Gaussian 09 GINC-KIMIK2074 CBGUSER 000292341 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2701999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,12,11,9,17,19,18,20,16,15,4,5,10,8,7,6,13,14,3,1,2/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:50NNCCCC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;;s7;s7;s6s7;s8;s9s11;s1;s2;s6;s8s15;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s5;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22434.inp" -scrdir="/scratch/" chk=000292341.chk nprocshared=4 mem=3GB #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 000292341 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 4 13 3 5 14 6 27 5 28 29 30 31 10 15 8 9 10 11 16 12 32 33 34 12 35 36 37 38 17 19 18 20 16 39 40 21 41 22 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 1.5034 1.4971 1.4182 1.502 1.4996 1.4339 1.5246 1.1299 1.5451 1.1116 1.1083 1.1126 1.1071 1.4078 1.3995 1.4171 1.5027 1.387 1.5021 1.3873 1.5505 1.105 1.1042 1.0867 1.5505 1.1047 1.1046 1.1018 1.1018 1.4137 1.4149 1.4133 1.4103 1.4048 1.0893 1.0867 1.3951 1.0848 1.3938 1.0872 1.3928 1.0864 1.3947 1.0903 1.3971 1.0899 1.3989 1.0899 1.3995 1.0901 1.3977 1.0899 1.0854 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 3 3 4 3 3 5 1 1 1 2 2 6 1 1 1 5 5 28 2 2 2 4 4 30 3 3 10 8 8 9 7 7 11 7 7 7 12 12 32 6 6 7 8 8 8 12 12 35 9 9 9 11 11 37 1 1 17 2 2 18 6 6 16 8 8 15 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 13 13 5 14 14 2 6 27 6 27 27 5 28 29 28 29 29 4 30 31 30 31 31 10 15 15 9 10 10 11 16 16 12 32 33 32 33 33 7 34 34 12 35 36 35 36 36 11 37 38 37 38 38 17 19 19 18 20 20 16 39 39 15 40 40 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 108.8767 121.4491 119.7262 106.2165 118.7829 117.2977 105.0282 116.5595 106.6106 107.0632 111.8222 109.7519 105.3354 107.6802 112.9461 111.577 111.4175 107.8696 106.6351 106.9841 112.6323 111.3539 111.6946 107.4901 122.0883 117.5321 120.3717 111.0707 120.8897 128.0396 111.1405 120.4544 128.4051 105.2058 111.1454 111.3381 111.3612 111.3848 106.5028 118.6685 120.7818 120.5473 105.1891 111.2488 111.2741 111.3794 111.3728 106.4755 107.3938 110.7138 110.6916 110.7023 110.7017 106.6759 120.1558 120.319 119.2643 118.8 121.7102 119.1591 120.8813 120.1267 118.9859 118.73 121.1193 120.1505 119.7978 121.0045 119.186 119.9281 120.3864 119.6723 119.8201 120.8368 119.3422 120.0756 120.2948 119.6279 120.9067 119.3347 119.7585 120.7682 119.4846 119.747 120.9065 119.4012 119.692 120.6772 119.4634 119.8591 119.3031 120.4065 120.2904 119.3916 120.2764 120.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 4 4 4 13 13 13 3 3 3 13 13 13 3 3 4 4 5 5 5 14 14 14 3 3 3 14 14 14 3 3 5 5 1 1 2 2 27 27 1 1 1 28 28 28 29 29 29 3 3 15 15 3 3 10 10 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 16 16 16 7 7 11 11 7 7 7 32 32 32 33 33 33 8 8 8 35 35 35 36 36 36 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 6 6 39 39 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 3 3 3 3 3 3 5 5 5 5 5 5 14 14 14 14 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 2 6 27 2 6 27 5 28 29 5 28 29 17 19 17 19 1 6 27 1 6 27 4 30 31 4 30 31 18 20 18 20 10 15 10 15 10 15 2 30 31 2 30 31 2 30 31 7 34 7 34 16 39 16 39 11 16 11 16 12 32 33 12 32 33 6 34 6 34 12 35 36 12 35 36 15 40 15 40 11 37 38 11 37 38 11 37 38 9 37 38 9 37 38 9 37 38 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 8 40 8 40 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 50 22.405 -95.8806 141.2044 167.8303 49.5447 -73.3703 -7.4362 -126.6222 114.3857 -153.5543 87.2596 -31.7325 -164.4413 21.4679 -22.6355 163.2737 -28.6892 95.83 -143.9248 106.1178 -129.363 -9.1178 24.3743 -94.8756 147.2326 -111.2183 129.5318 11.64 -172.3553 14.3051 -42.4077 144.2528 25.3235 -155.6995 -91.8487 87.1284 146.593 -34.4299 -10.4379 105.9312 -133.881 106.1196 -137.5113 -17.3235 -133.2451 -16.876 103.3118 179.7544 -0.8018 0.8057 -179.7504 -179.6272 -0.5309 -0.6317 178.4646 0.0855 -179.9865 -179.984 -0.056 -0.1072 120.5459 -120.8941 179.9685 -59.3784 59.1816 -0.4671 -179.9123 179.4505 0.0053 -0.0254 120.6958 -120.7525 -179.9462 -59.225 59.3267 0.2429 -179.5586 -179.8428 0.3557 0.0879 -120.877 121.0389 -120.4231 118.612 0.5278 120.8442 -0.1207 -118.2049 -0.041 120.9311 -120.9857 -120.6764 0.2957 118.379 120.6212 -118.4067 -0.3234 -173.7619 4.9843 0.391 179.1372 173.7518 -6.5773 -0.3913 179.2795 -173.4827 5.1882 0.0296 178.7005 173.2353 -7.2283 -0.0809 179.4554 0.0991 179.9026 -179.0073 0.7962 -0.277 179.6945 -179.046 0.9255 -0.0518 179.7824 -178.7323 1.102 0.2771 -179.9084 -179.3987 0.4158 0.1555 179.9528 -179.384 0.4133 0.1568 -179.924 -179.8146 0.1047 0.124 -179.9632 -179.7098 0.203 -0.157 179.9237 -179.9709 0.1097 -0.1759 179.9113 -179.9724 0.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18069 LenP2D= 56048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.64D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00214 0.00300 0.00431 0.00524 0.00808 0.01048 0.01286 0.01367 0.01518 0.01563 0.01683 0.01887 0.01912 0.01957 0.01998 0.02024 0.02029 0.02057 0.02102 0.02109 0.02112 0.02116 0.02122 0.02125 0.02131 0.02138 0.02141 0.02144 0.02145 0.02148 0.02175 0.02199 0.02211 0.02224 0.03156 0.03412 0.03473 0.03916 0.04955 0.05285 0.05619 0.05724 0.05880 0.05999 0.06040 0.06286 0.06937 0.07278 0.07695 0.08024 0.08163 0.08192 0.08229 0.08356 0.09369 0.10784 0.10928 0.15352 0.15834 0.15960 0.15978 0.15999 0.16000 0.16001 0.16002 0.16004 0.16052 0.16063 0.16148 0.16221 0.16294 0.20902 0.21336 0.21761 0.21990 0.22004 0.22013 0.22487 0.22523 0.22795 0.23173 0.23642 0.23891 0.24137 0.24403 0.24726 0.26373 0.26651 0.26833 0.27634 0.29824 0.30128 0.30474 0.30642 0.31501 0.31798 0.32094 0.32334 0.32391 0.32813 0.33010 0.33149 0.33179 0.33193 0.33264 0.33528 0.33546 0.34053 0.34546 0.34713 0.34810 0.34826 0.34829 0.34841 0.35124 0.35153 0.35237 0.35277 0.35329 0.35385 0.35543 0.37210 0.38490 0.39308 0.40242 0.41136 0.41696 0.42024 0.42483 0.43414 0.43924 0.44563 0.44984 0.45511 0.45867 0.46071 0.46122 0.46616 0.46669 0.46850 0.48694 0.49965 0.53600 RFO step: Lambda=-1.46550856D-07. 1 2 3 0.00103370 0.00000102 0.00000000 0.00000086 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.79687 2.78319 2.64746 2.80501 2.77571 2.64690 2.91259 2.10582 2.91414 2.09963 2.09217 2.10201 2.08726 2.68100 2.67425 2.68768 2.87986 2.65515 2.87972 2.65973 2.95050 2.09651 2.08805 2.07220 2.95065 2.08794 2.09657 2.08998 2.08591 2.70056 2.70027 2.70032 2.69950 2.67585 2.07571 2.07138 2.66378 2.06789 2.66437 2.06823 2.66241 2.06536 2.66122 2.06531 2.67167 2.07205 2.67105 2.07200 2.67340 2.07189 2.67369 2.07183 2.06899 2.06888 1.96977 2.14768 2.12874 1.94397 2.17370 2.14789 1.77689 1.97591 1.92554 1.98215 1.91149 1.88981 1.80986 1.93928 1.94498 1.93918 1.94767 1.88348 1.79979 1.96143 1.93130 1.94883 1.94022 1.88272 2.10332 2.09568 2.08409 1.92282 2.10486 2.25519 1.92547 2.09661 2.26079 1.79982 1.92193 1.97694 1.93138 1.96706 1.86753 2.08858 2.08795 2.10654 1.79893 1.97569 1.92233 1.96802 1.93216 1.86754 1.83206 1.90662 1.96828 1.90595 1.96805 1.88177 2.09908 2.12335 2.06075 2.10196 2.12266 2.05817 2.11406 2.08403 2.08508 2.07802 2.10791 2.09725 2.10570 2.09900 2.07848 2.10685 2.09918 2.07705 2.10347 2.09809 2.08114 2.10598 2.09945 2.07771 2.11202 2.07744 2.09373 2.11209 2.07714 2.09391 2.11454 2.07561 2.09303 2.11397 2.07622 2.09300 2.06988 2.10654 2.10676 2.06917 2.10713 2.10687 0.04654 -2.08774 2.07457 -2.81068 1.33823 -0.78265 0.23289 -1.85163 2.33035 3.09362 1.00910 -1.09211 2.95302 -0.18955 0.12109 -3.02148 -0.33567 1.79431 -2.37392 3.00190 -1.15130 0.96365 0.47996 -1.62120 2.55608 -2.85421 1.32782 -0.77808 2.86480 -0.30782 -0.05871 3.05186 0.84788 -2.30825 -1.16742 1.95964 2.98872 -0.16741 -0.41384 1.69592 -2.48376 1.67075 -2.50267 -0.39917 -2.50948 -0.39972 1.70378 3.10875 -0.04936 -0.01841 3.10667 -3.11657 0.03113 0.01065 -3.12484 0.00338 -3.11365 3.12050 0.00347 -0.30781 1.75365 -2.43918 2.86097 -1.36076 0.72960 0.01152 -3.11337 3.12347 -0.00143 0.30246 2.43373 -1.75962 -2.86668 -0.73540 1.35443 -0.01127 3.13478 -3.12300 0.02305 0.48233 -1.55965 2.63141 -1.57251 2.66870 0.57658 2.62032 0.57834 -1.51378 -0.48009 1.56234 -2.62932 -2.61652 -0.57409 1.51743 1.57509 -2.66567 -0.57415 -3.14031 -0.00088 0.00222 -3.14153 3.13823 -0.03702 -0.00433 3.10362 3.09329 -0.06336 -0.01841 3.10813 -3.09647 0.03495 0.01485 -3.13691 0.00422 3.14139 3.13970 -0.00632 0.00203 3.14047 -3.13743 0.00101 0.01011 -3.14047 -3.11661 0.01600 0.00224 3.13806 -3.10603 0.02980 -0.00291 3.13710 -3.13446 0.00556 -0.00416 3.14019 3.14062 0.00178 0.00224 3.13747 -3.13028 0.00494 0.00203 3.14087 -3.13373 0.00510 -0.00583 -3.14106 3.13736 0.00213 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00008 0.00002 -0.00002 -0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00008 0.00004 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 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0.00000 0.00010 -0.00009 0.00004 -0.00001 -0.00003 -0.00002 -0.00015 0.00017 -0.00001 -0.00009 0.00012 -0.00001 0.00003 -0.00003 0.00003 0.00006 -0.00002 0.00005 -0.00004 -0.00006 0.00014 -0.00013 -0.00002 -0.00001 -0.00006 0.00007 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00003 -0.00008 0.00011 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00111 -0.00107 -0.00107 0.00019 0.00023 0.00023 0.00061 0.00060 0.00059 -0.00069 -0.00070 -0.00071 -0.00098 -0.00058 0.00043 0.00084 0.00121 0.00121 0.00121 0.00062 0.00062 0.00062 -0.00090 -0.00089 -0.00087 -0.00033 -0.00032 -0.00031 -0.00004 0.00010 -0.00073 -0.00059 0.00014 -0.00002 0.00010 -0.00006 0.00010 -0.00006 0.00019 0.00025 0.00008 0.00031 0.00036 0.00020 0.00018 0.00023 0.00007 0.00002 -0.00004 0.00018 0.00011 0.00017 -0.00023 0.00001 -0.00039 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-0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00217 -0.00203 -0.00191 -0.00077 -0.00063 -0.00051 0.00115 0.00112 0.00113 -0.00024 -0.00026 -0.00025 -0.00108 -0.00079 0.00044 0.00073 0.00239 0.00249 0.00227 -0.00105 -0.00095 -0.00117 -0.00181 -0.00172 -0.00170 0.00153 0.00162 0.00164 0.00175 0.00212 -0.00210 -0.00173 0.00041 0.00007 0.00028 -0.00005 0.00034 0.00000 0.00041 0.00041 0.00021 0.00059 0.00059 0.00039 0.00036 0.00036 0.00017 -0.00022 -0.00055 0.00011 -0.00022 0.00035 0.00019 0.00001 -0.00015 0.00009 -0.00018 0.00039 0.00012 0.00008 0.00027 0.00021 -0.00025 -0.00006 -0.00012 -0.00017 0.00016 0.00019 0.00052 -0.00022 -0.00036 -0.00039 0.00008 -0.00005 -0.00008 0.00001 -0.00007 -0.00033 -0.00040 -0.00020 -0.00032 -0.00025 -0.00042 -0.00054 -0.00047 -0.00043 -0.00056 -0.00049 0.00025 0.00041 0.00028 0.00044 0.00059 0.00046 0.00042 0.00057 0.00044 0.00004 -0.00003 -0.00024 -0.00031 -0.00007 0.00001 0.00021 0.00029 0.00036 0.00024 0.00000 -0.00012 -0.00037 -0.00016 -0.00001 0.00020 -0.00007 0.00001 0.00009 0.00016 0.00009 0.00005 0.00016 0.00012 -0.00002 0.00003 0.00010 0.00015 -0.00003 -0.00001 -0.00012 -0.00009 0.00004 0.00005 -0.00017 -0.00016 0.00009 -0.00003 0.00013 0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00012 0.00000 -0.00014 -0.00002 -0.00007 -0.00006 -0.00007 -0.00006 2.79697 2.78315 2.64755 2.80480 2.77553 2.64672 2.91266 2.10599 2.91419 2.09971 2.09215 2.10201 2.08734 2.68097 2.67413 2.68770 2.87979 2.65509 2.87973 2.65967 2.95043 2.09649 2.08805 2.07217 2.95059 2.08793 2.09655 2.08997 2.08590 2.70057 2.70018 2.70037 2.69946 2.67579 2.07571 2.07135 2.66373 2.06783 2.66424 2.06823 2.66239 2.06530 2.66120 2.06530 2.67162 2.07203 2.67106 2.07199 2.67332 2.07187 2.67360 2.07183 2.06896 2.06884 1.96964 2.14754 2.12864 1.94446 2.17360 2.14811 1.77708 1.97600 1.92551 1.98190 1.91165 1.88968 1.80998 1.93941 1.94499 1.93908 1.94759 1.88339 1.79987 1.96144 1.93143 1.94871 1.94022 1.88263 2.10295 2.09590 2.08424 1.92284 2.10480 2.25525 1.92547 2.09668 2.26073 1.79984 1.92207 1.97675 1.93148 1.96703 1.86750 2.08852 2.08782 2.10673 1.79894 1.97556 1.92242 1.96796 1.93226 1.86754 1.83215 1.90669 1.96826 1.90599 1.96797 1.88169 2.09914 2.12329 2.06075 2.10186 2.12281 2.05813 2.11397 2.08395 2.08525 2.07802 2.10782 2.09734 2.10570 2.09905 2.07843 2.10691 2.09901 2.07716 2.10345 2.09811 2.08115 2.10594 2.09952 2.07768 2.11200 2.07746 2.09372 2.11207 2.07715 2.09393 2.11456 2.07560 2.09301 2.11403 2.07616 2.09299 2.06989 2.10654 2.10675 2.06915 2.10717 2.10685 0.04437 -2.08977 2.07266 -2.81145 1.33759 -0.78316 0.23404 -1.85051 2.33149 3.09337 1.00883 -1.09236 2.95194 -0.19034 0.12153 -3.02075 -0.33328 1.79680 -2.37166 3.00085 -1.15225 0.96248 0.47815 -1.62291 2.55439 -2.85268 1.32944 -0.77645 2.86654 -0.30570 -0.06081 3.05014 0.84829 -2.30817 -1.16713 1.95959 2.98905 -0.16741 -0.41343 1.69633 -2.48355 1.67134 -2.50208 -0.39878 -2.50911 -0.39935 1.70395 3.10852 -0.04991 -0.01830 3.10645 -3.11622 0.03132 0.01066 -3.12499 0.00347 -3.11384 3.12089 0.00359 -0.30773 1.75392 -2.43897 2.86072 -1.36082 0.72948 0.01135 -3.11321 3.12366 -0.00091 0.30223 2.43337 -1.76001 -2.86660 -0.73545 1.35435 -0.01126 3.13471 -3.12333 0.02264 0.48213 -1.55997 2.63116 -1.57292 2.66816 0.57611 2.61989 0.57779 -1.51427 -0.47983 1.56275 -2.62905 -2.61608 -0.57350 1.51789 1.57550 -2.66510 -0.57371 -3.14027 -0.00091 0.00199 3.14135 3.13815 -0.03700 -0.00412 3.10391 3.09365 -0.06312 -0.01840 3.10801 -3.09684 0.03479 0.01484 -3.13671 0.00415 3.14139 3.13979 -0.00615 0.00212 3.14051 -3.13727 0.00112 0.01009 -3.14044 -3.11652 0.01614 0.00220 3.13805 -3.10615 0.02970 -0.00287 3.13715 -3.13463 0.00539 -0.00408 3.14016 3.14075 0.00180 0.00229 3.13751 -3.13028 0.00494 0.00192 3.14087 -3.13387 0.00508 -0.00589 -3.14111 3.13729 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.005102 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.108828e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 4 13 3 5 14 6 27 5 28 29 30 31 10 15 8 9 10 11 16 12 32 33 34 12 35 36 37 38 17 19 18 20 16 39 40 21 41 22 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 1.48 1.4728 1.401 1.4843 1.4688 1.4007 1.5413 1.1144 1.5421 1.1111 1.1071 1.1123 1.1045 1.4187 1.4152 1.4223 1.524 1.405 1.5239 1.4075 1.5613 1.1094 1.105 1.0966 1.5614 1.1049 1.1095 1.106 1.1038 1.4291 1.4289 1.4289 1.4285 1.416 1.0984 1.0961 1.4096 1.0943 1.4099 1.0945 1.4089 1.0929 1.4083 1.0929 1.4138 1.0965 1.4135 1.0965 1.4147 1.0964 1.4149 1.0964 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 4 3 3 5 1 1 1 2 2 6 1 1 1 5 5 28 2 2 2 4 4 30 3 3 10 8 8 9 7 7 11 7 7 7 12 12 32 6 6 7 8 8 8 12 12 35 9 9 9 11 11 37 1 1 17 2 2 18 6 6 16 8 8 15 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 13 13 5 14 14 2 6 27 6 27 27 5 28 29 28 29 29 4 30 31 30 31 31 10 15 15 9 10 10 11 16 16 12 32 33 32 33 33 7 34 34 12 35 36 35 36 36 11 37 38 37 38 38 17 19 19 18 20 20 16 39 39 15 40 40 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 112.8594 123.0531 121.9676 111.3813 124.544 123.065 101.8086 113.2115 110.325 113.569 109.5202 108.2781 103.6972 111.1126 111.4393 111.1067 111.5934 107.9153 103.1206 112.3816 110.6555 111.6597 111.1663 107.872 120.5114 120.0737 119.4097 110.1694 120.5998 129.2129 110.3212 120.1267 129.5339 103.1221 110.1184 113.2702 110.6598 112.7042 107.0013 119.6667 119.6305 120.6959 103.0713 113.199 110.1413 112.7592 110.7046 107.0024 104.9693 109.2411 112.7743 109.203 112.7609 107.8174 120.2687 121.6591 118.0722 120.4332 121.6194 117.9245 121.1264 119.4061 119.4666 119.0617 120.7743 120.1635 120.6477 120.2638 119.0883 120.7138 120.2742 119.0064 120.5202 120.2116 119.2405 120.6636 120.2898 119.044 121.0096 119.0283 119.9619 121.0141 119.0114 119.9724 121.154 118.9235 119.9216 121.1213 118.9587 119.9199 118.5955 120.6956 120.7086 118.5547 120.7296 120.7148 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 4 4 4 13 13 13 3 3 3 13 13 13 3 3 4 4 5 5 5 14 14 14 3 3 3 14 14 14 3 3 5 5 1 1 2 2 27 27 1 1 1 28 28 28 29 29 29 3 3 15 15 3 3 10 10 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 16 16 16 7 7 11 11 7 7 7 32 32 32 33 33 33 8 8 8 35 35 35 36 36 36 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 6 6 39 39 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 3 3 3 3 3 3 5 5 5 5 5 5 14 14 14 14 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 2 6 27 2 6 27 5 28 29 5 28 29 17 19 17 19 1 6 27 1 6 27 4 30 31 4 30 31 18 20 18 20 10 15 10 15 10 15 2 30 31 2 30 31 2 30 31 7 34 7 34 16 39 16 39 11 16 11 16 12 32 33 12 32 33 6 34 6 34 12 35 36 12 35 36 15 40 15 40 11 37 38 11 37 38 11 37 38 9 37 38 9 37 38 9 37 38 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 8 40 8 40 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 2.6665 -119.6185 118.8642 -161.04 76.6749 -44.8424 13.3436 -106.0905 133.5195 177.2511 57.817 -62.573 169.1956 -10.8605 6.9379 -173.1182 -19.2327 102.8064 -136.0157 171.996 -65.9649 55.213 27.4997 -92.8877 146.4529 -163.5341 76.0784 -44.581 164.1407 -17.6366 -3.3638 174.8589 48.5802 -132.2527 -66.888 112.2791 171.2408 -9.5921 -23.7114 97.1691 -142.3092 95.7269 -143.3926 -22.8709 -143.7825 -22.9021 97.6196 178.118 -2.8284 -1.0546 177.999 -178.5664 1.7835 0.6099 -179.0402 0.1937 -178.3991 178.7916 0.1988 -17.6365 100.4765 -139.7547 163.9212 -77.9659 41.803 0.6602 -178.3831 178.9615 -0.0818 17.3295 139.4427 -100.8185 -164.2487 -42.1355 77.6033 -0.6458 179.6095 -178.9347 1.3206 27.6354 -89.3613 150.7689 -90.0979 152.9054 33.0356 150.1333 33.1366 -86.7332 -27.507 89.5157 -150.6492 -149.9156 -32.8929 86.9422 90.2457 -152.7315 -32.8965 -179.9268 -0.0505 0.1274 180.0037 179.8072 -2.1208 -0.2478 177.8242 177.2326 -3.6302 -1.0546 178.0826 -177.4147 2.0024 0.8509 -179.7319 0.2418 179.9882 179.8917 -0.3619 0.1165 179.9356 -179.7613 0.0578 0.5793 -179.9355 -178.5687 0.9165 0.1282 179.7978 -177.9624 1.7072 -0.167 179.7427 -179.5913 0.3184 -0.2386 179.9196 179.944 0.1022 0.1282 179.7636 -179.3521 0.2833 0.1166 179.9584 -179.5497 0.2921 -0.3339 -179.9693 179.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,12,11,9,17,19,18,20,16,15,4,5,10,8,7,6,13,14,3,1,2/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:50NNCCCC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;;s7;s7;s6s7;s8;s9s11;s1;s2;s6;s8s15;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s5;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384793 0.000000 1.503395 1.502003 0.000000 1.497143 2.441851 2.440910 0.000000 2.419165 1.499561 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6.099326 8.928047 8.225170 6.804888 7.457721 8.422662 7.937785 9.348730 4.339939 5.641951 9.002269 5.006800 6.566107 2.469691 10.719513 4.343044 8.774932 0.000000 5.362265 7.542292 6.302319 6.257703 7.638661 6.680161 7.863580 8.174484 8.734655 7.125041 9.221184 9.791398 3.961372 8.758308 7.033622 7.784789 3.450345 9.984286 3.451711 8.987565 2.185831 11.206900 2.186798 10.333887 1.094864 11.382839 6.144472 6.225316 6.284848 8.159278 8.358524 8.240049 9.304018 7.135150 10.072538 8.881138 10.629695 10.281791 6.986360 8.281711 4.341424 10.087470 4.342245 8.244919 2.520313 12.131761 2.520740 10.658258 0.000000 7.592293 5.362820 6.339442 7.596247 6.275386 6.597934 7.825070 7.818348 8.862089 7.254864 8.847936 9.106627 8.786942 3.962925 6.597610 7.238247 9.936916 3.450593 9.082236 3.450947 11.158008 2.185849 10.408363 2.186952 11.388485 1.094805 6.276092 7.877358 8.458334 6.508033 6.092891 9.828585 8.714450 7.573311 8.686010 9.813102 8.544638 10.173311 6.400740 7.523976 9.986901 4.340936 8.423413 4.339973 12.040508 2.520683 10.777414 2.520918 12.412706 0.000000 0.2149231 0.1682829 0.1142475 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= 293 294 294 294 294 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18082 LenP2D= 55901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 294 295 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1036.60349382423 -1036.72519031652 -0.121696492296 -1036.92593988952 -0.200749573004 -1036.28388251076 0.642057378768 -1036.93541110966 -0.651528598900 -1037.01229648567 -0.076885376011 -1037.01278984994 -0.000493364271 -1037.01282125836 -0.000031408425 -1037.01282283624 -0.000001577877 -1037.01289988706 -0.000077050821 -1037.01291451187 -0.000014624811 -1037.01291356907 0.000000942803 -1037.01291466476 -0.000001095696 -1037.01291469020 -0.000000025434 -1037.01291469080 -0.000000000598 -1037.01291469104 -0.000000000247 -1037.01291469097 0.000000000070 -1037.01291469 17 1.032354356470e+03 -6.834876737073e+03 2.552223200935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. -8.12475286e-02 5.09145078e-01 6.43318636e-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 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 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 0.003559887 0.018832375 0.015130957 -0.008242470 -0.028503754 -0.006600313 0.001463913 -0.007117572 -0.006017516 -0.002706666 -0.012625027 -0.006880536 0.003293126 0.015183487 0.005022400 -0.004118124 -0.011583574 -0.000177509 0.001446684 0.011391765 -0.002356171 -0.008029648 0.001886199 0.009947969 -0.005831407 -0.001308192 0.007160178 0.002958775 -0.007015291 -0.000388919 0.001276822 0.008615032 -0.004499182 -0.004532764 0.007943101 0.003695010 0.020461716 -0.007020522 -0.001024539 -0.010814055 0.014016239 0.005910514 0.003394906 0.003519846 -0.007063275 0.007043042 -0.003632453 -0.006771417 0.002509430 -0.000699952 0.002863280 -0.001054851 0.000534289 0.003035320 0.003404191 0.001071492 -0.002485387 -0.004241238 0.001684321 -0.003386642 -0.007252729 -0.003589014 0.006878928 0.007239540 -0.003690999 0.006166372 -0.003082178 0.004719143 -0.008471484 -0.000248198 -0.002910114 -0.009339843 -0.010124660 -0.000322034 -0.003112892 0.009421968 -0.004748396 -0.004741700 -0.000039744 0.009136990 0.016261820 0.000605633 0.002764045 0.002926177 -0.000860483 0.001353104 -0.000906400 -0.002614027 -0.004820650 0.000875967 -0.002115024 0.002302041 -0.005032939 -0.001041178 -0.000954380 0.000805475 -0.000050449 -0.000699972 0.002003418 -0.003539189 -0.003956887 0.002878260 0.001224693 0.001224361 -0.000691895 -0.000042175 0.001047434 -0.001585728 0.000131224 0.001199158 0.000999605 -0.001180098 0.000823972 0.000010415 0.002471209 -0.003862822 -0.003299932 0.002540845 0.003828263 -0.004524715 0.002764329 -0.003099368 0.004672106 0.001020617 0.002510714 0.004143587 0.003536504 0.001752455 -0.002365052 0.002002814 -0.000571219 -0.003130717 -0.002768279 -0.002047387 0.002835298 0.003298708 -0.000727020 0.002680234 -0.000920297 0.001979407 -0.003610615 -0.000242321 -0.001095946 -0.004110413 -0.006486665 -0.000349189 -0.001723705 0.005108344 -0.002367498 -0.002603855 0.028503754 0.006023534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.03549799203 -1037.03551861872 -0.000020626683 -1037.03551804387 0.000000574842 -1037.03585154032 -0.000333496443 -1037.03586206648 -0.000010526161 -1037.03585771157 0.000004354912 -1037.03586262700 -0.000004915433 -1037.03586279383 -0.000000166830 -1037.03586279593 -0.000000002106 -1037.03586279613 -0.000000000194 -1037.03586279623 -0.000000000101 -1037.03586280 11 1.031578466624e+03 -6.803633488361e+03 2.536939137937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 -14.020463 -14.019906 -9.981384 -9.944084 -9.943119 -9.942115 -9.940496 -9.909229 -9.905808 -9.905525 -9.903762 -9.902385 -9.900951 -9.898546 -9.898265 -9.896612 -9.896415 -9.895973 -9.895802 -9.894946 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.15909 0.83110 0.80445 0.75195 0.95567 1.15299 0.98811 0.13356 0.34568 0.13588 1.15909 0.83111 0.80462 0.75040 0.94127 1.19826 0.95697 0.11687 0.40731 0.08056 1.17439 0.81395 0.73215 0.67109 0.75351 0.90101 0.90830 0.06639 0.08605 0.17887 1.17430 0.81421 0.73168 0.64502 0.87654 0.92060 0.84334 0.09661 0.18287 0.12035 1.17429 0.81417 0.72993 0.65982 0.89252 0.93840 0.81381 0.11531 0.20520 0.09174 1.17438 0.81391 0.75575 0.37056 0.78568 0.88628 0.91847 0.19603 -0.16785 -0.38754 1.17440 0.81380 0.75437 0.43163 0.76137 0.92528 0.89787 0.20264 -0.13707 -0.12792 1.17441 0.81385 0.75605 0.43091 0.76166 0.89812 0.92097 0.19747 -0.06366 -0.17963 1.17427 0.81420 0.72218 0.65872 0.91900 0.84921 0.90482 0.22363 0.11446 0.18217 1.17433 0.81386 0.74490 0.60893 0.77467 0.92737 0.92873 0.23346 0.12067 0.23832 1.17427 0.81420 0.72242 0.65229 0.92352 0.87043 0.87791 0.24005 0.12819 0.14035 1.17433 0.81425 0.72502 0.63030 0.91952 0.88645 0.83903 0.22791 0.15396 0.07523 1.17439 0.81413 0.76810 0.29971 0.83583 0.83981 0.90091 -0.06169 0.07779 -0.06397 1.17439 0.81413 0.76794 0.30573 0.84250 0.80036 0.93345 -0.09008 0.17763 -0.14418 1.17437 0.81403 0.74927 0.56627 0.77326 0.92483 0.92104 0.26044 0.13463 0.15401 1.17436 0.81404 0.74646 0.57645 0.77045 0.91831 0.93388 0.24710 0.10356 0.16356 1.17431 0.81413 0.74521 0.53922 0.90304 0.83530 0.89886 0.02466 0.23899 0.20658 1.17431 0.81414 0.74547 0.53760 0.90761 0.81130 0.91742 0.01371 0.28687 0.17532 1.17431 0.81409 0.74816 0.53048 0.91769 0.84320 0.87577 0.08325 0.22384 0.13847 1.17431 0.81412 0.74862 0.51682 0.93163 0.81037 0.89396 0.07158 0.25773 0.09952 1.17442 0.81411 0.75417 0.53300 0.90668 0.80772 0.88673 0.07842 0.20913 0.06671 1.17442 0.81411 0.75443 0.53224 0.92453 0.75524 0.92118 0.08106 0.24201 0.03324 1.17442 0.81411 0.75466 0.53219 0.90042 0.80479 0.89562 0.01145 0.18905 0.16025 1.17442 0.81412 0.75505 0.52841 0.91443 0.75585 0.93114 -0.02896 0.25145 0.13579 1.17437 0.81421 0.75000 0.52832 0.91616 0.82132 0.87924 0.15202 0.17607 0.05744 1.17437 0.81422 0.75011 0.52800 0.92762 0.78778 0.90155 0.13058 0.25396 0.00141 0.51514 0.22472 0.51341 0.25441 0.51464 0.25901 0.51437 0.26494 0.51400 0.24703 0.51051 0.26180 0.51329 0.26053 0.51623 0.24284 0.51286 0.25985 0.51033 0.26387 0.51449 0.26025 0.51527 0.26737 0.51672 0.25754 0.51649 0.24542 0.51967 0.24304 0.51921 0.24916 0.51833 0.23199 0.51963 0.26261 0.51698 0.26526 0.51695 0.26513 0.51685 0.26493 0.51692 0.26383 0.51624 0.25929 0.51621 0.25920 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 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 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 -0.258490 -0.246452 -0.285719 -0.405523 -0.435186 0.654323 0.303642 0.289864 -0.562656 -0.565222 -0.543629 -0.446004 0.414986 0.418123 -0.472131 -0.448168 -0.380308 -0.383755 -0.349275 -0.318667 -0.231103 -0.232476 -0.236964 -0.231704 -0.269166 -0.269592 0.260139 0.232186 0.226350 0.220683 0.238975 0.227699 0.226188 0.240925 0.227285 0.225795 0.225253 0.217366 0.225734 0.238085 0.237297 0.231634 0.249677 0.217757 0.217767 0.217920 0.218222 0.219248 0.224472 0.224593 0.00000 -2.47065452e-03 4.94469072e-01 6.47794037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0063 1.2568 1.6465 2.0714 -159.6010 -147.5366 -137.3635 -0.4572 0.6185 -7.8563 -11.4340 0.6304 10.8035 -0.4572 0.6185 -7.8563 14.7824 65.3848 -11.8669 -17.6354 -9.2480 -4.6019 10.5199 -6.6826 24.6391 1.4458 -6598.0007 -5256.6898 -1402.9206 -100.6269 58.8360 -199.4765 -8.2450 -7.1224 28.2258 -2130.8886 -1315.7117 -1105.4092 -34.4685 -38.6340 -70.8841 0 -1037.0358628 9.827E-9 2.659E-5 -8.5008693,0.4687016,8.0321677,-0.3398962,0.459857,-5.8409339 C01 [X(C24H24N2)] -0.0024707 0.4944691 0.647794 @ -0.000021056 0.000027746 0.000011353 -0.000029933 0.000083739 0.000033783 0.000038299 -0.000004970 0.000078160 0.000000543 0.000032908 -0.000018961 0.000030068 -0.000052959 -0.000057171 0.000028345 0.000025713 -0.000166378 -0.000008926 -0.000046457 0.000056498 0.000001590 -0.000027951 -0.000059857 -0.000028699 0.000011629 -0.000027685 0.000018841 0.000056120 0.000066094 -0.000024136 0.000004521 0.000019421 0.000035596 -0.000027286 0.000003742 -0.000046199 0.000003050 -0.000024259 -0.000010502 -0.000028701 -0.000004987 -0.000018269 -0.000023994 0.000056071 0.000009463 0.000041137 0.000043565 0.000000780 -0.000008943 0.000004627 0.000055858 0.000010282 -0.000014309 0.000027094 0.000011577 0.000013082 -0.000000914 -0.000006362 0.000004800 0.000000537 0.000001316 -0.000005574 -0.000026930 0.000005322 0.000010447 -0.000013403 -0.000013704 0.000016609 0.000012510 0.000004952 0.000023888 0.000023345 0.000009172 -0.000002149 -0.000017452 0.000000793 -0.000012040 0.000000082 -0.000022534 -0.000042512 0.000011093 -0.000019803 -0.000003099 0.000002273 -0.000007733 -0.000008288 -0.000000514 -0.000005950 0.000011600 0.000003810 -0.000008667 0.000010904 0.000008754 -0.000002156 0.000016614 0.000004968 -0.000014435 -0.000002304 -0.000009362 -0.000019616 -0.000027906 0.000004117 -0.000008827 0.000006750 0.000009562 0.000006583 0.000002003 -0.000013354 0.000014700 0.000012037 0.000000242 -0.000005366 0.000004141 0.000008062 -0.000002699 0.000005760 -0.000007220 0.000005561 0.000011126 -0.000010680 -0.000003576 -0.000025968 -0.000014076 0.000001905 -0.000007007 -0.000005743 -0.000010727 0.000005912 -0.000023151 0.000005636 -0.000000289 0.000003124 0.000003517 -0.000011325 -0.000002937 -0.000003076 -0.000008441 -0.000000278 -0.000000238 0.000002784 -0.000002106 0.000003480 0.000001760 0.000008125 0.000003915 -0.000001070 -0.000011242 0.000001456 -0.000001949 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,12,11,9,17,19,18,20,16,15,4,5,10,8,7,6,13,14,3,1,2/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:50NNCCCC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;;s7;s7;s6s7;s8;s9s11;s1;s2;s6;s8s15;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s5;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292341 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,12,11,9,17,19,18,20,16,15,4,5,10,8,7,6,13,14,3,1,2/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:50NNCCCC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;;s7;s7;s6s7;s8;s9s11;s1;s2;s6;s8s15;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s5;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23938.inp" -scrdir="/scratch/" chk=000292341-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292341 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000057 0.103230 0.024458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.789092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2198.0800059660 308 720 308 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,12,11,9,17,19,18,20,16,15,4,5,10,8,7,6,13,14,3,1,2/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:50NNCCCC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;;s7;s7;s6s7;s8;s9s11;s1;s2;s6;s8s15;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s5;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300645 0.000000 1.480043 1.484346 0.000000 1.472799 2.358793 2.460333 0.000000 2.371243 1.468841 2.439368 1.542095 0.000000 2.522734 2.531477 1.541277 3.580808 3.416465 0.000000 4.389870 4.478368 3.858107 5.168866 4.911984 2.441349 0.000000 5.157659 5.135867 4.372215 6.149518 5.877080 2.831280 1.422258 0.000000 5.532530 5.685621 5.215680 6.103787 5.844658 3.905611 1.523955 2.416592 0.000000 3.039381 3.192344 2.570737 3.784592 3.579158 1.418726 1.405043 2.455895 2.646501 0.000000 6.586282 6.581535 5.879339 7.522213 7.230319 4.339671 2.418763 1.523884 2.476936 3.751236 0.000000 6.788754 6.720507 6.242327 7.469919 7.090933 4.786044 2.416731 2.415887 1.561337 3.785896 1.561414 0.000000 1.400977 3.634399 2.532807 2.513309 3.724156 3.278777 4.976187 5.607562 6.075995 3.806036 6.969343 7.309449 0.000000 3.661165 1.400679 2.554024 3.699600 2.522769 3.221709 4.991069 5.431463 6.197879 3.935652 6.810006 6.995993 4.935819 0.000000 3.690580 3.564012 2.562069 4.882829 4.693600 1.415155 2.809188 2.433558 4.318492 2.446882 3.901050 4.774144 4.164329 3.869765 0.000000 4.880635 4.772099 3.873512 6.036905 5.794426 2.465647 2.452190 1.407471 3.748894 2.843922 2.652114 3.789297 5.268526 4.961556 1.415998 0.000000 2.454248 4.681875 3.827090 2.904999 4.393521 4.622675 6.068717 6.827808 6.973052 4.926778 8.105351 8.313042 1.429075 6.039685 5.571491 6.614061 0.000000 4.727409 2.455901 3.835245 4.380097 2.926768 4.415095 5.783406 6.340922 6.772378 4.821489 7.589105 7.550420 6.081775 1.428948 5.125058 6.060090 7.043426 0.000000 2.471029 4.355917 2.967426 3.827144 4.817435 3.309667 4.968392 5.256441 6.168006 4.050167 6.572338 7.191215 1.428919 5.472101 3.717040 4.711561 2.450706 6.775446 0.000000 4.376639 2.469934 3.014578 4.776698 3.832253 3.431503 5.289514 5.351876 6.628522 4.437261 6.712651 7.178694 5.444384 1.428512 3.531531 4.578351 6.691166 2.448351 5.635734 0.000000 3.743485 5.992507 4.993466 4.313239 5.796656 5.642785 6.958975 7.588828 7.812967 5.967124 8.777076 9.088010 2.466378 7.317199 6.392948 7.335584 1.409612 8.388501 2.820474 7.834767 0.000000 6.044319 3.744808 5.012944 5.771323 4.334596 5.453591 6.697617 7.066208 7.658597 5.911041 8.211815 8.222924 7.363409 2.467346 5.904450 6.712184 8.378121 1.409921 7.937989 2.818586 9.696750 0.000000 3.752672 5.741708 4.372945 4.974902 6.120356 4.636352 6.031388 6.224781 7.110071 5.271997 7.397010 8.083505 2.464048 6.858116 4.875046 5.694178 2.817312 8.164952 1.408886 6.960357 2.432026 9.320436 0.000000 5.774162 3.751963 4.418887 6.074303 4.984964 4.695126 6.274741 6.196047 7.528114 5.600360 7.410607 7.880660 6.848436 2.464906 4.596682 5.417916 8.084960 2.816431 6.995632 1.408256 9.224031 2.431364 8.291559 0.000000 4.267407 6.455770 5.232351 5.190570 6.551058 5.667949 6.960738 7.342246 7.891294 6.131966 8.474545 9.000187 2.866508 7.687915 6.120177 6.956317 2.457478 8.900572 2.459396 7.969238 1.413785 10.135667 1.414704 9.332925 0.000000 6.502507 4.268092 5.267776 6.511730 5.207458 5.588739 6.932116 7.017670 8.019109 6.263333 8.144143 8.390175 7.711890 2.868121 5.701053 6.448232 8.854589 2.457519 8.052075 2.458586 10.087719 1.413461 9.394961 1.414858 10.347049 0.000000 2.139640 2.133181 1.114354 3.202011 3.280818 2.166716 4.606080 4.833930 6.054308 3.462336 6.355641 6.938176 2.766601 2.842358 2.612197 4.026022 4.089081 4.239038 2.833193 2.843562 5.085387 5.246983 4.149031 4.207325 5.128290 5.253860 0.000000 2.140676 2.931746 3.116146 1.111078 2.201489 4.450015 6.227767 7.135091 7.205067 4.832953 8.545421 8.557553 2.830461 4.141154 5.644121 6.892778 2.911654 4.765721 4.150576 5.155804 4.231677 6.094162 5.154652 6.401085 5.207475 6.819713 3.559770 0.000000 2.141700 3.270184 3.297253 1.107130 2.204637 4.113627 5.242171 6.381142 5.936406 3.958025 7.635447 7.407939 2.864692 4.590043 5.481964 6.486275 2.885736 5.127922 4.237539 5.731900 4.236833 6.536912 5.243674 7.015752 5.263976 7.379512 4.143094 1.793605 0.000000 2.963424 2.153839 3.005610 2.209427 1.112333 3.522814 4.447016 5.566389 5.151962 3.253694 6.785810 6.431730 4.283695 2.985345 4.852657 5.741296 4.923564 3.130271 5.349021 4.321396 6.314336 4.493668 6.647942 5.383524 7.078531 5.474656 4.007985 3.065775 2.395378 0.000000 3.268575 2.126515 3.334357 2.197288 1.104529 4.428036 5.949886 6.891110 6.840840 4.648047 8.235376 8.059174 4.542567 2.756121 5.626035 6.760978 5.050327 2.743388 5.683833 4.113221 6.442528 4.063191 6.944968 5.082144 7.288277 5.081756 3.984320 2.376613 2.813650 1.792030 0.000000 5.654755 6.218322 5.591065 6.258784 6.256390 4.356262 2.171716 3.018917 1.109426 3.098857 2.984865 2.211536 5.978526 6.913924 4.819346 4.290500 6.718042 7.562470 6.041671 7.389847 7.415327 8.547855 6.814368 8.392303 7.474741 8.942810 6.425217 7.339370 5.951649 5.596752 7.287452 0.000000 5.686445 5.635719 5.432750 5.993136 5.585931 4.305893 2.207683 3.299731 1.104952 2.946767 3.420329 2.233933 6.394975 6.110994 4.942621 4.553505 7.205241 6.469067 6.711462 6.726655 8.160027 7.356102 7.731449 7.577688 8.414451 7.882317 6.380928 7.103526 5.738996 4.735634 6.494699 1.780060 0.000000 2.802962 3.115733 2.769421 3.173135 3.027562 2.180264 2.179361 3.453282 2.937912 1.096564 4.596739 4.324528 3.678427 4.050469 3.439500 3.940215 4.568960 4.749312 4.277803 4.861836 5.711206 5.967859 5.482595 6.053634 6.118830 6.549733 3.826303 4.277979 3.121256 2.519229 4.086753 3.240089 2.902001 0.000000 7.355579 7.105099 6.484481 8.299386 7.880094 4.962080 3.299366 2.206700 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1.103817 8.076927 8.071429 5.763499 4.722777 8.986881 8.602087 7.933167 8.279074 9.671904 9.282586 8.710352 8.981474 9.559798 9.473886 7.930084 9.416012 8.157854 7.320474 9.000307 2.450852 2.790947 5.160243 2.792858 2.450909 1.785686 0.000000 3.956671 3.755803 2.752975 5.192193 5.047340 2.176149 3.907582 3.427950 5.415469 3.440432 4.816210 5.808226 4.320365 3.923204 1.098419 2.177564 5.742892 5.269823 3.714219 3.274332 6.488305 5.940453 4.800456 4.281506 6.110973 5.546805 2.337546 5.777350 5.940469 5.412545 5.869708 5.894182 6.030972 4.343882 5.085937 5.203869 6.083903 6.789072 0.000000 5.805258 5.648145 4.744588 7.016570 6.772063 3.455809 3.451254 2.182017 4.597707 3.940010 2.947682 4.330845 6.092197 5.694138 2.183190 1.096125 7.448442 6.798636 5.354471 5.072924 8.064595 7.298023 6.199057 5.733248 7.533598 6.840334 4.700020 7.814136 7.517954 6.774272 7.699202 5.115132 5.454873 5.036241 2.911345 3.253265 4.649888 5.168966 2.507119 0.000000 2.699766 4.703608 4.167059 2.549776 4.088962 5.079902 6.443915 7.363304 7.239017 5.234165 8.633142 8.668801 2.194534 6.077206 6.194778 7.258072 1.094283 6.897803 3.450316 6.922517 2.164317 8.268561 3.911412 8.287860 3.439311 8.902180 4.580243 2.412768 2.293216 4.580473 4.599471 7.007897 7.308056 4.666966 9.547609 8.766533 9.206267 9.340260 6.429874 8.164273 0.000000 4.753840 2.703822 4.158438 4.100464 2.579660 4.784456 5.951775 6.721437 6.773835 4.942948 7.926580 7.692492 6.143163 2.194677 5.712995 6.625925 6.939699 1.094460 7.024660 3.448488 8.330797 2.163850 8.399756 3.910482 8.995829 3.438764 4.750603 4.492849 4.679438 2.588744 2.198472 7.504030 6.323255 4.629544 8.298651 8.806061 7.367917 8.690557 5.987825 7.464189 6.636312 0.000000 2.725795 4.112568 2.639549 4.191551 4.866719 2.677595 4.431316 4.488419 5.762001 3.633947 5.839891 6.615191 2.192723 5.036179 2.759572 3.760208 3.448489 6.407536 1.092941 4.984835 3.912848 7.462379 2.164214 6.290031 3.440448 7.431250 2.357866 4.635268 4.728962 5.357688 5.773363 5.774501 6.387678 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8.831149 8.243747 3.452780 6.913606 7.657432 9.178035 2.165546 8.908427 3.914965 10.529482 1.096458 10.295607 3.429843 11.052053 2.179128 6.272298 6.740789 7.121647 4.995601 4.534343 9.183024 7.852322 6.664726 9.041407 9.955727 8.266428 9.854459 7.007223 8.258254 8.970336 2.472447 8.478965 5.007705 11.279382 0.000000 4.631397 6.438295 5.006619 5.943791 6.979923 5.071532 6.351232 6.309565 7.444588 5.772793 7.385251 8.244073 3.449620 7.436424 5.009970 5.670790 3.913651 8.800136 2.163610 7.350406 3.429793 9.872854 1.096397 8.613508 2.179650 9.808618 4.649665 6.153475 6.260240 7.492360 7.827795 7.146977 8.181853 6.148361 8.087840 7.071573 9.034958 8.834275 4.832598 5.993775 5.007789 9.133114 2.473197 6.454110 4.343309 10.888805 0.000000 6.464588 4.629966 5.059000 6.927037 5.951055 5.216888 6.770510 6.468414 8.064213 6.220599 7.617005 8.260842 7.409297 3.450191 4.827376 5.535976 8.696083 3.912741 7.364662 2.163402 9.741637 3.429204 8.581769 1.096366 9.707844 2.179745 4.667802 7.230457 7.894531 6.377805 6.099325 8.928047 8.225170 6.804888 7.457721 8.422662 7.937785 9.348729 4.339938 5.641951 9.002269 5.006801 6.566107 2.469690 10.719513 4.343045 8.774932 0.000000 5.362265 7.542291 6.302319 6.257703 7.638661 6.680161 7.863580 8.174484 8.734655 7.125040 9.221185 9.791398 3.961372 8.758308 7.033622 7.784789 3.450345 9.984286 3.451711 8.987564 2.185830 11.206899 2.186797 10.333887 1.094864 11.382840 6.144472 6.225315 6.284848 8.159277 8.358524 8.240050 9.304018 7.135150 10.072538 8.881139 10.629695 10.281792 6.986360 8.281712 4.341424 10.087470 4.342246 8.244919 2.520313 12.131761 2.520740 10.658257 0.000000 7.592294 5.362821 6.339442 7.596247 6.275386 6.597934 7.825070 7.818348 8.862088 7.254864 8.847936 9.106626 8.786942 3.962925 6.597610 7.238247 9.936916 3.450592 9.082236 3.450947 11.158008 2.185850 10.408364 2.186953 11.388486 1.094805 6.276092 7.877358 8.458334 6.508033 6.092891 9.828585 8.714450 7.573311 8.686011 9.813102 8.544638 10.173311 6.400740 7.523977 9.986901 4.340937 8.423413 4.339973 12.040508 2.520683 10.777414 2.520918 12.412706 0.000000 C24H24N2 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 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,23,22,24,12,11,9,17,19,18,20,16,15,4,5,10,8,7,6,13,14,3,1,2/E:(1,2)(3,4,5,6)(10,11,12,13)(16,17)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:50NNCCCC3C3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;;s7;s7;s6s7;s8;s9s11;s1;s2;s6;s8s15;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s5;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2149231 0.1682829 0.1142475 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= 20910 NPrTT= 106648 LenC2= 18082 LenP2D= 55901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 293 296 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1036.64091871530 -1036.74823793489 -0.107319219591 -1036.94410096030 -0.195863025403 -1036.23125102147 0.712849938828 -1036.94956279821 -0.718311776742 -1037.03534873841 -0.085785940196 -1037.03590277287 -0.000554034462 -1037.03593473430 -0.000031961433 -1037.03594078921 -0.000006054906 -1037.03577503906 0.000165750149 -1037.03578799390 -0.000012954842 -1037.03578645681 0.000001537091 -1037.03578821562 -0.000001758813 -1037.03578822970 -0.000000014072 -1037.03578823095 -0.000000001255 -1037.03578823115 -0.000000000195 -1037.03578823117 -0.000000000024 -1037.03578823 17 1.031578943545e+03 -6.803634342152e+03 2.536939604409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.78D+02 1.39D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.13D+02 1.97D+00. 150 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.25D-01 8.47D-02. 150 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.67D-04 1.07D-03. 91 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 4.10D-08 1.30D-05. 8 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 4.39D-12 9.43D-08. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.16D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.362 5.922 245.248 -4.599 23.005 243.934 545.515 8.849 393.295 -15.764 73.708 532.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11618.600S 2018-04-10T06:14:31.000+02:00 -14.02046 -14.01988 -9.98137 -9.94408 -9.94312 -9.94213 -9.94048 -9.90920 -9.90580 -9.90552 -9.90375 -9.90238 -9.90093 -9.89854 -9.89826 -9.89660 -9.89642 -9.89598 -9.89580 -9.89494 -9.89268 -9.89201 -9.89200 -9.88980 -9.88714 -9.88644 -0.90958 -0.83898 -0.79084 -0.76474 -0.74960 -0.74293 -0.70950 -0.68955 -0.67772 -0.66601 -0.66185 -0.64930 -0.64433 -0.62356 -0.59127 -0.58493 -0.55536 -0.53725 -0.53577 -0.52635 -0.52030 -0.51270 -0.50068 -0.49074 -0.46134 -0.45726 -0.44024 -0.42996 -0.42909 -0.42351 -0.41635 -0.40519 -0.40151 -0.39280 -0.38469 -0.38220 -0.37643 -0.37192 -0.36776 -0.36445 -0.36312 -0.36014 -0.35701 -0.35430 -0.33870 -0.32799 -0.32200 -0.31471 -0.30972 -0.30914 -0.30707 -0.30548 -0.29934 -0.29382 -0.29051 -0.28583 -0.28225 -0.25175 -0.24549 -0.22017 -0.21584 -0.21430 -0.20643 -0.16521 -0.16044 -0.04118 -0.03332 -0.02563 -0.02521 -0.01544 -0.00861 0.06291 0.07128 0.07518 0.07995 0.08506 0.09090 0.09554 0.10387 0.10880 0.10979 0.11363 0.11827 0.12018 0.12286 0.13079 0.13930 0.14162 0.14245 0.14504 0.14687 0.14825 0.15349 0.15499 0.15718 0.16198 0.16926 0.17618 0.17754 0.19018 0.19089 0.19731 0.20362 0.20686 0.20857 0.21146 0.22203 0.22397 0.22554 0.23192 0.23355 0.24027 0.24400 0.25061 0.25391 0.25787 0.26160 0.26799 0.26896 0.27600 0.28493 0.28985 0.29365 0.29568 0.30241 0.30897 0.31051 0.31100 0.31607 0.32209 0.32391 0.33363 0.34123 0.34474 0.35304 0.35529 0.35943 0.36306 0.36631 0.36889 0.37131 0.37475 0.37845 0.38261 0.38731 0.39287 0.39320 0.39604 0.40384 0.40460 0.41186 0.41393 0.41846 0.42070 0.42261 0.42583 0.43328 0.43412 0.43689 0.44125 0.44423 0.44636 0.45267 0.46551 0.46777 0.47210 0.48130 0.48221 0.49224 0.50112 0.50782 0.50924 0.51942 0.52634 0.53647 0.55069 0.55929 0.56634 0.57538 0.58179 0.58871 0.60146 0.61411 0.62262 0.63103 0.63548 0.63960 0.65147 0.65421 0.65840 0.66924 0.67777 0.68517 0.70269 0.71577 0.72451 0.72968 0.74956 0.76219 0.77528 0.79256 0.81750 0.83786 0.87749 0.88939 0.89911 0.90734 0.91079 0.92608 0.92787 0.93110 0.94824 0.95652 0.96767 0.97184 0.98143 0.98424 0.99738 1.00461 1.00915 1.01423 1.01986 1.03442 1.04646 1.05668 1.06917 1.07449 1.08933 1.10521 1.11470 1.11715 1.13144 1.15170 1.15536 1.16951 1.17736 1.18254 1.19857 1.20072 1.22792 1.24548 1.24962 1.30961 1.31524 1.33334 1.33768 1.35874 1.38605 1.39712 1.43215 1.45508 1.50740 1.51303 1.53309 1.60493 1.66555 22.28903 22.32163 22.34749 22.52106 22.55101 22.56295 22.56728 22.57162 22.57348 22.57656 22.60205 22.63087 22.63527 22.64778 22.64926 22.66317 22.68221 22.69328 22.70149 22.70637 22.76379 22.78908 22.79254 22.81990 31.57849 31.59491 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 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 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 -0.258474 -0.246106 -0.285828 -0.405680 -0.435301 0.655022 0.303619 0.289686 -0.562544 -0.565436 -0.543574 -0.446074 0.415443 0.417733 -0.472214 -0.448145 -0.380187 -0.383746 -0.349590 -0.318522 -0.231167 -0.232495 -0.236998 -0.231717 -0.269170 -0.269595 0.260041 0.232218 0.226367 0.220694 0.239001 0.227661 0.226146 0.240905 0.227268 0.225796 0.225249 0.217366 0.225683 0.238059 0.237317 0.231625 0.249664 0.217746 0.217772 0.217923 0.218225 0.219271 0.224472 0.224589 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 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 C -0.258474 -0.246106 -0.025787 0.052904 0.024394 0.655022 0.303619 0.289686 -0.108736 -0.324531 -0.090510 -0.003459 0.415443 0.417733 -0.246531 -0.210086 -0.142870 -0.152121 -0.099926 -0.100776 -0.013395 -0.014572 -0.018773 -0.012446 -0.044698 -0.045005 0.00000 -1.12327282e-01 4.51806867e-01 -6.68611359e-01 3.27362246e+02 5.92205123e+00 2.45248258e+02 -4.59895070e+00 2.30049822e+01 2.43933748e+02 -10.1455 -8.5491 -3.1013 0.0003 0.0005 0.0008 13.8541 24.4287 27.1113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1451 24.3935 27.0589 46.1576 64.2084 79.8288 96.9103 108.5727 138.2461 150.2095 169.1386 188.8103 191.4154 213.6012 226.4066 258.4898 279.3068 289.4907 339.1440 389.5720 403.2655 410.3959 411.4446 423.5804 443.4768 494.1664 505.4369 520.1285 533.1579 576.9946 608.3621 613.4182 614.8064 624.6468 649.1330 652.8854 687.0831 688.9871 715.6651 740.4680 751.4224 753.2255 777.2322 783.5778 803.8307 810.7187 834.9695 851.5220 862.8237 865.7294 869.4586 875.2453 900.5971 910.7935 913.1432 929.1260 949.5689 953.0940 954.5567 968.0245 971.2649 974.0600 976.1517 981.9635 986.4322 1018.4836 1025.4914 1030.8740 1035.0301 1048.5129 1085.9123 1088.1502 1088.7574 1099.5769 1123.7634 1132.6219 1162.5971 1169.4413 1171.5209 1175.7657 1183.5222 1193.2544 1197.0120 1197.5394 1200.3580 1209.7857 1229.9425 1239.3436 1259.0700 1282.9804 1286.2685 1292.3589 1311.4848 1324.9011 1329.5019 1331.5494 1335.4643 1347.3369 1360.8610 1379.4775 1383.5560 1390.0983 1401.2794 1433.8280 1449.2561 1451.8540 1458.7667 1459.2482 1477.9671 1485.5427 1489.1820 1499.6142 1503.1553 1508.6155 1577.8425 1579.2453 1592.2656 1619.7134 1623.3548 1626.0800 2906.9022 2924.3729 2938.7348 2972.0722 2972.7828 3004.2040 3005.2738 3035.5911 3043.4376 3046.2501 3077.5781 3100.1820 3121.5509 3121.8079 3125.9606 3128.9757 3129.2035 3135.5209 3150.9139 3151.6232 3161.4411 3161.9142 3173.2537 3173.6989 3.7565 5.1845 4.6945 3.5338 3.5030 4.7411 4.0914 3.3818 3.3858 3.9820 2.4131 2.2917 3.5644 3.3422 3.3394 5.1607 4.4977 5.3673 3.8575 3.8065 4.0588 2.9631 2.9404 2.9216 4.3345 3.1151 2.7481 3.4790 4.0997 5.1291 2.9264 5.8885 6.1406 3.3783 5.8602 4.7521 1.7918 1.8499 2.7689 3.4900 1.8944 1.8682 2.9423 2.9019 1.2975 1.3143 1.4592 2.2748 1.5151 1.5808 4.5084 1.5262 1.5269 2.4226 1.7172 2.9970 1.3683 1.3864 1.3746 5.0346 1.5889 1.4495 2.3596 5.3372 3.6769 2.2922 2.2232 2.0574 2.0600 1.6850 1.8203 2.2373 1.8217 1.5864 1.4088 1.5090 1.2588 1.2536 1.0613 2.0748 1.5500 1.6204 1.3284 1.5958 1.1323 1.4523 1.4069 2.3337 1.2499 2.0371 1.3197 1.3119 1.4242 1.4159 1.4200 1.4929 1.6465 1.5143 2.6200 3.2193 5.3013 4.9658 3.4555 2.9384 2.6193 2.6083 1.1103 1.1621 1.1018 2.3171 1.4465 1.6149 1.5054 1.8498 6.0724 6.1254 6.9045 6.1379 7.0910 6.2643 1.0839 1.0713 1.0638 1.0658 1.0651 1.0647 1.0967 1.0941 1.0964 1.0933 1.1041 1.0877 1.0845 1.0845 1.0910 1.0888 1.0890 1.0953 1.0923 1.0924 1.0961 1.0961 1.0968 1.0968 0.0003 0.0018 0.0020 0.0044 0.0085 0.0178 0.0226 0.0235 0.0381 0.0529 0.0407 0.0481 0.0769 0.0898 0.1009 0.2032 0.2067 0.2650 0.2614 0.3404 0.3889 0.2940 0.2933 0.3088 0.5023 0.4482 0.4136 0.5545 0.6866 1.0061 0.6381 1.3055 1.3675 0.7766 1.4549 1.1935 0.4984 0.5174 0.8356 1.1274 0.6302 0.6245 1.0472 1.0498 0.4939 0.5090 0.5994 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