Gaussian 09 GINC-KIMIK2035 CBGUSER 000218331 EM64L-G09RevD.01 29-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 298.2301999999998 0 1 AuxInfo=1/0/N:11,20,18,24,23,19,22,16,21,6,7,13,8,9,17,14,4,5,10,15,12,3,2,1/E:(10,11)(13,14)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,15.3,16.3,20.3,21.3,23.1/rA:51OO1NCCCCCCCCC3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s17;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s16;s19;s19;s20;s20;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3113.inp" -scrdir="/scratch/" chk=000218331.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 000218331 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 12 12 4 5 11 6 8 25 7 9 26 7 27 28 29 30 10 31 32 10 33 34 35 36 37 38 13 14 39 40 15 16 17 21 18 41 19 22 20 46 47 20 42 43 44 45 23 48 24 49 24 50 51 1.4782 1.3722 1.2089 1.5074 1.5082 1.4885 1.5587 1.5449 1.1091 1.5587 1.5436 1.1091 1.5431 1.1006 1.0998 1.1004 1.1005 1.5343 1.1122 1.1026 1.5345 1.1045 1.1112 1.1108 1.0995 1.1022 1.102 1.5083 1.504 1.1145 1.1122 1.4809 1.3439 1.4146 1.4006 1.4997 1.0874 1.5033 1.4006 1.541 1.1123 1.107 1.5383 1.118 1.107 1.1077 1.1072 1.3981 1.0887 1.3982 1.0881 1.3971 1.0877 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 27 5 5 5 6 6 29 4 4 4 10 10 31 5 5 5 10 10 33 1 1 1 8 8 9 3 3 3 36 36 37 1 1 2 12 12 12 14 14 39 13 13 15 14 14 17 14 14 18 15 15 19 16 16 16 20 20 46 17 17 17 20 20 42 18 18 18 19 19 44 15 15 23 17 17 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 5 11 11 6 8 25 8 25 25 7 9 26 9 26 26 7 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 8 9 35 9 35 35 36 37 38 37 38 38 2 13 13 14 39 40 39 40 40 15 16 16 17 21 21 18 41 41 19 22 22 20 46 47 46 47 47 20 42 43 42 43 43 19 44 45 44 45 45 23 48 48 24 49 49 24 50 50 23 51 51 118.5296 101.4427 113.1779 113.1953 105.8178 105.5936 111.6666 111.2992 112.0464 110.1658 105.7872 105.5422 111.6507 111.2814 112.0504 110.2679 104.6896 110.7624 111.8729 111.3406 111.929 106.354 104.7149 111.7376 110.8107 111.9567 111.3855 106.344 110.9292 109.1871 110.8303 108.8149 110.6698 106.2699 111.0255 110.8583 109.1455 110.3767 109.0268 106.2707 102.9464 107.094 107.6627 114.2232 112.3809 111.7894 115.2197 108.6827 108.7535 108.4142 108.4488 107.0242 122.0736 108.2121 129.6978 110.1251 110.0575 108.6104 111.0452 111.8118 105.0569 116.4911 121.6908 121.7413 119.156 121.0526 119.7821 122.1333 122.0154 115.8403 119.7397 119.4065 120.8455 112.4074 109.4367 110.6316 109.1051 109.3295 105.7003 112.9852 108.5321 111.142 109.3425 109.296 105.2378 114.2246 109.4156 108.6378 108.4274 109.5351 106.3056 120.3002 120.0063 119.6926 120.3842 119.9155 119.7003 119.9616 119.9015 120.1369 120.1655 119.8216 120.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 12 12 12 10 10 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 1 2 2 2 12 12 39 39 40 40 13 13 16 16 13 13 15 15 14 14 21 21 14 14 17 17 14 14 14 41 41 41 15 15 15 22 22 22 15 15 19 19 16 16 16 46 46 46 47 47 47 17 17 17 42 42 42 43 43 43 15 15 48 48 17 17 49 49 21 21 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 8 9 35 2 13 6 8 25 6 8 25 7 9 26 7 9 26 36 37 38 36 37 38 7 27 28 7 27 28 7 27 28 10 31 32 10 31 32 10 31 32 6 29 30 6 29 30 6 29 30 10 33 34 10 33 34 10 33 34 5 29 30 5 29 30 5 29 30 1 9 35 1 9 35 1 9 35 1 8 35 1 8 35 1 8 35 14 39 40 14 39 40 15 16 15 16 15 16 17 21 17 21 18 41 18 41 19 22 19 22 23 48 23 48 20 46 47 20 46 47 20 42 43 20 42 43 24 49 24 49 19 44 45 19 44 45 19 44 45 18 44 45 18 44 45 18 44 45 24 50 24 50 23 51 23 51 22 51 22 51 152.0266 -87.2333 33.1305 -2.3121 179.0345 -40.3104 77.7907 -162.474 81.277 -160.622 -40.8867 40.2888 -77.7536 162.4283 -81.2864 160.6712 40.853 -57.4432 -179.3033 64.5164 57.2807 -64.5795 179.2403 25.0674 -95.0465 146.4846 -89.1579 150.7281 32.2593 146.9877 26.8737 -91.5951 -59.566 60.3472 177.077 54.799 174.7122 -68.558 179.7142 -60.3726 56.3572 -25.0233 -146.4152 95.1844 89.1159 -32.276 -150.6764 -146.9063 91.7017 -26.6987 59.5541 -177.377 -60.6549 -54.7378 68.3311 -174.9469 -179.7202 -56.6513 60.0707 -0.0154 121.2322 -119.8392 119.7119 -119.0405 -0.1119 -121.3956 -0.148 118.7806 157.299 41.5678 -87.1477 37.1641 -78.5672 152.7173 -79.2517 165.017 36.3015 -154.9036 -41.6139 87.3994 81.7507 -164.9596 -35.9463 -34.6241 78.6656 -152.3212 -144.6948 -21.9471 92.5569 36.7883 159.5359 -85.9601 72.5569 -104.3083 -49.6085 133.5263 -166.5961 16.5387 -127.241 53.8746 49.6225 -129.2619 176.7087 -2.0346 0.0079 -178.7353 2.1311 -178.9082 -178.9701 -0.0093 178.935 -0.7239 0.0576 -179.6014 -69.5932 51.8012 167.8721 109.2228 -129.3828 -13.3118 -71.6085 49.8342 165.1012 109.446 -129.1114 -13.8443 -0.0221 179.8807 178.9269 -1.1703 39.893 -81.8501 162.4892 -81.6907 156.5662 40.9055 163.1594 41.4164 -74.2443 43.0584 165.3432 -79.0477 -77.9254 44.3594 159.9685 167.3645 -70.3507 45.2584 -0.0743 179.9584 179.5857 -0.3816 0.0056 179.9833 -179.8974 0.0803 0.0426 -179.935 -179.9902 0.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16784 LenP2D= 52030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.58D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00316 0.00347 0.00377 0.00501 0.00521 0.00857 0.00988 0.01174 0.01303 0.01372 0.01530 0.01638 0.01685 0.01789 0.02049 0.02090 0.02100 0.02103 0.02118 0.02119 0.02120 0.02265 0.02367 0.02512 0.02923 0.03318 0.03562 0.03870 0.04129 0.04198 0.04404 0.04516 0.04604 0.04703 0.04902 0.05042 0.05082 0.05142 0.05303 0.05340 0.05483 0.05676 0.05813 0.05920 0.06220 0.06360 0.06616 0.06716 0.06872 0.06924 0.07062 0.07442 0.07495 0.07767 0.07881 0.08090 0.08153 0.08318 0.08606 0.09488 0.09527 0.09653 0.09838 0.09924 0.11321 0.11351 0.12477 0.13549 0.14800 0.15648 0.15878 0.15979 0.15998 0.15999 0.16003 0.16012 0.16018 0.16273 0.17368 0.17741 0.17854 0.18940 0.21423 0.21900 0.21999 0.22547 0.23729 0.24182 0.24407 0.24907 0.24913 0.25112 0.25275 0.25767 0.26391 0.26467 0.27291 0.27399 0.27726 0.27940 0.28271 0.29401 0.30189 0.30816 0.31062 0.31397 0.31719 0.32098 0.32263 0.32354 0.32381 0.32408 0.32491 0.32700 0.32733 0.32826 0.32841 0.32909 0.32925 0.32971 0.33190 0.33416 0.33448 0.33468 0.33539 0.33621 0.33645 0.33693 0.33710 0.33922 0.34132 0.34970 0.35017 0.35043 0.35096 0.35170 0.36343 0.39502 0.41592 0.44272 0.45714 0.45915 0.47077 0.49459 0.54290 0.95088 RFO step: Lambda=-3.04237287D-09. 1 2 0.00115997 0.00000043 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 2.84062 2.63787 2.36756 2.83446 2.83643 2.80027 2.97658 2.93229 2.08595 2.97659 2.92995 2.08584 2.96213 2.08697 2.08762 2.08692 2.08719 2.90574 2.08688 2.09023 2.91593 2.08778 2.08772 2.09005 2.11022 2.08729 2.08750 2.88966 2.87703 2.08683 2.09244 2.82595 2.58289 2.71054 2.68557 2.86798 2.07664 2.87590 2.67695 2.94446 2.09434 2.08887 2.94083 2.09298 2.09038 2.09326 2.09397 2.66632 2.07140 2.67026 2.07313 2.67151 2.07065 2.07104 2.03957 1.76679 1.98502 1.98537 1.83421 1.87569 1.91979 1.95434 1.96456 1.91178 1.83346 1.87458 1.92007 1.95491 1.96471 1.91250 1.81219 1.93025 1.95012 1.93884 1.96242 1.87121 1.81141 1.94868 1.93082 1.96414 1.93799 1.87193 1.91560 1.89337 1.93292 1.90818 1.92188 1.89136 1.91669 1.93577 1.89091 1.91759 1.90516 1.89718 1.86348 1.91854 1.86277 1.96193 1.94132 1.91259 2.00469 1.90301 1.90369 1.88404 1.88412 1.88057 2.15883 1.92684 2.19729 1.96224 1.88345 1.87439 1.96313 1.91252 1.86342 2.05809 2.11189 2.11310 2.09690 2.10766 2.07859 2.14910 2.07384 2.06012 2.09919 2.07452 2.10764 1.98100 1.89387 1.92643 1.87806 1.91248 1.86788 2.00134 1.88210 1.91655 1.88350 1.90525 1.87037 1.95391 1.92750 1.89037 1.89185 1.92960 1.86890 2.11636 2.08544 2.08118 2.12063 2.07390 2.08853 2.08828 2.09523 2.09967 2.08727 2.09688 2.09896 2.68658 -1.46396 0.60888 -0.00006 -3.12002 -0.76965 1.31460 -2.88846 1.36671 -2.83222 -0.75210 0.77140 -1.31258 2.89011 -1.36471 2.83448 0.75400 -1.00665 -3.12326 1.11058 1.00411 -1.11250 3.12134 0.47043 -1.61057 2.58961 -1.56053 2.64166 0.55865 2.55970 0.47871 -1.60431 -1.08302 1.00090 3.07452 0.92270 3.00662 -1.20295 3.11492 -1.08434 0.98927 -0.47457 -2.59456 1.60526 1.55493 -0.56507 -2.64843 -2.56379 1.59940 -0.48396 1.07926 -3.08106 -1.00015 -0.92521 1.19766 -3.00463 -3.11859 -0.99572 1.08518 0.00268 2.11230 -2.07224 2.07779 -2.09577 0.00287 -2.10826 0.00137 2.10002 2.92028 0.81516 -1.33699 0.84546 -1.25966 2.87138 -1.23067 2.94740 0.79525 -2.88808 -0.81498 1.35315 1.26140 -2.94869 -0.78056 -0.81743 1.25567 -2.85939 -2.50776 -0.33273 1.67037 0.65605 2.83108 -1.44901 1.10857 -2.01808 -1.02189 2.13465 -3.09165 0.06488 -2.36113 0.77013 0.76551 -2.38642 -3.09411 0.03003 0.06290 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0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00005 0.00007 0.00006 0.00005 0.00007 0.00006 0.00003 0.00005 0.00004 -0.00120 -0.00117 -0.00125 -0.00113 -0.00110 -0.00119 0.00079 0.00090 0.00078 0.00089 0.00080 0.00090 0.00014 0.00014 0.00003 0.00003 -0.00018 -0.00010 -0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00005 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 -0.00006 -0.00005 -0.00005 0.00001 0.00002 -0.00002 0.00008 0.00009 0.00004 0.00001 0.00003 -0.00005 -0.00004 0.00007 0.00008 0.00009 0.00004 0.00005 0.00007 0.00006 0.00007 0.00008 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 2.84060 2.63781 2.36756 2.83443 2.83643 2.80028 2.97656 2.93231 2.08595 2.97657 2.92999 2.08584 2.96213 2.08697 2.08762 2.08692 2.08719 2.90575 2.08687 2.09023 2.91591 2.08778 2.08772 2.09005 2.11021 2.08729 2.08750 2.88970 2.87700 2.08685 2.09243 2.82593 2.58289 2.71054 2.68556 2.86797 2.07664 2.87589 2.67695 2.94446 2.09434 2.08887 2.94083 2.09298 2.09039 2.09326 2.09397 2.66632 2.07141 2.67026 2.07313 2.67151 2.07065 2.07104 2.03961 1.76681 1.98502 1.98538 1.83418 1.87569 1.91981 1.95435 1.96457 1.91176 1.83343 1.87462 1.92008 1.95492 1.96471 1.91247 1.81219 1.93025 1.95012 1.93885 1.96243 1.87120 1.81141 1.94867 1.93083 1.96415 1.93801 1.87192 1.91563 1.89336 1.93290 1.90818 1.92188 1.89136 1.91669 1.93577 1.89089 1.91759 1.90517 1.89719 1.86346 1.91859 1.86276 1.96195 1.94131 1.91257 2.00469 1.90300 1.90370 1.88404 1.88413 1.88056 2.15884 1.92681 2.19731 1.96224 1.88343 1.87436 1.96317 1.91257 1.86336 2.05811 2.11187 2.11311 2.09689 2.10767 2.07858 2.14911 2.07384 2.06011 2.09918 2.07453 2.10764 1.98098 1.89390 1.92643 1.87806 1.91249 1.86786 2.00137 1.88207 1.91654 1.88351 1.90527 1.87035 1.95391 1.92750 1.89037 1.89184 1.92962 1.86889 2.11636 2.08543 2.08118 2.12063 2.07390 2.08853 2.08828 2.09523 2.09967 2.08726 2.09688 2.09895 2.68687 -1.46364 0.60919 0.00004 -3.11986 -0.76968 1.31457 -2.88850 1.36671 -2.83223 -0.75211 0.77144 -1.31256 2.89014 -1.36469 2.83449 0.75400 -1.00672 -3.12332 1.11052 1.00407 -1.11253 3.12131 0.47044 -1.61056 2.58964 -1.56051 2.64167 0.55868 2.55973 0.47873 -1.60426 -1.08299 1.00094 3.07454 0.92271 3.00664 -1.20295 3.11493 -1.08433 0.98927 -0.47458 -2.59458 1.60527 1.55495 -0.56505 -2.64839 -2.56380 1.59938 -0.48395 1.07921 -3.08110 -1.00021 -0.92526 1.19762 -3.00467 -3.11861 -0.99574 1.08515 0.00268 2.11229 -2.07225 2.07779 -2.09578 0.00286 -2.10826 0.00135 2.10000 2.92029 0.81512 -1.33701 0.84547 -1.25970 2.87136 -1.23066 2.94735 0.79523 -2.88803 -0.81491 1.35321 1.26145 -2.94863 -0.78050 -0.81740 1.25572 -2.85935 -2.50896 -0.33390 1.66911 0.65492 2.82998 -1.45019 1.10936 -2.01718 -1.02111 2.13554 -3.09086 0.06579 -2.36099 0.77026 0.76554 -2.38639 -3.09429 0.02993 0.06283 -3.09613 0.09126 -3.11485 -3.04016 0.03692 3.11352 -0.00586 -0.03831 3.12550 -1.26390 0.82289 2.86457 1.89493 -2.30146 -0.25979 -1.27297 0.82537 2.85776 1.93438 -2.25047 -0.21808 -0.01042 -3.13524 3.06634 -0.05848 0.72313 -1.38665 2.85509 -1.37269 2.80072 0.75928 2.88545 0.77567 -1.26577 0.72277 2.85308 -1.38661 -1.37477 0.75554 2.79904 2.88125 -1.27162 0.77188 0.01216 -3.12746 3.13158 -0.00803 -0.01585 3.13961 3.10884 -0.01889 0.01508 -3.14040 -3.12850 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.006690 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046127e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 12 12 4 5 11 6 8 25 7 9 26 7 27 28 29 30 10 31 32 10 33 34 35 36 37 38 13 14 39 40 15 16 17 21 18 41 19 22 20 46 47 20 42 43 44 45 23 48 24 49 24 50 51 1.5032 1.3959 1.2529 1.4999 1.501 1.4818 1.5751 1.5517 1.1038 1.5751 1.5505 1.1038 1.5675 1.1044 1.1047 1.1043 1.1045 1.5377 1.1043 1.1061 1.543 1.1048 1.1048 1.106 1.1167 1.1045 1.1047 1.5291 1.5225 1.1043 1.1073 1.4954 1.3668 1.4344 1.4211 1.5177 1.0989 1.5219 1.4166 1.5581 1.1083 1.1054 1.5562 1.1076 1.1062 1.1077 1.1081 1.411 1.0961 1.413 1.0971 1.4137 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 27 5 5 5 6 6 29 4 4 4 10 10 31 5 5 5 10 10 33 1 1 1 8 8 9 3 3 3 36 36 37 1 1 2 12 12 12 14 14 39 13 13 15 14 14 17 14 14 18 15 15 19 16 16 16 20 20 46 17 17 17 20 20 42 18 18 18 19 19 44 15 15 23 17 17 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 5 11 11 6 8 25 8 25 25 7 9 26 9 26 26 7 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 8 9 35 9 35 35 36 37 38 37 38 38 2 13 13 14 39 40 39 40 40 15 16 16 17 21 21 18 41 41 19 22 22 20 46 47 46 47 47 20 42 43 42 43 43 19 44 45 44 45 45 23 48 48 24 49 49 24 50 50 23 51 51 116.859 101.2298 113.7331 113.7534 105.0923 107.4689 109.9958 111.9757 112.5611 109.5368 105.0495 107.4055 110.0118 112.0084 112.5699 109.5781 103.8307 110.5954 111.7337 111.0874 112.4385 107.2126 103.7862 111.6514 110.6279 112.5367 111.0387 107.2539 109.7558 108.4822 110.7481 109.3309 110.1154 108.3669 109.8183 110.9116 108.3412 109.8696 109.1577 108.7006 106.7695 109.9243 106.7289 112.4106 111.2293 109.5834 114.8604 109.0345 109.0733 107.9473 107.9524 107.7489 123.6917 110.3998 125.8957 112.4279 107.9138 107.3947 112.4793 109.5791 106.7662 117.9201 121.0023 121.0719 120.1434 120.7598 119.0943 123.1344 118.8223 118.0361 120.2747 118.8615 120.759 113.5029 108.5108 110.3764 107.6047 109.5771 107.0218 114.6683 107.8364 109.8103 107.9164 109.1629 107.1641 111.9508 110.4378 108.3103 108.395 110.5578 107.0801 121.2585 119.4866 119.2428 121.5031 118.8259 119.6641 119.6496 120.0479 120.3024 119.5915 120.1424 120.2613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 12 12 12 10 10 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 25 25 25 3 3 3 6 6 6 25 25 25 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 1 2 2 2 12 12 39 39 40 40 13 13 16 16 13 13 15 15 14 14 21 21 14 14 17 17 14 14 14 41 41 41 15 15 15 22 22 22 15 15 19 19 16 16 16 46 46 46 47 47 47 17 17 17 42 42 42 43 43 43 15 15 48 48 17 17 49 49 21 21 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 10 10 10 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 8 9 35 2 13 6 8 25 6 8 25 7 9 26 7 9 26 36 37 38 36 37 38 7 27 28 7 27 28 7 27 28 10 31 32 10 31 32 10 31 32 6 29 30 6 29 30 6 29 30 10 33 34 10 33 34 10 33 34 5 29 30 5 29 30 5 29 30 1 9 35 1 9 35 1 9 35 1 8 35 1 8 35 1 8 35 14 39 40 14 39 40 15 16 15 16 15 16 17 21 17 21 18 41 18 41 19 22 19 22 23 48 23 48 20 46 47 20 46 47 20 42 43 20 42 43 24 49 24 49 19 44 45 19 44 45 19 44 45 18 44 45 18 44 45 18 44 45 24 50 24 50 23 51 23 51 22 51 22 153.9296 -83.8789 34.8863 -0.0034 -178.7642 -44.0975 75.3212 -165.4967 78.307 -162.2743 -43.0922 44.1982 -75.2056 165.5912 -78.1922 162.404 43.2008 -57.677 -178.9495 63.6313 57.5312 -63.7413 178.8395 26.9534 -92.2786 148.3735 -89.412 151.3559 32.008 146.6599 27.4279 -91.92 -62.0524 57.3472 176.1569 52.867 172.2666 -68.9237 178.472 -62.1284 56.6813 -27.1907 -148.6574 91.9748 89.0908 -32.3759 -151.7437 -146.8944 91.6389 -27.7289 61.8371 -176.5315 -57.3045 -53.0108 68.6206 -172.1524 -178.682 -57.0506 62.1764 0.1534 121.026 -118.7304 119.0484 -120.079 0.1646 -120.7942 0.0785 120.322 167.3196 46.7052 -76.6037 48.4414 -72.173 164.5181 -70.5122 168.8734 45.5645 -165.4747 -46.695 77.5298 72.2727 -168.9476 -44.7229 -46.8353 71.9444 -163.8309 -143.6841 -19.064 95.7051 37.5888 162.2088 -83.0221 63.5166 -115.6272 -58.55 122.3062 -177.1387 3.7175 -135.2826 44.125 43.8606 -136.7318 -177.2796 1.7208 3.6037 -177.3959 5.2278 -178.465 -174.1896 2.1176 178.3886 -0.3378 -2.1977 179.0759 -72.4176 47.1467 164.1261 108.5747 -131.861 -14.8817 -72.9363 47.2886 163.7387 110.8273 -128.9477 -12.4976 -0.5975 -179.6375 175.6913 -3.3487 41.4282 -79.4539 163.5796 -78.6515 160.4664 43.4999 165.3207 44.4385 -72.528 41.4155 163.4741 -79.4419 -78.7651 43.2935 160.3775 165.0866 -72.8549 44.2291 0.6979 -179.189 179.4273 -0.4596 -0.9086 179.8855 178.1235 -1.0824 0.8642 -179.9309 -179.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:11,20,18,24,23,19,22,16,21,6,7,13,8,9,17,14,4,5,10,15,12,3,2,1/E:(10,11)(13,14)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,15.3,16.3,20.3,21.3,23.1/rA:51OO1NCCCCCCCCC3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s17;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s16;s19;s19;s20;s20;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4741830 0.1201657 0.1107176 -9.92201 -9.92162 -9.90741 -9.90441 -9.90069 -9.90034 -9.90005 -9.89494 -9.89471 -9.89411 -9.89158 -9.88909 -9.88845 -9.88839 -9.88636 -9.88589 -9.88569 -9.88437 -9.87999 -1.01918 -0.93663 -0.84803 -0.78979 -0.74654 -0.72982 -0.71482 -0.69100 -0.68655 -0.67826 -0.66816 -0.64706 -0.61603 -0.59275 -0.58098 -0.56488 -0.55375 -0.53646 -0.51224 -0.50197 -0.49825 -0.48040 -0.47559 -0.45079 -0.44370 -0.43435 -0.42680 -0.41593 -0.41347 -0.40590 -0.40123 -0.39539 -0.38912 -0.38510 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-0.48689 0.17255 -0.02372 -0.04988 -0.24687 0.35778 0.00517 0.27753 -0.02295 0.34259 0.12090 -0.11783 0.35411 0.15384 0.22553 -0.55233 -0.36794 0.29917 0.16421 -0.13105 -0.81806 -0.14354 -0.18190 1.56851 -1.63179 -0.93024 1.32619 0.57024 -0.26977 -0.49974 0.29591 -0.19763 -0.11499 -0.56767 -0.01400 0.03940 0.53187 0.66066 0.34078 0.12323 0.11577 -0.02499 0.22857 0.39157 0.44419 -0.26405 -0.14024 -0.10993 -0.18414 -0.45573 -0.52310 0.02557 0.33485 -0.05820 0.38203 -0.16022 -0.19363 0.58362 0.90965 -0.75058 -0.38582 1.44781 0.67455 -1.67935 1.62537 1.23130 -1.20296 -1.10699 -0.13506 0.27748 -0.05860 -0.20435 1.01992 -0.47777 -0.41090 -0.14299 -0.05991 0.42763 -0.02412 -0.16715 -0.20108 -0.18994 0.23759 -0.63627 0.34527 -0.84877 -0.24398 0.17677 -0.09939 0.18665 0.19454 -0.00850 -0.14927 0.67637 -0.01146 0.62610 0.06788 0.10923 -0.61626 0.71485 -0.30651 -0.42594 -0.05819 0.38793 0.06481 -0.25024 1.87548 -1.70157 -0.96841 -0.74628 0.03671 -0.96959 -0.50437 0.18739 -0.47408 -1.69600 -0.32278 0.54518 0.55021 0.45943 1.10151 -1.53466 0.55424 -0.49141 -0.55859 0.82193 2.11881 0.90244 -0.24963 -0.27823 -0.14784 -0.11117 -0.05311 0.04257 0.03394 -0.07796 0.01997 -0.02577 -0.00665 0.09905 -0.00563 -0.04876 0.00470 0.02648 -0.01470 -0.00316 -0.00222 0.01943 -0.00200 -0.06567 0.05701 -0.04309 -0.02004 -0.00024 -0.01200 0.00593 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 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.6749 0.2133 0.1659 1.6966 -128.3531 -138.3467 -139.5431 1.0070 0.6446 5.3440 7.0612 -2.9324 -4.1288 1.0070 0.6446 5.3440 41.5547 39.9685 -15.2712 -29.3399 0.0879 20.3781 -21.8803 14.6763 -13.8022 3.0447 -10198.0402 -2007.5193 -1159.9715 -230.2322 -136.2217 -379.0296 -41.6897 -81.2326 -78.9339 -2030.6402 -1933.1972 -532.6350 20.5645 -4.6865 -136.2092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:11,20,18,24,23,19,22,16,21,6,7,13,8,9,17,14,4,5,10,15,12,3,2,1/E:(10,11)(13,14)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,15.3,16.3,20.3,21.3,23.1/rA:51OO1NCCCCCCCCC3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s17;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s16;s19;s19;s20;s20;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4840622 0.1134723 0.1049854 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= 283 283 283 283 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16623 LenP2D= 51342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 281 282 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.77540101512 -1019.84051229789 -0.065111282770 -1020.10674148238 -0.266229184498 -1018.83490735168 1.271834130700 -1020.09256699614 -1.257659644453 -1020.24248760485 -0.149920608715 -1020.24336860210 -0.000880997253 -1020.24376575929 -0.000397157185 -1020.24383560216 -0.000069842872 -1020.24384491996 -0.000009317801 -1020.24424963941 -0.000404719447 -1020.24425713588 -0.000007496472 -1020.24425513568 0.000002000198 -1020.24425754248 -0.000002406794 -1020.24425761299 -0.000000070515 -1020.24425761611 -0.000000003117 -1020.24425761651 -0.000000000401 -1020.24425761658 -0.000000000074 -1020.24425761661 -0.000000000025 -1020.24425762 19 1.015899544214e+03 -6.546972400933e+03 2.425005900934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 6.58964475e-01 8.39383516e-02 6.52831348e-02 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 8 8 7 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 0.004627623 0.005309817 -0.014885741 -0.013458062 -0.028830774 0.061146016 0.010261183 0.003099582 0.005152262 -0.005256727 0.001601823 -0.004926624 -0.004371730 0.001773274 -0.005322824 0.007839527 -0.004797055 -0.000898796 -0.000070505 0.001611933 0.009309046 0.006936707 0.002726037 -0.006818087 -0.003880528 0.008814377 0.005913646 0.000912389 -0.002912826 -0.004358451 -0.008272533 0.001972623 -0.007213356 0.010850075 0.021131402 -0.050161101 -0.006776141 -0.000238101 -0.016772253 0.009237496 0.002596003 -0.008509541 -0.002271839 -0.007740165 -0.000260593 -0.012800280 -0.010380214 0.001688323 -0.001599664 -0.002867510 0.007946423 -0.012457127 0.002035742 -0.005056770 0.012071533 -0.007076343 0.006947505 -0.008207652 -0.006569699 0.010310245 0.004274426 0.002995952 -0.005443922 -0.001772365 0.001996603 0.003352346 0.002082634 0.007216245 -0.007649411 -0.002977533 0.010456692 0.005236190 -0.003372150 0.003090836 0.001585771 0.000846983 -0.001477064 -0.004572536 0.002766068 0.000872313 0.000520581 -0.000994471 -0.003218441 -0.001331454 -0.002747274 -0.000846601 0.001265965 0.002228993 0.001572177 0.001316819 0.001371370 -0.000127466 0.005896601 -0.000106716 -0.003668695 0.001280577 -0.000014882 -0.002219679 0.001406281 0.004465855 -0.002845195 0.000224907 0.001613250 0.003772257 -0.000273607 0.006416800 -0.003097571 0.006898678 -0.000445827 0.001363088 0.001289988 0.001441474 -0.000522536 -0.001361863 0.002833099 -0.004197650 0.006848491 -0.001311064 0.000585407 0.004157257 0.006745955 -0.004942944 -0.003707934 -0.005970943 0.001888868 -0.001588365 -0.001716420 0.001683720 -0.000808415 0.000380397 -0.000236023 0.000825718 -0.001436578 0.000048211 -0.000199617 0.001978119 -0.000546594 0.001838219 0.000544591 0.000365604 0.000530909 0.001403905 -0.000481033 -0.004836163 -0.001324483 -0.000448047 0.005509098 0.000421322 0.004635625 -0.003127980 -0.000938278 0.005072013 0.001687541 0.061146016 0.008648928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.25863011436 -1020.25864882252 -0.000018708164 -1020.25864861621 0.000000206307 -1020.25864890302 -0.000000286802 -1020.25864893149 -0.000000028473 -1020.25864893901 -0.000000007518 -1020.25864893976 -0.000000000751 -1020.25864893977 -0.000000000017 -1020.25864893984 -0.000000000065 -1020.25864894 9 1.014989382807e+03 -6.490061915239e+03 2.397058660624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. (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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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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85925 0.94904 0.90112 1.01269 1.22648 1.19650 0.17586 0.42450 0.38727 1.13243 0.85922 0.97128 0.83469 1.28393 1.05457 1.07927 0.42824 0.34892 0.21829 1.15957 0.83067 0.84248 0.79075 0.99221 0.93196 1.04182 0.17031 0.08404 0.23286 1.17442 0.81405 0.73182 0.58498 0.90021 0.78049 0.89216 0.11711 0.01383 0.12033 1.17442 0.81401 0.73089 0.59526 0.85417 0.90615 0.81199 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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 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 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85922 0.95095 0.91560 1.00558 1.21486 1.18841 0.19653 0.42630 0.38777 1.13252 0.85915 0.97543 0.85380 1.27589 1.04978 1.05307 0.44060 0.37591 0.22127 1.15952 0.83072 0.83919 0.78101 0.95980 0.96304 1.05780 0.11918 0.11128 0.24039 1.17443 0.81405 0.73170 0.58863 0.90397 0.77864 0.88631 0.13394 0.01485 0.11277 1.17442 0.81402 0.73089 0.59789 0.84144 0.90659 0.82056 0.01296 0.19631 0.05475 1.17432 0.81422 0.72372 0.62807 0.90923 0.89823 0.84103 0.23465 0.17373 0.08765 1.17432 0.81422 0.72336 0.63018 0.89817 0.86242 0.88868 0.19335 0.13153 0.17131 1.17427 0.81412 0.72506 0.64378 0.85348 0.92790 0.88996 0.08069 0.22146 0.15732 1.17427 0.81412 0.72558 0.63938 0.88439 0.87476 0.91345 0.11925 0.09791 0.21899 1.17447 0.81401 0.74480 0.56356 0.73584 0.93917 0.85959 -0.01581 0.11514 0.05060 1.17429 0.81429 0.73468 0.69061 0.84271 0.89948 0.93488 0.14484 0.18345 0.22664 1.17468 0.81392 0.80760 0.25698 0.83532 0.72302 0.86428 0.04975 0.14351 0.05588 1.17421 0.81407 0.72008 0.75379 0.86294 0.94283 0.89725 0.11655 0.26390 0.17862 1.17439 0.81390 0.75265 0.37676 0.87437 0.90046 0.80614 -0.06518 -0.16335 0.11503 1.17436 0.81377 0.74952 0.49362 0.80422 0.90689 0.88827 0.15371 -0.06211 -0.12334 1.17445 0.81399 0.74985 0.56008 0.88149 0.91428 0.78220 0.09832 0.17040 0.24874 1.17442 0.81380 0.75551 0.43335 0.77575 0.91571 0.87803 0.12987 -0.09088 -0.13253 1.17427 0.81422 0.72393 0.64804 0.87637 0.93041 0.86497 0.15224 0.21148 0.09397 1.17424 0.81414 0.71897 0.70671 0.90332 0.88305 0.89395 0.17324 0.17456 0.19021 1.17437 0.81422 0.73009 0.60559 0.88766 0.89639 0.84897 0.15291 0.17521 0.09240 1.17438 0.81398 0.75122 0.55500 0.79659 0.91721 0.90023 0.23698 0.04217 0.21662 1.17439 0.81401 0.75221 0.55110 0.79323 0.91500 0.90382 0.25414 0.05536 0.22559 1.17440 0.81414 0.75299 0.53191 0.79173 0.92785 0.88849 0.20357 0.09818 0.07157 1.17442 0.81415 0.75475 0.52913 0.78552 0.93309 0.88476 0.20228 0.12490 0.03716 0.52005 0.24671 0.51966 0.24706 0.51649 0.25158 0.51478 0.26951 0.51411 0.26081 0.51658 0.25052 0.50964 0.25832 0.51375 0.27861 0.51231 0.25235 0.50918 0.26530 0.51580 0.23958 0.51237 0.29210 0.51317 0.25819 0.51320 0.25960 0.50828 0.24630 0.50651 0.24603 0.51706 0.25661 0.50805 0.23005 0.51551 0.27124 0.51514 0.27294 0.51497 0.27733 0.51016 0.25806 0.51517 0.27815 0.51770 0.25358 0.51685 0.24876 0.51633 0.25797 0.51635 0.25926 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 O O N 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 -0.277630 -0.237421 -0.061938 -0.139293 -0.149832 -0.484859 -0.487550 -0.488023 -0.462114 0.018636 -0.645867 0.275069 -0.724232 0.414833 0.201095 -0.393809 0.346971 -0.489902 -0.632384 -0.377801 -0.404388 -0.438857 -0.254826 -0.240151 0.233240 0.233286 0.231933 0.215714 0.225081 0.232890 0.232033 0.207635 0.235348 0.225519 0.244613 0.195537 0.228631 0.227203 0.245416 0.247454 0.226325 0.261905 0.213247 0.211921 0.207696 0.231779 0.206680 0.228713 0.234385 0.225695 0.224394 0.00000 5.96884169e-01 1.91498035e-02 2.10851018e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5171 0.0487 0.0536 1.5189 -126.4608 -137.5317 -141.4120 1.8910 -0.3979 5.6512 8.6740 -2.3969 -6.2771 1.8910 -0.3979 5.6512 39.0603 32.9084 -13.8443 -32.6033 -3.4710 27.2346 -22.1979 13.4733 -12.2583 4.2409 -10753.2883 -1999.6657 -1150.4002 -331.9742 -50.2826 -490.9334 -48.4784 17.8527 -91.8238 -2149.3187 -2038.4414 -536.7437 33.0087 27.4564 -172.0266 0 -1020.2586489 3.402E-9 5.87E-6 6.4489174,-1.7820315,-4.6668859,1.4059169,-0.2958057,4.2014981 C01 [X(C21H27N1O2)] 0.5968842 0.0191498 0.0210851 @ -0.000012197 -0.000009251 0.000016133 -0.000004424 -0.000003048 -0.000001156 0.000002126 -0.000014192 0.000013133 0.000007338 0.000002341 0.000003434 0.000003095 -0.000000001 0.000006086 -0.000003350 0.000004028 -0.000001198 0.000001819 -0.000002805 -0.000001620 -0.000001397 0.000003140 -0.000002172 -0.000008716 -0.000010521 0.000001546 -0.000006813 0.000007823 -0.000005129 0.000005765 -0.000002002 0.000009436 0.000022833 0.000016001 -0.000016209 -0.000002623 -0.000000990 -0.000004944 -0.000001009 0.000007861 0.000001064 0.000002563 -0.000000015 -0.000006619 0.000002608 0.000002371 -0.000009304 -0.000002562 0.000000545 -0.000001748 -0.000000961 0.000004019 -0.000007714 -0.000007174 -0.000004287 -0.000010233 0.000003342 -0.000000200 -0.000007398 -0.000001447 0.000006244 0.000004659 0.000000734 -0.000003940 0.000003386 0.000003463 0.000002199 0.000005364 0.000000047 0.000001108 0.000005943 0.000000330 0.000000160 0.000001384 -0.000002012 -0.000006654 0.000008244 0.000000035 -0.000005999 0.000000704 -0.000000076 -0.000003700 -0.000004010 -0.000002796 -0.000005843 0.000001404 -0.000002298 -0.000008617 0.000006566 0.000002247 0.000004265 0.000002553 0.000001823 0.000003324 -0.000001920 -0.000001659 -0.000003185 0.000004289 0.000001089 -0.000000020 0.000007132 -0.000002280 -0.000001962 -0.000002615 0.000000573 -0.000004775 0.000008674 0.000000438 -0.000003542 0.000011106 0.000002426 0.000000583 0.000009605 0.000000789 0.000010812 -0.000006276 0.000000181 0.000008545 -0.000008374 -0.000000887 0.000004409 -0.000009050 0.000000506 -0.000001964 -0.000004783 0.000000347 -0.000003992 -0.000002363 -0.000002437 -0.000002521 -0.000009798 -0.000002810 -0.000002999 -0.000007601 -0.000001522 0.000005461 -0.000005758 -0.000001150 0.000004762 -0.000012964 0.000002751 0.000006478 0.000000625 -0.000000652 -0.000004120 0.000002481 0.000002365 0.000005007 0.000007650 0.000001622 -0.000000338 0.000008351 298.2301999999998 AuxInfo=1/0/N:11,20,18,24,23,19,22,16,21,6,7,13,8,9,17,14,4,5,10,15,12,3,2,1/E:(10,11)(13,14)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,15.3,16.3,20.3,21.3,23.1/rA:51OO1NCCCCCCCCC3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s17;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s16;s19;s19;s20;s20;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000218331 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:11,20,18,24,23,19,22,16,21,6,7,13,8,9,17,14,4,5,10,15,12,3,2,1/E:(10,11)(13,14)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,15.3,16.3,20.3,21.3,23.1/rA:51OO1NCCCCCCCCC3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s17;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s16;s19;s19;s20;s20;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26671.inp" -scrdir="/scratch/" chk=000218331-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 000218331 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 16 16 14 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 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000074 0.069441 0.024212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.858490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.7552423271 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C21H27NO2 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 0 298.2301999999998 AuxInfo=1/0/N:11,20,18,24,23,19,22,16,21,6,7,13,8,9,17,14,4,5,10,15,12,3,2,1/E:(10,11)(13,14)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,15.3,16.3,20.3,21.3,23.1/rA:51OO1NCCCCCCCCC3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s1s8s9;s3;s1s2;s12;s13;s14;s14;s15;s16;s17;s18s19;s15;s17;s21;s22s23;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s13;s13;s16;s19;s19;s20;s20;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4840622 0.1134723 0.1049854 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= 19701 NPrTT= 99375 LenC2= 16623 LenP2D= 51342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1019.80504516548 -1019.81478695408 -0.009741788606 -1020.06083130077 -0.246044346682 -1019.25213393902 0.808697361747 -1020.18302207062 -0.930888131600 -1020.25470278573 -0.071680715108 -1020.25811950667 -0.003416720947 -1020.25826555691 -0.000146050238 -1020.25829415692 -0.000028600012 -1020.25860674007 -0.000312583145 -1020.25861046304 -0.000003722971 -1020.25860752284 0.000002940194 -1020.25861267767 -0.000005154823 -1020.25861287636 -0.000000198689 -1020.25861288212 -0.000000005760 -1020.25861288238 -0.000000000261 -1020.25861288245 -0.000000000069 -1020.25861288247 -0.000000000028 -1020.25861288 18 1.014989519064e+03 -6.490062356877e+03 2.397058982603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.81D+02 1.07D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 9.69D+01 3.20D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.22D-01 4.61D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 7.01D-05 5.09D-04. 82 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 8.96D-09 1.07D-05. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.80D-12 8.35D-08. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.40D-15 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 702 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.095 17.365 238.635 -23.511 -0.655 197.023 358.413 35.050 445.763 -67.933 -9.524 391.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8247.799S 2017-11-29T10:12:22.000+01:00 -18.79686 -18.75282 -13.98284 -10.02148 -9.95140 -9.92506 -9.92348 -9.91227 -9.90859 -9.90804 -9.90680 -9.90628 -9.89951 -9.89882 -9.89849 -9.89628 -9.89565 -9.89275 -9.89137 -9.89092 -9.89067 -9.89053 -9.88659 -9.88508 -0.99771 -0.92157 -0.85116 -0.78139 -0.74046 -0.72847 -0.71239 -0.68595 -0.68486 -0.67449 -0.66472 -0.64596 -0.61630 -0.59245 -0.57993 -0.56380 -0.55282 -0.53410 -0.51381 -0.50285 -0.49811 -0.47870 -0.47562 -0.44822 -0.43893 -0.42980 -0.42471 -0.41342 -0.41251 -0.40336 -0.40059 -0.39565 -0.38972 -0.38286 -0.37703 -0.36679 -0.36638 -0.36105 -0.35466 -0.35135 -0.34803 -0.34759 -0.33921 -0.33053 -0.32738 -0.31912 -0.31832 -0.30861 -0.30314 -0.29264 -0.28929 -0.28820 -0.28561 -0.28275 -0.27768 -0.27248 -0.27025 -0.26961 -0.24386 -0.23439 -0.21967 -0.21121 -0.19334 -0.16388 -0.04997 -0.03987 -0.02699 0.00303 0.04853 0.07837 0.09101 0.09422 0.09836 0.09872 0.09995 0.10698 0.10952 0.11303 0.11663 0.12076 0.12504 0.12687 0.13341 0.13470 0.13905 0.14270 0.14502 0.14901 0.15018 0.15287 0.16021 0.16167 0.16575 0.16881 0.17159 0.17553 0.17964 0.18231 0.18583 0.18962 0.19269 0.20217 0.20359 0.20786 0.20938 0.21383 0.21737 0.21985 0.22660 0.23355 0.23656 0.24328 0.24652 0.25025 0.25833 0.26750 0.27524 0.27806 0.28334 0.28539 0.28759 0.29786 0.29904 0.30853 0.31183 0.31394 0.31648 0.32235 0.33009 0.33325 0.33630 0.34034 0.34643 0.34861 0.35300 0.35656 0.36251 0.37066 0.37525 0.37840 0.38692 0.39226 0.39665 0.39943 0.40304 0.40701 0.41454 0.42339 0.43041 0.43477 0.44068 0.44473 0.44546 0.45137 0.45583 0.45887 0.46404 0.47443 0.47675 0.48194 0.48669 0.49762 0.50070 0.51682 0.51875 0.52428 0.53039 0.53662 0.55077 0.55651 0.56258 0.57171 0.58672 0.59218 0.60293 0.61484 0.62548 0.63688 0.64424 0.65972 0.67148 0.67910 0.70828 0.71388 0.73605 0.74828 0.76293 0.77071 0.81140 0.83458 0.83833 0.85338 0.86192 0.86793 0.89175 0.90263 0.90406 0.91885 0.92494 0.93313 0.93925 0.95871 0.96725 0.97192 0.98679 0.99405 1.00005 1.01336 1.03049 1.03832 1.04769 1.05126 1.06608 1.07394 1.08932 1.09842 1.10515 1.11229 1.12616 1.13231 1.14046 1.15998 1.16068 1.17889 1.18660 1.19612 1.20438 1.21542 1.22717 1.24419 1.25641 1.26043 1.27163 1.29153 1.30080 1.33372 1.34409 1.39597 1.41999 1.45841 1.48102 1.50989 1.53102 1.54670 1.73776 1.80750 22.31722 22.43694 22.45859 22.50500 22.57746 22.58659 22.58915 22.59056 22.59902 22.61113 22.61960 22.64680 22.66031 22.68194 22.68899 22.69258 22.69780 22.70340 22.71388 22.75159 22.80060 31.55623 41.54786 41.57083 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 O O N 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 -0.277543 -0.237367 -0.061943 -0.139214 -0.149644 -0.484751 -0.487569 -0.487881 -0.462273 0.018443 -0.645990 0.274808 -0.724010 0.414705 0.201352 -0.393947 0.347021 -0.489673 -0.632570 -0.378015 -0.404509 -0.438829 -0.254890 -0.240098 0.233221 0.233247 0.231878 0.215704 0.225068 0.232870 0.232012 0.207619 0.235415 0.225533 0.244712 0.195538 0.228652 0.227218 0.245382 0.247455 0.226349 0.261956 0.213265 0.211973 0.207732 0.231722 0.206677 0.228705 0.234395 0.225711 0.224379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.277543 -0.237367 -0.061943 0.094007 0.083602 -0.037169 -0.029631 -0.048251 -0.001325 0.263155 0.005419 0.274808 -0.231174 0.414705 0.201352 -0.167598 0.347021 -0.051274 -0.157349 0.041690 -0.175803 -0.204434 -0.029179 -0.015720 0.00000 5.95317276e-01 -4.00763010e-02 3.62322017e-02 2.50094865e+02 1.73654912e+01 2.38635336e+02 -2.35109441e+01 -6.54745060e-01 1.97023331e+02 -14.2780 -7.1605 -2.4321 -0.0008 0.0004 0.0006 6.1441 18.8111 32.5653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.8699 17.4522 31.9880 47.7510 60.1008 71.2444 106.5969 125.1269 154.6161 172.3099 183.5898 184.5606 199.7879 227.4627 236.1906 274.7666 281.3466 289.1713 322.2985 354.4122 358.6525 365.5512 377.1998 413.9174 434.3595 451.0773 472.3594 481.2184 491.7196 510.0147 562.6173 578.1659 595.0500 614.8685 634.9780 683.9850 693.9984 728.3004 740.3350 753.7343 763.9500 769.1026 773.8578 781.8749 816.2343 818.4764 836.2129 839.9773 852.0021 866.2479 876.0221 883.0838 919.7482 930.7087 947.3655 950.2905 960.9688 967.8276 978.8153 981.5432 985.0302 988.6522 1032.7531 1038.1650 1043.1940 1051.8747 1063.5653 1070.6560 1093.0366 1101.5011 1109.3330 1116.2178 1118.9715 1125.7029 1147.8912 1155.8844 1167.9835 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