57.387414 57.389402 57.380319 57.383259 80.070759 80.069917 105.844853 105.840904 105.841828 1.220594001165D+03 PT22051.100S 2017-11-20T14:46:08.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13238 0.85927 0.96098 0.86683 1.05330 1.23753 1.13871 0.28570 0.39824 0.33753 1.13226 0.85937 0.93620 0.91950 1.05030 1.27396 1.13247 0.24280 0.45581 0.29275 1.13241 0.85926 0.96797 0.85225 1.23669 0.97231 1.20673 0.32512 0.35352 0.30573 1.15953 0.83067 0.84262 0.76068 1.03999 1.03960 0.89387 0.25774 0.20133 0.05546 1.15921 0.83093 0.81202 0.79078 1.08360 0.97158 1.01627 0.26840 0.12193 0.20468 1.17444 0.81396 0.73623 0.57339 0.90862 0.83653 0.82126 0.12112 0.08615 0.04013 1.17427 0.81414 0.72453 0.64828 0.85327 0.93936 0.88038 0.08426 0.22095 0.15704 1.17437 0.81404 0.73264 0.65433 0.78465 0.89189 0.94878 0.09284 0.15875 0.23729 1.17438 0.81415 0.73673 0.61962 0.88336 0.90711 0.82841 0.11904 0.19538 0.13885 1.17431 0.81405 0.72432 0.69609 0.86446 0.89781 0.87155 0.05492 0.17265 0.11942 1.17425 0.81402 0.72526 0.64841 0.90559 0.91529 0.87303 0.11943 0.22821 0.12348 1.17430 0.81388 0.75393 0.36903 0.90041 0.83183 0.86285 -0.06619 0.16974 -0.07668 1.17453 0.81402 0.79336 0.24021 0.80387 0.83512 0.85577 0.07304 0.07280 0.08495 1.17421 0.81413 0.72276 0.65038 0.92027 0.88334 0.89375 0.18881 0.06718 0.18431 1.17440 0.81378 0.77564 0.29071 0.77967 0.84421 0.93364 -0.02810 0.14675 -0.00841 1.17457 0.81369 0.79462 0.33447 0.91375 0.65575 0.92144 0.04275 0.18068 0.05439 1.17438 0.81398 0.75371 0.53280 0.90986 0.79824 0.91701 0.04277 0.20218 0.21370 1.17421 0.81434 0.72419 0.69004 0.93537 0.86164 0.92581 0.23426 0.13324 0.21453 1.17427 0.81405 0.74561 0.53431 0.91536 0.83018 0.91543 0.02325 0.24274 0.18565 1.17435 0.81415 0.75155 0.52086 0.93361 0.80752 0.89260 0.14879 0.19006 0.00879 1.17434 0.81384 0.75743 0.43267 0.91291 0.82794 0.88059 -0.10957 0.06955 -0.06527 1.17438 0.81408 0.75425 0.53981 0.91550 0.79770 0.90624 0.05928 0.20987 0.05750 1.17436 0.81400 0.75404 0.54688 0.92662 0.82129 0.87986 0.01870 0.21992 0.19258 1.17438 0.81398 0.75504 0.54588 0.94259 0.81362 0.86285 0.11220 0.20437 0.14934 1.17430 0.81420 0.74608 0.72180 0.94689 0.95001 0.76152 0.21853 0.17511 0.08972 1.17438 0.81409 0.75460 0.51686 0.93217 0.81749 0.87351 0.07286 0.18429 0.10813 1.17438 0.81411 0.75579 0.51511 0.92279 0.81828 0.88163 -0.02570 0.19888 0.17501 1.17441 0.81412 0.75862 0.51680 0.94604 0.80415 0.86403 0.14009 0.14496 0.06632 0.51400 0.25376 0.51780 0.26511 0.50563 0.21876 0.51061 0.21670 0.51607 0.27099 0.51370 0.25942 0.51816 0.26600 0.50801 0.23952 0.50917 0.23559 0.49810 0.24318 0.50976 0.24719 0.50548 0.24090 0.50930 0.24872 0.51558 0.22465 0.50911 0.25095 0.51330 0.26843 0.51539 0.27235 0.51789 0.23004 0.51882 0.24881 0.51827 0.25244 0.51920 0.23218 0.51364 0.22239 0.50041 0.17772 0.51784 0.26350 0.51816 0.26235 0.51891 0.24692 0.51881 0.24591 0.51856 0.24591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270460 -0.295428 -0.211998 -0.081502 -0.259417 -0.111835 -0.496486 -0.489561 -0.417051 -0.389587 -0.526969 0.266889 0.252340 -0.499159 0.277703 0.113890 -0.358630 -0.707628 -0.380856 -0.242279 0.305570 -0.228613 -0.348258 -0.374253 -0.598148 -0.248385 -0.230276 -0.229539 0.232244 0.217089 0.275614 0.272687 0.212946 0.226875 0.215838 0.252476 0.255231 0.258714 0.243050 0.253628 0.241981 0.259765 0.239937 0.218279 0.212260 0.252072 0.232362 0.229292 0.248616 0.263965 0.321876 0.218659 0.219492 0.234166 0.235280 0.235531 0.00000 -9.98770 -9.98404 -9.97417 -9.94876 -9.94613 -9.93470 -9.92197 -9.92068 -9.91977 -9.91787 -9.91764 -9.91634 -9.91627 -9.91588 -9.91380 -9.91113 -9.90639 -9.89825 -9.89509 -9.89387 -9.88866 -9.88361 -9.86901 -0.97582 -0.94547 -0.92920 -0.85411 -0.82301 -0.78673 -0.77607 -0.71539 -0.70028 -0.68992 -0.68641 -0.68538 -0.67960 -0.66017 -0.64168 -0.63486 -0.59368 -0.57785 -0.56442 -0.55753 -0.54619 -0.54493 -0.52535 -0.50328 -0.49602 -0.48637 -0.46767 -0.46030 -0.44997 -0.44071 -0.43025 -0.42297 -0.41799 -0.41507 -0.41200 -0.40935 -0.40447 -0.40153 -0.39377 -0.39262 -0.38479 -0.38308 -0.37751 -0.36224 -0.36089 -0.35425 -0.34784 -0.34461 -0.33889 -0.33218 -0.32929 -0.32388 -0.32273 -0.32032 -0.31533 -0.30810 -0.30333 -0.30247 -0.29848 -0.29534 -0.29309 -0.28859 -0.28523 -0.28031 -0.27591 -0.27432 -0.23948 -0.23797 -0.23493 -0.20758 -0.20296 -0.19346 -0.18398 -0.14255 -0.09466 -0.05265 -0.04713 -0.03670 -0.00757 -0.00720 0.03645 0.08010 0.08303 0.08656 0.08941 0.09471 0.09553 0.09942 0.10188 0.11061 0.11410 0.12013 0.12054 0.12359 0.12447 0.12533 0.12986 0.13436 0.13813 0.14277 0.14506 0.14718 0.15419 0.15816 0.16507 0.16834 0.17058 0.17486 0.17845 0.18378 0.18446 0.18845 0.19188 0.19438 0.19707 0.20074 0.20326 0.20524 0.20945 0.21234 0.22062 0.22306 0.22696 0.23138 0.23873 0.24243 0.24611 0.25366 0.25921 0.26412 0.26727 0.27002 0.27380 0.27688 0.28210 0.28544 0.28893 0.29600 0.29709 0.30258 0.30543 0.31271 0.31542 0.31683 0.32161 0.33020 0.33295 0.33766 0.34099 0.34310 0.34917 0.35286 0.35791 0.36015 0.36289 0.36476 0.37003 0.37349 0.37965 0.38217 0.38831 0.39230 0.39310 0.39610 0.40082 0.40505 0.40804 0.41165 0.41350 0.41909 0.42241 0.43031 0.43518 0.44022 0.44248 0.44978 0.45911 0.46193 0.46999 0.47265 0.47707 0.48142 0.48809 0.49194 0.49322 0.50760 0.50952 0.52443 0.52887 0.53866 0.54792 0.55163 0.56955 0.57773 0.59053 0.59732 0.60903 0.60980 0.61339 0.61727 0.63145 0.63802 0.64667 0.65429 0.66519 0.66806 0.68337 0.70575 0.71364 0.72714 0.72815 0.75924 0.78282 0.79219 0.79533 0.80367 0.83458 0.84081 0.85726 0.86937 0.88181 0.89916 0.90146 0.91062 0.91254 0.91912 0.92466 0.93234 0.94346 0.95140 0.96031 0.96863 0.97487 0.97841 0.97890 0.99658 1.00770 1.02628 1.03141 1.04534 1.04987 1.05442 1.06287 1.08425 1.08909 1.10796 1.11209 1.11728 1.12523 1.12609 1.14046 1.15068 1.16461 1.16898 1.18261 1.19949 1.20622 1.21492 1.22206 1.23413 1.24950 1.25825 1.27777 1.28191 1.30685 1.31633 1.32399 1.33927 1.38440 1.39346 1.42181 1.46282 1.47055 1.47663 1.53221 1.56992 1.67476 1.68719 1.79080 1.84709 22.30751 22.31400 22.46102 22.49595 22.51731 22.53343 22.54501 22.55383 22.57981 22.58212 22.60283 22.60615 22.62446 22.64840 22.66104 22.66874 22.67928 22.68662 22.69004 22.69444 22.72290 22.76926 22.77229 31.56507 31.59736 41.54953 41.58214 41.61507 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 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294949 -0.280616 -0.248317 -0.079850 -0.233009 -0.126430 -0.478035 -0.456312 -0.398766 -0.349721 -0.517550 0.275275 0.209198 -0.483875 0.260441 0.134631 -0.343011 -0.691658 -0.362476 -0.248219 0.277549 -0.228773 -0.334052 -0.346721 -0.579165 -0.249061 -0.230354 -0.223370 0.227934 0.203841 0.272267 0.240469 0.215400 0.247998 0.208637 0.224813 0.229689 0.248965 0.238618 0.250882 0.237076 0.250480 0.243569 0.214040 0.205142 0.245246 0.230353 0.227388 0.250761 0.274257 0.307669 0.216981 0.219250 0.230730 0.231994 0.232748 0.00000 -1.76068926e-01 -8.60816863e-01 5.61033207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4475 -2.1880 1.4260 2.6497 -127.9103 -174.9956 -154.3920 7.1937 -2.1675 2.0650 24.5223 -22.5630 -1.9593 7.1937 -2.1675 2.0650 190.2861 -9.0565 5.3754 9.4892 -10.7252 7.3929 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0.000005980 0.000003229 0.000009503 0.000010464 0.000017834 0.000000587 0.000010742 -0.000010261 0.000008445 0.000008646 0.000015751 0.000005637 -0.000011248 -0.000016182 0.000005770 0.000004723 0.000002832 0.000006385 -0.000015552 -0.000008569 0.000013524 -0.000015879 0.000005133 -0.000003479 0.000006062 -0.000021953 -0.000001819 -0.000007555 -0.000008159 0.000001322 -0.000005138 0.000004825 0.000002772 -0.000000992 -0.000003101 352.2576999999998 AuxInfo=1/0/N:18,25,14,28,26,27,20,22,23,24,17,19,7,11,9,10,8,21,6,12,16,15,13,4,5,3,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:56O1OO1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s10;s5;s1s5;s13;s2s12;s3s11;s12;s14;s15;s17;s16;s19s20;s21;s21;s2;s23;s24;s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210862 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:18,25,14,28,26,27,20,22,23,24,17,19,7,11,9,10,8,21,6,12,16,15,13,4,5,3,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:56O1OO1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s10;s5;s1s5;s13;s2s12;s3s11;s12;s14;s15;s17;s16;s19s20;s21;s21;s2;s23;s24;s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9570.inp" -scrdir="/scratch/" chk=000210862-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 000210862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000067 0.046830 0.016850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.528943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2620.7928786346 336 784 336 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C23H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 AuxInfo=1/0/N:18,25,14,28,26,27,20,22,23,24,17,19,7,11,9,10,8,21,6,12,16,15,13,4,5,3,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:56O1OO1NNCCCCCCC3C3CC3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s10;s5;s1s5;s13;s2s12;s3s11;s12;s14;s15;s17;s16;s19s20;s21;s21;s2;s23;s24;s26s27;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s17;s18;s18;s18;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3149873 0.0866209 0.0811116 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= 25200 NPrTT= 127932 LenC2= 20764 LenP2D= 62648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.14D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 317 317 317 318 318 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1226.27689373903 -1226.33203566833 -0.055141929302 -1224.14140578766 2.190629880672 -1226.59407821130 -2.452672423643 -1226.65683418047 -0.062755969166 -1226.54292245377 0.113911726696 -1226.77276814415 -0.229845690381 -1226.78348951880 -0.010721374642 -1226.78441776389 -0.000928245093 -1226.78457875654 -0.000160992654 -1226.78459315103 -0.000014394489 -1226.78478259454 -0.000189443512 -1226.78408739616 0.000695198380 -1226.78485223088 -0.000764834720 -1226.78488986396 -0.000037633074 -1226.78489158983 -0.000001725876 -1226.78489257377 -0.000000983940 -1226.78489260670 -0.000000032931 -1226.78489260963 -0.000000002924 -1226.78489261016 -0.000000000532 -1226.78489261025 -0.000000000088 -1226.78489261014 0.000000000109 -1226.78489261 22 1.220593584516e+03 -8.100081883976e+03 3.031910528216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523196 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= 700000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 6.02D+02 1.12D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 2.07D+02 1.74D+00. 168 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 5.93D-01 6.03D-02. 168 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.62D-04 6.87D-04. 103 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 2.93D-08 1.27D-05. 4 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 4.96D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 2.34D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 9.02D-15 Solved reduced A of dimension 782 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.441 14.604 265.851 28.599 -6.640 191.346 593.755 45.060 526.110 71.344 -11.437 321.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10970.800S 2017-11-20T15:54:09.000+01:00 -18.79840 -18.75238 -18.71558 -14.02468 -13.96899 -9.98770 -9.98406 -9.97417 -9.94876 -9.94613 -9.93471 -9.92197 -9.92068 -9.91977 -9.91786 -9.91764 -9.91634 -9.91626 -9.91587 -9.91380 -9.91112 -9.90640 -9.89824 -9.89510 -9.89387 -9.88866 -9.88361 -9.86901 -0.97581 -0.94548 -0.92921 -0.85412 -0.82301 -0.78673 -0.77606 -0.71539 -0.70028 -0.68992 -0.68641 -0.68538 -0.67960 -0.66017 -0.64168 -0.63486 -0.59368 -0.57785 -0.56442 -0.55753 -0.54619 -0.54493 -0.52535 -0.50328 -0.49602 -0.48637 -0.46766 -0.46030 -0.44997 -0.44070 -0.43025 -0.42298 -0.41799 -0.41507 -0.41200 -0.40935 -0.40447 -0.40153 -0.39377 -0.39262 -0.38479 -0.38308 -0.37751 -0.36224 -0.36089 -0.35425 -0.34784 -0.34461 -0.33889 -0.33218 -0.32929 -0.32388 -0.32273 -0.32032 -0.31533 -0.30810 -0.30333 -0.30248 -0.29848 -0.29534 -0.29309 -0.28858 -0.28523 -0.28031 -0.27591 -0.27432 -0.23948 -0.23797 -0.23493 -0.20758 -0.20297 -0.19347 -0.18400 -0.14256 -0.09466 -0.05265 -0.04712 -0.03669 -0.00757 -0.00720 0.03647 0.08010 0.08306 0.08655 0.08942 0.09470 0.09553 0.09943 0.10188 0.11061 0.11410 0.12013 0.12054 0.12360 0.12447 0.12533 0.12985 0.13435 0.13814 0.14279 0.14507 0.14717 0.15418 0.15815 0.16507 0.16835 0.17057 0.17486 0.17845 0.18378 0.18445 0.18845 0.19188 0.19437 0.19706 0.20073 0.20327 0.20523 0.20945 0.21235 0.22060 0.22306 0.22695 0.23138 0.23872 0.24244 0.24612 0.25366 0.25921 0.26411 0.26725 0.27002 0.27379 0.27688 0.28210 0.28544 0.28893 0.29598 0.29710 0.30258 0.30545 0.31270 0.31542 0.31685 0.32162 0.33021 0.33294 0.33765 0.34100 0.34308 0.34917 0.35286 0.35790 0.36013 0.36288 0.36479 0.37002 0.37350 0.37963 0.38218 0.38831 0.39231 0.39309 0.39612 0.40085 0.40505 0.40805 0.41166 0.41350 0.41908 0.42240 0.43034 0.43518 0.44020 0.44246 0.44976 0.45915 0.46192 0.46998 0.47264 0.47705 0.48142 0.48810 0.49191 0.49321 0.50761 0.50952 0.52441 0.52886 0.53863 0.54791 0.55164 0.56953 0.57772 0.59052 0.59731 0.60903 0.60981 0.61339 0.61727 0.63145 0.63799 0.64667 0.65425 0.66518 0.66802 0.68336 0.70576 0.71362 0.72713 0.72814 0.75923 0.78280 0.79217 0.79533 0.80367 0.83455 0.84078 0.85724 0.86936 0.88177 0.89915 0.90146 0.91063 0.91255 0.91911 0.92466 0.93234 0.94346 0.95140 0.96029 0.96864 0.97487 0.97840 0.97888 0.99655 1.00769 1.02628 1.03141 1.04533 1.04985 1.05441 1.06288 1.08424 1.08908 1.10796 1.11207 1.11727 1.12523 1.12608 1.14045 1.15067 1.16461 1.16898 1.18260 1.19949 1.20621 1.21492 1.22206 1.23413 1.24950 1.25824 1.27776 1.28192 1.30686 1.31634 1.32400 1.33927 1.38439 1.39347 1.42182 1.46282 1.47055 1.47660 1.53221 1.56993 1.67476 1.68720 1.79079 1.84714 22.30751 22.31400 22.46101 22.49595 22.51731 22.53343 22.54501 22.55383 22.57981 22.58212 22.60283 22.60614 22.62445 22.64840 22.66105 22.66874 22.67928 22.68662 22.69004 22.69444 22.72290 22.76926 22.77229 31.56505 31.59734 41.54952 41.58216 41.61504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294782 -0.280650 -0.248298 -0.079871 -0.232729 -0.127043 -0.477838 -0.456200 -0.398805 -0.349656 -0.517731 0.275441 0.208956 -0.483935 0.260368 0.134639 -0.343081 -0.691699 -0.362416 -0.248223 0.277543 -0.228777 -0.334047 -0.346686 -0.579114 -0.249094 -0.230329 -0.223389 0.228034 0.203835 0.272287 0.240511 0.215358 0.248045 0.208626 0.224765 0.229739 0.249006 0.238660 0.250915 0.237089 0.250479 0.243583 0.214057 0.205152 0.245201 0.230355 0.227387 0.250769 0.274234 0.307637 0.216954 0.219285 0.230738 0.231986 0.232759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.294782 -0.280650 -0.248298 -0.079871 -0.232729 0.100991 -0.001716 -0.000331 0.057866 0.104847 -0.030065 0.275441 0.208956 0.004069 0.260368 0.134639 -0.092602 -0.028908 -0.117214 -0.017868 0.277543 -0.001390 -0.083278 -0.072452 0.164763 -0.018356 0.001657 0.009370 0.00000 -1.01979101e-01 -7.34130674e-01 -7.33167029e-01 3.52441036e+02 1.46036740e+01 2.65851037e+02 2.85986996e+01 -6.63950747e+00 1.91345689e+02 -0.0007 -0.0006 -0.0002 0.2943 5.5574 11.1287 16.9436 29.2389 33.6711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9584 29.1872 33.6196 38.7552 46.4382 52.1547 63.0539 76.9656 81.9632 92.1629 102.7638 111.8210 119.5876 143.1582 161.1451 179.3649 192.3572 204.4510 206.9618 219.6982 235.2076 267.8979 285.4922 298.0189 311.8633 332.6577 335.6341 376.5446 380.1879 396.1946 400.4307 416.2260 424.6706 451.9585 494.2766 499.8159 516.6175 553.4441 565.7113 569.9813 576.0193 611.6728 614.9988 632.1986 666.4944 689.9226 696.2487 736.9509 746.3409 755.2153 758.0991 760.0267 783.1039 801.7389 806.6339 807.6470 842.7283 847.3962 858.9281 866.7715 903.1997 923.4178 937.8097 943.5212 963.3699 969.4120 974.2694 978.9562 986.5097 990.1448 991.0488 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