Gaussian 09 GINC-KIMIK2069 CBGUSER 000131725 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2288999999998 0 1 AuxInfo=1/0/N:22,23,14,25,24,21,20,9,10,11,12,19,13,7,8,18,16,15,17,4,3,6,5,1,2/E:(1,2)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:51O1O1NNNNCCCCCCCCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s7;s8;s4s11s12;s3;s1s4s5;s5;s2s5s6;s6s16;s6;s16;s18;s19;s19;s20;s21s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s4;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-860.inp" -scrdir="/scratch/" chk=000131725.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131725 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 16 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 15 17 7 8 14 13 15 40 15 16 17 17 18 19 9 11 26 10 12 27 10 28 29 30 31 13 32 33 13 34 35 36 37 38 39 18 20 21 22 23 41 24 42 25 43 44 45 46 47 48 49 25 50 51 1.2321 1.2245 1.4745 1.4745 1.4607 1.4426 1.3945 1.0143 1.4177 1.4239 1.4622 1.4178 1.398 1.4419 1.5325 1.5423 1.0959 1.5325 1.5425 1.0959 1.5304 1.0965 1.0949 1.0948 1.0965 1.5392 1.0991 1.0974 1.5393 1.0974 1.0989 1.0975 1.0956 1.0957 1.0947 1.3959 1.3845 1.3835 1.5232 1.5237 1.0934 1.4001 1.0825 1.3947 1.0827 1.0954 1.0947 1.0957 1.0956 1.0954 1.0948 1.4048 1.0871 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 13 13 15 15 15 16 17 17 18 3 3 3 9 9 11 3 3 3 10 10 12 7 7 7 10 10 28 8 8 8 9 9 30 7 7 7 13 13 32 8 8 8 13 13 34 4 4 4 11 11 12 3 3 3 37 37 38 1 1 4 5 5 18 2 2 5 6 6 16 6 6 6 22 22 23 16 16 24 18 18 25 19 19 19 44 44 45 19 19 19 47 47 48 20 20 25 21 21 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 8 14 14 15 40 40 16 17 17 18 19 19 9 11 26 11 26 26 10 12 27 12 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 11 12 36 12 36 36 37 38 39 38 39 39 4 5 5 18 20 20 5 6 6 16 21 21 22 23 41 23 41 41 24 42 42 25 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 24 51 51 102.6633 112.7855 112.779 122.2726 118.2345 119.2537 123.6946 129.442 106.8632 109.5848 126.2023 124.2128 104.5498 106.4043 112.8492 111.8761 112.0773 108.9314 104.5565 106.4097 112.8619 111.8674 112.0722 108.9217 104.592 110.6499 112.7975 109.4338 111.9047 107.4612 104.5901 112.811 110.6439 111.9083 109.4253 107.4598 112.6336 108.9379 109.8214 109.679 109.4961 106.0586 112.6248 109.9741 108.7972 109.331 109.8384 106.0633 111.1997 111.1985 107.2134 111.6149 107.814 107.57 110.0029 110.0021 113.96 106.6197 107.9854 107.9835 121.9502 124.9004 113.1493 108.8642 130.8375 120.2984 127.3161 126.5751 106.1089 108.5789 128.9688 122.4523 110.3386 110.5359 110.1093 111.2443 107.2603 107.2503 118.1109 123.0291 118.86 117.4875 123.1652 119.3472 110.5673 112.3076 110.8485 107.4901 107.8086 107.6326 110.8219 110.5747 112.2767 107.8266 107.6348 107.5234 121.04 119.5521 119.4079 120.6109 119.8283 119.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 15 15 15 40 40 40 13 13 40 40 16 16 17 17 15 15 17 17 15 15 16 16 18 18 19 19 17 17 19 19 17 17 17 18 18 18 3 3 3 11 11 11 26 26 26 3 3 3 9 9 9 26 26 26 3 3 3 12 12 12 27 27 27 3 3 3 10 10 10 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 5 5 20 20 5 5 18 18 6 6 16 16 6 6 6 23 23 23 41 41 41 6 6 6 22 22 22 41 41 41 16 16 42 42 18 18 43 43 20 20 50 50 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 11 26 9 11 26 10 12 27 10 12 27 37 38 39 37 38 39 11 12 36 11 12 36 1 5 1 5 1 4 1 4 18 20 18 20 2 6 2 6 2 5 2 5 16 21 16 21 22 23 41 22 23 41 10 28 29 10 28 29 10 28 29 13 32 33 13 32 33 13 32 33 9 30 31 9 30 31 9 30 31 13 34 35 13 34 35 13 34 35 8 30 31 8 30 31 8 30 31 4 12 36 4 12 36 4 12 36 4 11 36 4 11 36 4 11 36 6 21 6 21 24 42 24 42 25 43 25 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 25 50 25 50 24 51 24 51 21 51 21 51 -42.1873 76.3474 -164.2428 79.4677 -161.9976 -42.5878 42.1854 -76.345 164.2463 -79.474 161.9956 42.5869 -179.291 63.5522 -57.8679 -63.551 179.2922 57.8721 87.4769 -147.4786 -30.1484 -86.8589 38.1857 155.5159 0.0083 179.8987 174.2883 -5.8213 -0.1089 -179.9956 179.6957 -0.191 179.8535 -0.1579 0.0112 179.9998 0.1471 -179.8526 179.9772 -0.0225 -179.9737 0.026 -0.0128 179.9869 -0.0196 179.9735 -179.9816 0.0116 61.7397 -61.7315 179.9495 -118.3048 118.2241 -0.095 25.6992 -92.0449 147.5416 -89.0484 153.2075 32.794 148.2594 30.5153 -89.8982 -58.7756 63.1482 178.9044 54.8281 176.7518 -67.492 179.2928 -58.7835 56.9727 -25.6897 -147.5429 92.0405 89.0639 -32.7893 -153.206 -148.2668 89.8799 -30.5367 58.7654 -179.0225 -63.2558 -54.8448 67.3673 -176.866 -179.2899 -57.0779 58.6888 -0.0067 122.4374 -118.5675 118.5663 -118.9897 0.0055 -122.4335 0.0105 119.0057 164.8227 40.0119 -77.9171 43.3191 -81.4916 160.5793 -72.6742 162.5151 44.586 -164.8142 -40.0027 78.0727 72.6117 -162.5768 -44.5014 -43.3834 81.4281 -160.4964 0.0048 -179.9889 -179.9852 0.0211 -179.9722 -0.0105 0.0153 179.977 179.9676 -0.0026 -0.04 179.9898 175.4499 -64.4894 55.9486 -61.4911 58.5696 179.0076 55.5071 175.5678 -63.9942 -56.0655 -175.5769 64.3356 -179.0112 61.4774 -58.6101 63.9845 -55.527 -175.6144 -0.0315 179.9835 -179.9948 0.0201 0.0232 -179.9802 179.9946 -0.0088 0.0122 -179.9844 179.9973 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20503 NPrTT= 103888 LenC2= 16836 LenP2D= 51636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.63D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00394 0.00441 0.00475 0.00543 0.00888 0.00949 0.01139 0.01161 0.01321 0.01400 0.01445 0.01559 0.01805 0.01858 0.01892 0.02040 0.02054 0.02097 0.02103 0.02191 0.02223 0.02239 0.02292 0.02532 0.02692 0.03046 0.03576 0.03864 0.03944 0.04374 0.04451 0.04551 0.04702 0.04810 0.04941 0.05093 0.05224 0.05348 0.05438 0.05610 0.05631 0.05641 0.05762 0.05775 0.05830 0.05895 0.05965 0.06294 0.06855 0.06925 0.06947 0.06995 0.07645 0.07871 0.07917 0.08344 0.08398 0.08458 0.09408 0.09939 0.11522 0.14790 0.14908 0.15308 0.15982 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16062 0.16100 0.16469 0.17296 0.17476 0.17711 0.18255 0.21996 0.22069 0.22562 0.23382 0.24295 0.24611 0.25005 0.25036 0.25109 0.25429 0.25902 0.26072 0.26275 0.26871 0.27808 0.28525 0.29237 0.30040 0.30420 0.31402 0.31817 0.32972 0.33796 0.33843 0.33916 0.33972 0.34038 0.34070 0.34085 0.34136 0.34151 0.34164 0.34168 0.34174 0.34198 0.34209 0.34214 0.34245 0.34253 0.34271 0.34279 0.34399 0.35091 0.35157 0.35278 0.35682 0.35810 0.36837 0.37341 0.38195 0.39076 0.40160 0.41169 0.42241 0.42876 0.44957 0.44979 0.45279 0.45575 0.46518 0.47543 0.49994 0.69109 0.83564 0.89591 RFO step: Lambda=-2.22133880D-07. 1 2 3 0.00181146 0.00000143 0.00000000 0.00000084 0.00000004 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.39176 2.40518 2.83684 2.83455 2.79984 2.78690 2.58527 1.95612 2.74254 2.68920 2.70763 2.64333 2.67434 2.81418 2.97473 2.92580 2.08673 2.97512 2.92845 2.08667 2.96173 2.08733 2.08719 2.08756 2.08716 2.93950 2.08971 2.09041 2.92759 2.09145 2.09211 2.08885 2.08771 2.08757 2.11062 2.69531 2.65774 2.65796 2.92069 2.92058 2.08928 2.67616 2.06089 2.67540 2.06792 2.08763 2.08368 2.08699 2.08700 2.08762 2.08363 2.67855 2.06928 2.06962 1.76652 1.98625 1.98506 2.11500 2.10846 2.05789 2.17706 2.19926 1.90680 1.92039 2.15644 2.20635 1.83467 1.87303 1.91799 1.95360 1.96419 1.91646 1.83455 1.87676 1.91808 1.95509 1.96315 1.91274 1.81089 1.93178 1.94877 1.93862 1.96250 1.87242 1.81308 1.94930 1.92994 1.96105 1.93960 1.87202 1.93278 1.88992 1.93307 1.91025 1.90608 1.89112 1.92785 1.93125 1.88264 1.91454 1.92049 1.88639 1.94797 1.92648 1.85162 1.94132 1.88740 1.90607 1.90387 1.90288 2.00577 1.88055 1.88376 1.88322 2.19427 2.09540 1.99350 1.86237 2.30318 2.11763 2.20939 2.21850 1.85529 1.87993 2.28664 2.11662 1.93288 1.93286 1.83686 1.96528 1.89559 1.89511 2.04745 2.09849 2.13724 2.05123 2.12663 2.10533 1.91492 1.92699 1.93724 1.89454 1.89127 1.89797 1.93733 1.91518 1.92670 1.89129 1.89809 1.89434 2.11989 2.07760 2.08570 2.11355 2.08070 2.08894 -0.76997 1.31238 -2.88764 1.36647 -2.83437 -0.75120 0.76753 -1.31829 2.88395 -1.36974 2.82763 0.74668 -3.12558 1.10824 -1.00794 -1.11454 3.11929 1.00310 1.58664 -2.52817 -0.46530 -1.48870 0.67967 2.74255 0.03947 -3.10829 3.11667 -0.03109 -0.00028 -3.13609 -3.12849 0.01889 -3.13149 0.01042 -0.00137 3.14054 -0.00959 3.13145 -3.13953 0.00151 3.13997 -0.00107 0.00173 -3.13931 0.00024 -3.14123 3.13836 -0.00310 1.09923 -1.09390 -3.13864 -2.03845 2.05160 0.00687 0.47400 -1.60675 2.59177 -1.55370 2.64873 0.56406 2.56118 0.48043 -1.60424 -1.07824 1.01627 3.08756 0.92608 3.02059 -1.19130 3.12080 -1.06788 1.00341 -0.46933 -2.58699 1.61291 1.56348 -0.55417 -2.63746 -2.55598 1.60955 -0.47374 1.08492 -3.07474 -1.01464 -0.92226 1.20127 -3.02182 -3.11391 -0.99038 1.06971 -0.00295 2.10683 -2.07858 2.07311 -2.10031 -0.00253 -2.11148 -0.00170 2.09607 2.95901 0.79900 -1.29391 0.87671 -1.28330 2.90698 -1.19094 2.93224 0.83933 -2.97091 -0.79872 1.28308 1.17891 -2.93209 -0.85029 -0.89419 1.27800 -2.92339 0.00070 -3.14100 -3.14117 0.00031 3.14139 -0.00112 0.00015 3.14083 3.14098 -0.00045 -0.00047 3.14128 3.07848 -1.11733 0.98873 -1.02989 1.05749 -3.11963 1.06959 -3.12622 -1.02016 -0.99232 -3.08232 1.11376 3.11603 1.02603 -1.06107 1.01628 -1.07371 3.12237 -0.00044 3.14113 -3.14110 0.00048 0.00018 -3.14114 -3.14157 0.00029 0.00028 -3.14158 -3.14129 0.00003 0.00015 -0.00009 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00009 0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00007 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0.00001 -0.00001 0.00007 -0.00015 0.00001 -0.00002 0.00010 -0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00003 -0.00007 0.00001 0.00006 0.00004 -0.00002 -0.00002 0.00008 -0.00010 0.00000 0.00000 0.00010 -0.00009 0.00020 0.00010 -0.00004 0.00001 -0.00020 -0.00007 -0.00009 0.00015 -0.00022 -0.00003 0.00011 0.00008 -0.00006 -0.00001 0.00000 0.00006 0.00002 0.00000 0.00012 -0.00014 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00011 -0.00005 -0.00007 0.00004 -0.00008 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00008 -0.00004 0.00003 0.00008 0.00003 -0.00002 0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00008 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00013 0.00003 -0.00003 0.00014 0.00004 0.00015 0.00012 0.00005 0.00021 0.00017 0.00010 0.00025 0.00022 0.00023 0.00023 0.00020 0.00021 0.00308 0.00309 0.00313 0.00326 0.00327 0.00331 -0.00056 0.00034 -0.00073 0.00016 -0.00034 -0.00118 -0.00079 -0.00163 0.00029 -0.00021 0.00067 0.00017 0.00152 -0.00045 0.00113 -0.00084 -0.00130 0.00069 -0.00121 0.00078 -0.00029 -0.00011 -0.00038 -0.00020 0.00003 0.00000 0.00007 0.00013 0.00010 0.00017 -0.00010 -0.00006 -0.00006 -0.00017 -0.00013 -0.00012 -0.00031 -0.00027 -0.00026 -0.00007 -0.00008 -0.00025 0.00001 0.00000 -0.00017 0.00016 0.00015 -0.00002 -0.00019 -0.00020 -0.00023 -0.00011 -0.00012 -0.00015 0.00001 0.00000 -0.00003 -0.00038 -0.00017 -0.00023 -0.00041 -0.00021 -0.00026 -0.00047 -0.00026 -0.00032 0.00017 0.00016 0.00015 0.00019 0.00018 0.00017 0.00015 0.00014 0.00013 -0.00018 -0.00029 -0.00043 -0.00011 -0.00022 -0.00036 -0.00007 -0.00017 -0.00032 0.00050 0.00048 0.00064 0.00025 0.00022 0.00039 0.00046 0.00043 0.00060 -0.00024 -0.00040 0.00019 0.00004 0.00042 0.00046 -0.00014 -0.00010 -0.00011 -0.00010 0.00009 0.00010 -0.00049 -0.00046 -0.00050 -0.00036 -0.00033 -0.00037 -0.00047 -0.00045 -0.00048 0.00009 0.00013 0.00009 0.00000 0.00004 0.00000 0.00004 0.00009 0.00004 0.00012 0.00003 0.00009 -0.00001 -0.00010 -0.00001 -0.00011 -0.00002 0.00000 -0.00010 0.00009 0.00000 2.39177 2.40517 2.83682 2.83453 2.79987 2.78689 2.58529 1.95613 2.74266 2.68920 2.70767 2.64334 2.67432 2.81415 2.97483 2.92584 2.08676 2.97524 2.92853 2.08670 2.96188 2.08733 2.08722 2.08756 2.08717 2.93952 2.08971 2.09046 2.92778 2.09151 2.09210 2.08881 2.08772 2.08758 2.11067 2.69537 2.65775 2.65799 2.92075 2.92067 2.08933 2.67621 2.06089 2.67543 2.06793 2.08764 2.08370 2.08701 2.08702 2.08763 2.08363 2.67854 2.06929 2.06963 1.76652 1.98619 1.98509 2.11517 2.10834 2.05784 2.17699 2.19935 1.90679 1.92041 2.15633 2.20644 1.83468 1.87302 1.91780 1.95375 1.96421 1.91647 1.83454 1.87683 1.91792 1.95510 1.96314 1.91284 1.81088 1.93182 1.94878 1.93858 1.96254 1.87239 1.81301 1.94931 1.93000 1.96110 1.93958 1.87200 1.93287 1.88982 1.93307 1.91025 1.90618 1.89103 1.92805 1.93135 1.88261 1.91455 1.92029 1.88632 1.94788 1.92662 1.85140 1.94129 1.88750 1.90615 1.90382 1.90287 2.00577 1.88061 1.88378 1.88322 2.19438 2.09527 1.99352 1.86238 2.30317 2.11763 2.20942 2.21848 1.85529 1.87991 2.28664 2.11664 1.93293 1.93296 1.83680 1.96521 1.89563 1.89504 2.04742 2.09850 2.13727 2.05120 2.12660 2.10538 1.91484 1.92695 1.93727 1.89463 1.89130 1.89796 1.93734 1.91510 1.92669 1.89130 1.89810 1.89442 2.11993 2.07756 2.08570 2.11355 2.08069 2.08895 -0.77000 1.31251 -2.88761 1.36645 -2.83423 -0.75116 0.76768 -1.31817 2.88400 -1.36953 2.82780 0.74678 -3.12533 1.10846 -1.00771 -1.11431 3.11949 1.00331 1.58972 -2.52508 -0.46217 -1.48544 0.68294 2.74586 0.03892 -3.10795 3.11594 -0.03092 -0.00062 -3.13727 -3.12928 0.01726 -3.13121 0.01020 -0.00070 3.14071 -0.00807 3.13100 -3.13840 0.00067 3.13867 -0.00038 0.00052 -3.13853 -0.00005 -3.14134 3.13798 -0.00331 1.09926 -1.09390 -3.13857 -2.03832 2.05171 0.00703 0.47390 -1.60681 2.59171 -1.55387 2.64860 0.56394 2.56087 0.48016 -1.60451 -1.07831 1.01619 3.08731 0.92610 3.02059 -1.19147 3.12096 -1.06773 1.00339 -0.46953 -2.58719 1.61268 1.56337 -0.55430 -2.63761 -2.55597 1.60955 -0.47376 1.08454 -3.07491 -1.01487 -0.92267 1.20106 -3.02208 -3.11438 -0.99065 1.06940 -0.00277 2.10699 -2.07843 2.07330 -2.10012 -0.00236 -2.11133 -0.00157 2.09620 2.95883 0.79872 -1.29434 0.87660 -1.28352 2.90661 -1.19100 2.93207 0.83901 -2.97040 -0.79824 1.28372 1.17916 -2.93186 -0.84990 -0.89374 1.27843 -2.92280 0.00046 -3.14140 -3.14098 0.00035 -3.14138 -0.00067 0.00001 3.14072 3.14087 -0.00055 -0.00039 3.14138 3.07799 -1.11779 0.98823 -1.03025 1.05716 -3.12000 1.06911 -3.12667 -1.02064 -0.99223 -3.08218 1.11385 3.11603 1.02607 -1.06107 1.01633 -1.07363 3.12241 -0.00032 3.14116 -3.14101 0.00047 0.00008 -3.14115 3.14150 0.00027 0.00028 3.14151 -3.14120 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000019 0.007610 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.831133e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 16 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 15 17 7 8 14 13 15 40 15 16 17 17 18 19 9 11 26 10 12 27 10 28 29 30 31 13 32 33 13 34 35 36 37 38 39 18 20 21 22 23 41 24 42 25 43 44 45 46 47 48 49 25 50 51 1.2657 1.2728 1.5012 1.5 1.4816 1.4748 1.3681 1.0351 1.4513 1.4231 1.4328 1.3988 1.4152 1.4892 1.5742 1.5483 1.1042 1.5744 1.5497 1.1042 1.5673 1.1046 1.1045 1.1047 1.1045 1.5555 1.1058 1.1062 1.5492 1.1067 1.1071 1.1054 1.1048 1.1047 1.1169 1.4263 1.4064 1.4065 1.5456 1.5455 1.1056 1.4162 1.0906 1.4158 1.0943 1.1047 1.1026 1.1044 1.1044 1.1047 1.1026 1.4174 1.095 1.0952 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 13 13 15 15 15 16 17 17 18 3 3 3 9 9 11 3 3 3 10 10 12 7 7 7 10 10 28 8 8 8 9 9 30 7 7 7 13 13 32 8 8 8 13 13 34 4 4 4 11 11 12 3 3 3 37 37 38 1 1 4 5 5 18 2 2 5 6 6 16 6 6 6 22 22 23 16 16 24 18 18 25 19 19 19 44 44 45 19 19 19 47 47 48 20 20 25 21 21 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 8 14 14 15 40 40 16 17 17 18 19 19 9 11 26 11 26 26 10 12 27 12 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 11 12 36 12 36 36 37 38 39 38 39 39 4 5 5 18 20 20 5 6 6 16 21 21 22 23 41 23 41 41 24 42 42 25 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 24 51 51 101.2139 113.8037 113.7355 121.1807 120.8061 117.9086 124.7366 126.0082 109.2516 110.0303 123.5547 126.4147 105.1189 107.3168 109.8925 111.9333 112.5397 109.805 105.112 107.5303 109.8977 112.0187 112.4804 109.5918 103.7564 110.6826 111.6562 111.075 112.4432 107.282 103.882 111.6867 110.5775 112.3601 111.1312 107.2589 110.7404 108.2843 110.7568 109.4492 109.2104 108.353 110.4579 110.6525 107.8674 109.6952 110.0362 108.0822 111.6105 110.3789 106.0898 111.2292 108.14 109.2099 109.084 109.0269 114.9221 107.7477 107.9317 107.9007 125.7222 120.0578 114.2191 106.706 131.9626 121.3313 126.5889 127.1109 106.3002 107.7118 131.0147 121.2735 110.7459 110.7444 105.244 112.6022 108.6092 108.582 117.31 120.2348 122.4551 117.527 121.8466 120.6264 109.7168 110.4085 110.9956 108.5494 108.3617 108.7459 111.001 109.7316 110.3919 108.3628 108.7528 108.5376 121.461 119.0374 119.5016 121.0972 119.2155 119.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 15 15 15 40 40 40 13 13 40 40 16 16 17 17 15 15 17 17 15 15 16 16 18 18 19 19 17 17 19 19 17 17 17 18 18 18 3 3 3 11 11 11 26 26 26 3 3 3 9 9 9 26 26 26 3 3 3 12 12 12 27 27 27 3 3 3 10 10 10 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 5 5 20 20 5 5 18 18 6 6 16 16 6 6 6 23 23 23 41 41 41 6 6 6 22 22 22 41 41 41 16 16 42 42 18 18 43 43 20 20 50 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 11 26 9 11 26 10 12 27 10 12 27 37 38 39 37 38 39 11 12 36 11 12 36 1 5 1 5 1 4 1 4 18 20 18 20 2 6 2 6 2 5 2 5 16 21 16 21 22 23 41 22 23 41 10 28 29 10 28 29 10 28 29 13 32 33 13 32 33 13 32 33 9 30 31 9 30 31 9 30 31 13 34 35 13 34 35 13 34 35 8 30 31 8 30 31 8 30 31 4 12 36 4 12 36 4 12 36 4 11 36 4 11 36 4 11 36 6 21 6 21 24 42 24 42 25 43 25 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 25 50 25 50 24 51 24 51 21 51 21 -44.1159 75.1936 -165.4497 78.2932 -162.3974 -43.0407 43.9761 -75.5325 165.2382 -78.4802 162.0112 42.7819 -179.0828 63.4977 -57.7509 -63.8585 178.722 57.4734 90.9079 -144.8537 -26.6597 -85.2961 38.9424 157.1364 2.2616 -178.0918 178.5722 -1.7813 -0.0161 -179.6846 -179.2492 1.0824 -179.4214 0.5968 -0.0786 179.9396 -0.5494 179.419 -179.8818 0.0866 179.9068 -0.0614 0.0989 -179.8693 0.0138 -179.979 179.8149 -0.1779 62.9814 -62.6759 -179.8309 -116.7945 117.5483 0.3933 27.1583 -92.0598 148.4973 -89.0206 151.7612 32.3183 146.7447 27.5265 -91.9164 -61.7784 58.2279 176.9042 53.0607 173.0671 -68.2567 178.8088 -61.1849 57.4914 -26.8909 -148.2235 92.413 89.5808 -31.7518 -151.1153 -146.4469 92.2205 -27.143 62.1611 -176.1696 -58.1347 -52.8415 68.8278 -173.1373 -178.4141 -56.7448 61.2901 -0.1688 120.7123 -119.094 118.7802 -120.3386 -0.1449 -120.9788 -0.0976 120.096 169.539 45.7795 -74.1354 50.2318 -73.5276 166.5575 -68.2356 168.005 48.0901 -170.2205 -45.7632 73.515 67.5464 -167.9963 -48.7181 -51.2335 73.2238 -167.498 0.04 -179.9663 -179.9758 0.0178 -180.0116 -0.0643 0.0088 179.9561 179.9649 -0.0257 -0.0271 179.9823 176.3838 -64.0183 56.6501 -59.0082 60.5897 -178.7418 61.2828 -179.1193 -58.4509 -56.8557 -176.6038 63.8139 178.5354 58.7873 -60.7949 58.2288 -61.5193 178.8984 -0.0255 179.9734 -179.9715 0.0274 0.0105 -179.9742 180.0012 0.0165 0.0161 180.0008 -179.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.05847 0.11207 0.50391 0.67360 -0.26925 0.11882 0.11828 0.23862 0.01422 0.24405 -0.27904 0.13649 -0.33048 -0.15261 -0.03821 -0.52687 0.12922 0.15514 -0.28751 0.68282 0.06022 -0.05183 -0.02689 0.00053 0.00010 -0.00496 0.06288 0.01893 -0.00252 0.00281 0.00026 -0.00547 0.01003 0.00707 -0.00064 0.00013 0.00002 -0.00001 -0.00006 -0.00003 -0.00033 0.00159 0.00029 -0.00003 0.00048 0.01325 -0.00031 -0.00077 0.00168 0.00068 0.00076 0.00113 0.00021 0.00007 0.00050 0.00155 0.00002 -0.00001 0.00170 0.00030 0.00047 -0.00058 -0.00160 0.00004 0.00001 0.00004 0.00168 0.00151 -0.00056 0.00194 -0.00001 0.00044 0.00048 0.00004 0.00004 0.00005 0.00003 -0.01484 0.00597 -0.00454 0.00231 -0.00091 0.00000 -0.00462 -0.00377 -0.00040 -0.00613 0.00077 0.00546 -0.00391 0.00227 0.00001 -0.00487 0.00069 0.00626 -0.00381 0.00376 0.00165 -0.00924 -0.00624 0.01774 0.02653 0.00256 -0.00708 0.00346 0.00064 0.00831 -0.00315 0.10584 -0.00076 0.03460 0.00158 0.01135 -0.00170 -0.00015 -0.06585 -0.00058 -0.01030 0.00110 0.01071 -0.00431 -0.01625 -0.00120 0.00621 -0.00155 0.16795 0.01754 -0.00418 -0.07126 0.03301 0.00405 -0.00266 -0.00003 0.00187 0.00264 0.00097 0.00360 0.00498 -0.03374 0.01673 0.00405 -0.00272 -0.00040 -0.00078 -0.00022 -0.00019 -0.00038 0.00206 -0.10561 -0.31471 0.26796 0.42026 0.07544 0.06406 0.00808 -0.00781 -0.01506 0.23997 -0.10275 -0.05648 -0.04705 -0.33615 0.21932 0.03375 0.37208 -0.33373 0.07029 -0.00755 0.20622 -0.29922 -0.05528 0.29577 0.06744 -0.02774 -0.17635 -0.31184 0.17444 0.27517 0.05800 -0.19708 -0.01743 0.02206 -0.22223 -0.01979 0.20588 0.01801 -0.25671 0.04663 0.07595 -0.56195 0.09208 0.12190 0.10295 0.13667 -0.45279 0.22464 0.05527 -0.50764 0.85417 -0.16587 0.31926 0.27609 0.02730 0.13341 0.13149 0.06903 -0.31944 -0.04944 -0.01409 -0.09456 0.27263 1.11660 -0.25953 -0.27208 0.79840 0.11600 -1.01907 -1.31076 -0.43342 -0.34100 1.38815 1.39282 -0.49546 -0.67275 -0.05516 0.10406 -0.11871 -0.14382 -0.72171 0.01069 0.32265 0.31071 0.65421 0.40691 -0.35770 0.05567 -0.12785 -0.05693 0.04490 -0.02684 0.16110 0.22161 0.50539 0.31449 0.29081 -0.24810 -0.30793 -0.13962 -0.26575 -1.51201 -1.30572 0.36961 -0.32527 1.07601 -1.14878 -1.45948 -2.09886 0.46478 1.35757 -0.08178 -0.00057 0.14808 0.04654 0.41682 0.03261 -0.18336 -0.07705 -0.06342 0.16070 -0.00571 -0.05480 -0.44667 0.04840 -0.26731 0.13754 -0.05519 -0.05611 0.32460 -0.41454 0.47684 -0.42745 0.38853 0.10799 0.16316 -0.84164 0.55321 0.00080 -0.40533 -0.07575 0.74095 -0.52115 -0.02359 0.75500 -0.52335 -1.25478 0.54422 -1.08822 0.47756 0.34853 -0.17845 -0.10185 -0.26301 -0.19580 -0.35595 -1.08985 -2.09064 1.10012 -0.01463 -0.14321 -0.85109 -0.03663 -1.04116 0.92485 -0.02222 1.02736 0.69193 0.07637 1.99237 -0.70978 -0.47278 1.09696 -2.01834 -0.96386 0.26560 -0.36313 -0.05957 0.08055 -0.17126 -0.14113 -0.06326 -0.04224 -0.07014 -0.00442 0.03223 -0.12279 -0.05719 0.00496 0.00215 0.00128 0.00009 -0.00243 -0.01871 -0.01930 -0.06767 -0.00922 0.00284 -0.01593 -0.01976 -0.06789 0.04867 -0.04017 -0.01603 -0.01229 -0.00823 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1.3480 -1.3839 0.0943 1.9342 -114.4866 -151.3000 -149.6814 -6.1710 -2.1481 -1.6239 24.0027 -12.8107 -11.1921 -6.1710 -2.1481 -1.6239 60.0723 28.4575 -0.6828 51.8045 -13.0503 -2.2210 -7.9491 0.6625 0.2147 7.7722 -11633.9431 -2568.2479 -653.9189 33.6252 -14.1821 125.8137 -8.0266 21.0833 1.2563 -2415.9724 -2282.0603 -574.7345 -35.7847 -16.6230 -0.1731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:22,23,14,25,24,21,20,9,10,11,12,19,13,7,8,18,16,15,17,4,3,6,5,1,2/E:(1,2)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:51O1O1NNNNCCCCCCCCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s7;s8;s4s11s12;s3;s1s4s5;s5;s2s5s6;s6s16;s6;s16;s18;s19;s19;s20;s21s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s4;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4462955 0.1035663 0.0892362 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= 291 291 291 291 291 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 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= 20503 NPrTT= 103888 LenC2= 16811 LenP2D= 51471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.97D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1107.04926619215 -1106.74285545203 0.306410740119 -1107.43249874892 -0.689643296894 -1107.61292225511 -0.180423506186 -1107.64782875311 -0.034906498005 -1107.66458204778 -0.016753294661 -1107.66547076090 -0.000888713123 -1107.66557696136 -0.000106200460 -1107.66560604010 -0.000029078743 -1107.66587672638 -0.000270686282 -1107.66588310215 -0.000006375769 -1107.66587997364 0.000003128514 -1107.66588479080 -0.000004817159 -1107.66588489824 -0.000000107446 -1107.66588490363 -0.000000005386 -1107.66588490380 -0.000000000174 -1107.66588490380 0.000000000002 -1107.66588490 17 1.103607186202e+03 -7.067318094932e+03 2.612546158794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. 5.30331004e-01 -5.44452895e-01 3.71037027e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003009679 0.045643288 0.001447188 -0.035313391 -0.041929317 0.001184769 -0.007319623 -0.019077982 -0.011093360 0.021816414 0.006044044 0.001580942 0.031996030 -0.007083893 -0.001860512 -0.019391367 0.022236138 0.001381237 0.018064412 0.000169019 -0.004782889 0.017542379 -0.004394017 0.003215516 -0.006210418 0.018119990 -0.000886038 -0.007594914 0.008857642 0.014847742 -0.001433364 0.003384367 -0.010046560 0.003216946 -0.005612476 0.006085605 -0.015086575 0.008027377 0.001642941 -0.002197936 -0.008918040 -0.004983606 -0.029348127 -0.054250878 0.000368042 -0.018796883 0.006541689 0.000737209 0.030742650 0.038181779 -0.001132472 0.001659875 -0.015670334 -0.000009238 -0.002287089 -0.024248257 -0.000006127 -0.005327023 0.018602709 0.000231544 0.012775888 -0.000258134 -0.000741649 -0.000045121 -0.005706452 -0.011006668 0.000917690 -0.005201368 0.010633544 0.006603278 0.005189499 -0.000369513 0.005918169 0.010939753 -0.000305663 -0.003111411 -0.003833096 -0.004465032 -0.002950270 -0.005600023 -0.001239611 -0.003822351 0.003922711 -0.003401419 0.003152904 0.005086199 -0.001644446 0.002634322 0.001287300 0.005719155 -0.004273852 -0.000839573 0.004765109 -0.000589680 -0.005697629 -0.001262694 0.002942987 0.006320120 -0.000819376 0.001978967 0.001587090 0.006695518 -0.000788084 -0.005519399 -0.003697370 0.000498585 0.005932704 0.001510213 -0.001012538 -0.005115077 0.003501771 -0.000130215 0.000434075 -0.006146032 -0.011023449 0.008443019 0.003827074 0.005838461 -0.011653578 0.000687293 0.003753149 0.009306797 -0.000149073 -0.007806217 -0.000492238 0.000502322 0.004437411 -0.006412006 -0.000232700 0.004530998 -0.004522009 0.000007509 -0.005489607 -0.000768653 0.002408270 0.001169764 0.003369589 -0.005406660 0.001730495 0.003389450 0.005306516 0.004499441 -0.004458539 -0.000522521 -0.005676373 -0.000816324 -0.001773516 0.000042780 0.005279471 -0.000003961 0.005552205 0.001783476 -0.000298323 0.054250878 0.011451851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.68773861349 -1107.68775468602 -0.000016072526 -1107.68775455084 0.000000135180 -1107.68775474227 -0.000000191430 -1107.68775476849 -0.000000026217 -1107.68775477260 -0.000000004118 -1107.68775477274 -0.000000000138 -1107.68775477272 0.000000000025 -1107.68775477 8 1.102201339789e+03 -7.029320696985e+03 2.594489201728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754518 -18.733823 -14.065153 -14.060112 -14.014756 -13.979357 -10.039344 -10.031465 -9.961989 -9.957545 -9.955022 -9.932127 -9.920803 -9.918729 -9.917708 -9.910778 -9.907859 -9.906304 -9.905742 -9.892139 -9.892088 -9.889255 -9.888787 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0.180924 0.181447 0.184948 0.189654 0.196236 0.208343 0.209152 0.210593 0.216213 0.218208 0.223447 0.223987 0.233343 0.237781 0.245449 0.247060 0.254379 0.262049 0.268325 0.270602 0.273838 0.279768 0.282489 0.286226 0.289421 0.296861 0.303100 0.303840 0.310224 0.315380 0.320298 0.325447 0.329182 0.331560 0.347055 0.347591 0.348344 0.349957 0.353332 0.357876 0.360242 0.363968 0.373457 0.374298 0.381004 0.383652 0.385735 0.401049 0.404047 0.411466 0.412332 0.423239 0.424058 0.433364 0.435474 0.440359 0.447667 0.451575 0.455137 0.465103 0.469215 0.474897 0.484642 0.485731 0.494981 0.504712 0.512959 0.515619 0.530510 0.535953 0.543432 0.558458 0.562250 0.572766 0.598810 0.599671 0.606626 0.611216 0.625952 0.639392 0.646740 0.663891 0.679445 0.699794 0.714155 0.720572 0.736328 0.745862 0.754998 0.783526 0.793401 0.818515 0.834622 0.839238 0.862447 0.866521 0.874701 0.892304 0.904607 0.915769 0.928588 0.936370 0.945382 0.949453 0.954414 0.955271 0.969010 0.978593 0.988389 0.995239 1.010049 1.030239 1.031388 1.043250 1.050005 1.060494 1.068959 1.084783 1.091168 1.099451 1.105484 1.106694 1.113423 1.135871 1.141205 1.148138 1.172405 1.179176 1.193934 1.195035 1.213910 1.220655 1.222204 1.246545 1.250079 1.265207 1.276313 1.299346 1.303788 1.341186 1.384418 1.406548 1.432712 1.466392 1.473978 1.526677 1.535885 1.549017 1.630659 1.695282 1.740802 22.290429 22.408658 22.427009 22.479202 22.508458 22.553891 22.583259 22.590236 22.594270 22.604101 22.617717 22.631248 22.633640 22.669626 22.679139 22.686246 22.696154 22.698738 22.773213 31.490178 31.536336 31.556061 31.565183 41.554544 41.573927 29.117439 29.117423 22.044136 22.044313 22.044020 22.048848 15.957673 15.958778 15.960419 15.953453 15.953756 15.959211 15.958901 15.958838 15.955103 15.956343 15.954673 15.956121 15.957397 15.956312 15.956598 15.956272 15.957944 15.957840 15.956295 2.108868 2.475028 2.252695 2.169050 1.658124 1.947550 1.584339 1.504396 1.539779 1.606812 1.437455 1.660642 1.690944 1.587255 1.353474 1.521949 1.423596 1.597512 1.705760 1.631380 1.586771 1.455801 1.342895 1.344258 1.532516 1.456518 1.143733 1.433880 1.206510 1.163246 1.565186 1.154015 1.226042 1.214761 1.232361 1.256958 1.295049 1.266163 2.056824 1.185552 1.966124 1.278722 1.351839 1.103322 1.237156 1.248560 1.172313 1.396714 1.285643 1.233659 1.243836 1.439349 1.215347 1.206826 1.437295 1.270862 1.434988 1.480581 1.467292 1.393436 1.360333 2.391808 2.212821 1.784399 1.822489 1.720933 1.770270 1.827056 1.693596 1.859562 2.308934 1.374023 1.270883 1.757064 1.277737 1.514551 1.315468 1.409641 1.312879 1.171423 1.564918 1.452132 1.392105 1.423087 1.341428 1.481901 1.248048 1.896683 1.368637 1.324743 1.211081 1.252510 1.410364 1.403748 1.554705 1.212346 1.417228 1.558497 1.078893 1.490480 1.553663 1.289028 1.154992 1.299411 1.449834 1.371551 1.516957 1.453794 1.294355 1.502817 1.557821 1.406200 1.474552 1.709519 1.397133 1.375833 1.405840 1.492317 1.701815 1.451497 1.474270 1.721713 1.599354 1.552491 1.404035 1.361999 1.525574 1.436305 1.599608 1.630310 1.657817 1.537699 1.670084 1.587980 1.522103 1.761408 1.863058 1.632767 1.695169 2.056646 2.112594 1.732093 1.933233 1.970099 2.030288 1.983372 1.694527 1.887112 1.867180 2.243948 1.990898 1.855005 2.192962 2.460396 2.448494 2.828474 2.520089 2.223824 1.853279 1.808455 2.437448 2.003420 1.859787 2.170288 2.274209 2.208098 2.168898 1.981369 2.657436 1.877060 2.028718 2.109238 2.177622 2.079430 2.264020 2.139113 2.011316 2.043155 1.775395 2.988772 2.175771 2.285747 2.297612 2.332325 2.879095 2.493380 1.583001 2.377783 2.317376 2.289760 2.564448 2.420725 2.632687 2.714822 2.733269 2.511893 2.802029 2.509551 2.905980 2.950449 2.839078 2.926259 2.970666 2.890769 2.927959 2.828594 3.158761 3.004975 2.788511 2.875955 2.811634 2.966597 3.007745 2.910489 3.011552 2.778286 2.836659 2.903144 2.688355 2.878675 2.750562 2.614247 2.671211 2.712269 2.585861 2.726003 2.807485 2.673884 2.774821 2.877480 2.727052 2.803129 2.784029 2.536434 2.954866 2.784920 2.885594 2.837696 2.758257 3.064473 2.934770 3.312681 2.891304 3.390905 3.085934 3.771927 3.188361 4.191103 4.050039 3.683610 5.176721 5.180537 57.406868 57.398042 57.399136 57.414623 57.413689 57.407896 57.403948 57.412716 57.402223 57.409399 57.397574 57.395492 57.378548 57.396713 57.398672 57.377868 57.395497 57.371645 57.383479 80.070994 80.073137 80.073325 80.072971 105.844364 105.843034 1.102201339789D+03 PT7476S 2017-07-16T04:20:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.85926 0.96768 0.84898 1.28251 1.05976 1.07088 0.41468 0.22094 0.39617 1.13241 0.85927 0.96572 0.84737 1.20646 1.12940 1.08504 0.33837 0.28109 0.39789 1.15943 0.83076 0.83631 0.76238 1.00660 1.07004 0.93953 0.15089 0.22174 0.07267 1.15910 0.83110 0.81826 0.74367 0.95724 0.99996 1.17645 0.12874 0.14189 0.49236 1.15917 0.83099 0.82031 0.74849 0.97734 0.95973 1.16053 0.13379 0.11285 0.44487 1.15911 0.83101 0.81687 0.73094 0.96077 0.98527 1.16891 0.08464 0.06935 0.43804 1.17435 0.81401 0.73233 0.57633 0.88724 0.79559 0.91998 0.04915 0.01744 0.17842 1.17435 0.81403 0.73298 0.57105 0.89070 0.90372 0.80831 0.06187 0.15455 0.01776 1.17425 0.81419 0.72511 0.60457 0.92654 0.90609 0.85390 0.25586 0.16758 0.08244 1.17425 0.81419 0.72550 0.60345 0.92731 0.86580 0.89302 0.26524 0.08738 0.15384 1.17428 0.81408 0.72656 0.62450 0.86600 0.93487 0.87369 0.07579 0.24609 0.12973 1.17426 0.81408 0.72422 0.63922 0.86714 0.89962 0.91004 0.09295 0.15970 0.22913 1.17427 0.81414 0.73043 0.53796 0.77599 0.94046 0.90665 -0.05655 0.11637 0.06486 1.17423 0.81425 0.73604 0.68140 0.82153 0.93856 0.94511 0.11282 0.21263 0.23288 1.17439 0.81432 0.79010 0.12190 0.84951 0.88033 0.79810 0.16328 0.04672 0.15234 1.17423 0.81392 0.76113 0.28467 0.82548 0.95057 0.85853 -0.09037 -0.07071 0.20688 1.17439 0.81428 0.78324 0.13109 0.85314 0.85047 0.81571 0.11295 0.09827 0.15311 1.17424 0.81387 0.76377 0.28123 0.96822 0.82558 0.84591 -0.06780 -0.07091 0.20033 1.17428 0.81414 0.73718 0.53287 0.89209 0.82309 0.91046 0.11858 0.04267 0.03188 1.17431 0.81404 0.75238 0.52533 0.95909 0.92301 0.76747 0.08682 0.08816 0.22475 1.17426 0.81410 0.74710 0.49895 0.92223 0.93701 0.80721 0.10078 0.10479 0.25480 1.17419 0.81431 0.72577 0.68665 0.94297 0.91046 0.88103 0.22438 0.19076 0.15010 1.17420 0.81431 0.72577 0.68679 0.94479 0.91013 0.87934 0.22873 0.19024 0.14587 1.17436 0.81413 0.75224 0.52782 0.91112 0.94298 0.77189 -0.04630 0.13852 0.25296 1.17437 0.81412 0.75399 0.52259 0.94252 0.91527 0.76572 0.11811 -0.01283 0.24692 0.52317 0.23767 0.52319 0.23539 0.52092 0.23858 0.51825 0.24882 0.51881 0.25500 0.52074 0.23828 0.51476 0.26871 0.51767 0.25737 0.51846 0.26786 0.51594 0.26797 0.51974 0.22029 0.51735 0.25283 0.51723 0.25165 0.52177 0.27837 0.48510 0.16707 0.52313 0.25962 0.51159 0.18447 0.51976 0.24287 0.51373 0.26824 0.51048 0.22850 0.51375 0.26005 0.51377 0.26003 0.51369 0.26829 0.51046 0.22862 0.51902 0.24785 0.51974 0.24875 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253286 -0.243018 -0.050364 -0.448774 -0.348068 -0.244887 -0.144849 -0.129330 -0.510524 -0.509992 -0.465591 -0.510380 -0.004578 -0.669452 0.209022 0.285675 0.213348 0.265572 -0.077238 -0.315362 -0.361226 -0.700623 -0.700168 -0.239733 -0.240790 0.239162 0.241421 0.240497 0.232930 0.226184 0.240986 0.216535 0.224963 0.213675 0.216087 0.259969 0.229811 0.231116 0.199863 0.347836 0.217255 0.303946 0.237370 0.218032 0.261018 0.226195 0.226199 0.218021 0.260915 0.233129 0.231504 0.00000 -13.97936 -10.03934 -10.03147 -9.96199 -9.95754 -9.95502 -9.93213 -9.92080 -9.91873 -9.91771 -9.91078 -9.90786 -9.90630 -9.90574 -9.89214 -9.89209 -9.88925 -9.88879 -9.88753 -9.88329 -0.99289 -0.95662 -0.91706 -0.85953 -0.84950 -0.83639 -0.77714 -0.73220 -0.71705 -0.68724 -0.68162 -0.67638 -0.67175 -0.62871 -0.62800 -0.60829 -0.57595 -0.57392 -0.56624 -0.55337 -0.53615 -0.52265 -0.50900 -0.49817 -0.48237 -0.46512 -0.45473 -0.44557 -0.44050 -0.42509 -0.41529 -0.41298 -0.40176 -0.39748 -0.39478 -0.39271 -0.38518 -0.38358 -0.37272 -0.36633 -0.35971 -0.35457 -0.35227 -0.34797 -0.34676 -0.34438 -0.34310 -0.33243 -0.33234 -0.32783 -0.31703 -0.31377 -0.31188 -0.30935 -0.29247 -0.28657 -0.28165 -0.27218 -0.27065 -0.26803 -0.26552 -0.23738 -0.21915 -0.21711 -0.20640 -0.19342 -0.16060 -0.04797 -0.04009 -0.01740 0.03027 0.06597 0.07157 0.07650 0.09100 0.09166 0.09659 0.10083 0.10178 0.10280 0.11073 0.11304 0.11693 0.11755 0.12259 0.12678 0.12813 0.13319 0.13831 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13249 0.85922 0.96883 0.86307 1.28823 1.02775 1.07339 0.43639 0.22922 0.41000 1.13248 0.85923 0.96494 0.87217 1.18176 1.11070 1.10019 0.34905 0.31072 0.42388 1.15952 0.83072 0.83917 0.78036 0.97317 1.08237 0.92519 0.13254 0.25949 0.07877 1.15913 0.83108 0.81931 0.75472 0.95625 1.00434 1.16009 0.13348 0.13562 0.48152 1.15919 0.83098 0.82153 0.75246 0.97477 0.96251 1.15437 0.15388 0.09732 0.44247 1.15916 0.83099 0.81782 0.74617 0.96052 0.97309 1.15852 0.08350 0.08485 0.43479 1.17442 0.81402 0.73152 0.59279 0.87651 0.78770 0.90523 0.05498 0.03244 0.17415 1.17442 0.81403 0.73162 0.58938 0.88329 0.88399 0.80240 0.06902 0.15102 0.03476 1.17432 0.81422 0.72346 0.62981 0.92144 0.89073 0.83702 0.24186 0.16088 0.09234 1.17432 0.81422 0.72388 0.62801 0.92206 0.85034 0.87606 0.24869 0.09587 0.15127 1.17431 0.81411 0.72622 0.63539 0.86139 0.93260 0.86584 0.07370 0.24427 0.12642 1.17429 0.81411 0.72361 0.64969 0.86144 0.89774 0.90429 0.08512 0.15585 0.22670 1.17434 0.81411 0.73003 0.56334 0.75393 0.94057 0.89846 -0.05286 0.11332 0.05487 1.17429 0.81429 0.73485 0.69012 0.80472 0.93132 0.94068 0.10868 0.21517 0.23302 1.17445 0.81432 0.79133 0.13342 0.83296 0.87663 0.79301 0.15145 0.03747 0.15968 1.17429 0.81397 0.76010 0.32666 0.81592 0.93894 0.84995 -0.08587 -0.07470 0.21108 1.17441 0.81429 0.78408 0.14640 0.85276 0.84699 0.81242 0.09862 0.08823 0.16097 1.17430 0.81394 0.76071 0.32754 0.95560 0.80939 0.84123 -0.06280 -0.06789 0.20969 1.17440 0.81412 0.73736 0.55755 0.87996 0.79473 0.90051 0.11562 0.04175 0.03592 1.17436 0.81407 0.75276 0.54289 0.95487 0.90618 0.76235 0.08578 0.08899 0.22758 1.17432 0.81413 0.74671 0.52079 0.91075 0.92478 0.79950 0.09840 0.09505 0.25972 1.17423 0.81434 0.72505 0.69664 0.94118 0.90464 0.86895 0.22425 0.18961 0.14574 1.17423 0.81434 0.72498 0.69692 0.94337 0.90027 0.87125 0.22841 0.18364 0.14769 1.17440 0.81416 0.75238 0.53794 0.90290 0.93788 0.76705 -0.04687 0.13348 0.25545 1.17441 0.81416 0.75382 0.53162 0.93598 0.90362 0.76455 0.11072 -0.01185 0.25081 0.51984 0.25176 0.52001 0.25025 0.51670 0.25229 0.51404 0.26106 0.51463 0.26760 0.51661 0.25273 0.51111 0.27609 0.51322 0.26405 0.51350 0.27208 0.51128 0.27570 0.51558 0.22594 0.51328 0.26016 0.51324 0.25921 0.51230 0.29259 0.46815 0.17211 0.51977 0.27533 0.50624 0.18902 0.51452 0.25397 0.50954 0.27604 0.50631 0.23059 0.50999 0.26667 0.51000 0.26682 0.50955 0.27608 0.50627 0.23021 0.51511 0.25643 0.51551 0.25848 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288564 -0.305114 -0.061295 -0.435538 -0.349473 -0.249416 -0.143789 -0.133935 -0.486068 -0.484715 -0.454255 -0.492838 0.009884 -0.647136 0.235286 0.269659 0.220829 0.238285 -0.051919 -0.309833 -0.344154 -0.684626 -0.685118 -0.228766 -0.227842 0.228402 0.229741 0.231010 0.224900 0.217772 0.230664 0.212800 0.222727 0.214420 0.213019 0.258480 0.226559 0.227555 0.195111 0.359740 0.204902 0.304738 0.231507 0.214423 0.263099 0.223338 0.223177 0.214376 0.263525 0.228454 0.226016 0.00000 5.13574918e-01 -5.67824945e-01 2.41613563e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3054 -1.4433 0.0614 1.9470 -114.1493 -151.5717 -149.9807 -6.0379 -1.9546 -1.6386 24.4179 -13.0044 -11.4135 -6.0379 -1.9546 -1.6386 57.9652 25.7835 -3.8881 55.2973 -11.7600 -3.6603 -10.0589 -1.7650 0.0330 8.8592 -11644.1751 -2643.0151 -667.8890 -15.4808 -33.7575 59.6431 -27.6439 -5.4389 -23.8923 -2432.8446 -2288.7564 -594.8648 -38.4763 -21.0663 -23.8463 0 -1107.6877548 8.112E-9 4.075E-5 18.154127,-9.6684798,-8.4856473,-4.4890422,-1.4532153,-1.2182598 C01 [X(C19H26N4O2)] 0.5135749 -0.5678249 0.0241614 @ -0.000020170 0.000146598 -0.000012616 0.000053999 0.000068177 -0.000082623 0.000009186 0.000053117 0.000019749 -0.000020427 0.000053270 -0.000007843 -0.000075030 0.000130993 -0.000053756 0.000070115 0.000031085 -0.000059222 0.000003833 -0.000063643 -0.000037782 0.000009564 -0.000101234 -0.000039802 -0.000030810 0.000047965 -0.000009860 -0.000045609 0.000034898 0.000052953 0.000023001 0.000015406 -0.000001113 -0.000022311 0.000030028 0.000069764 0.000032864 -0.000002572 0.000016343 0.000033914 -0.000011279 -0.000020995 0.000102961 -0.000189002 0.000051449 -0.000033179 -0.000030026 0.000014564 -0.000017555 -0.000159617 0.000173721 0.000013926 -0.000009864 0.000011527 -0.000021012 0.000067289 0.000002460 0.000010826 0.000000856 -0.000010816 0.000003693 -0.000008499 -0.000004828 -0.000015087 -0.000037269 -0.000031714 -0.000015107 -0.000066821 0.000041965 0.000032009 -0.000034238 -0.000003135 -0.000032696 0.000028290 0.000006199 -0.000013859 0.000012634 0.000002502 -0.000016625 0.000021402 0.000001785 0.000019214 -0.000018608 0.000001906 -0.000003719 -0.000008344 0.000000139 -0.000010998 -0.000007527 -0.000014645 0.000013797 -0.000007601 -0.000010162 -0.000015464 -0.000004359 0.000004643 -0.000013139 -0.000022508 -0.000000427 0.000006655 -0.000008122 -0.000022584 -0.000012604 0.000017301 -0.000023421 0.000041170 -0.000024180 -0.000016635 -0.000002396 0.000015405 -0.000003465 -0.000005180 0.000005327 0.000011963 -0.000001664 -0.000006796 -0.000009090 -0.000020419 0.000001549 -0.000032978 0.000000795 -0.000005969 0.000005634 -0.000007745 -0.000010797 0.000002964 -0.000017703 -0.000000771 0.000001475 -0.000004418 0.000020779 0.000010737 0.000008652 0.000011757 0.000001196 -0.000002168 -0.000007554 0.000005976 -0.000005185 -0.000005773 -0.000004724 0.000004733 0.000027567 -0.000008851 0.000017034 0.000015964 0.000002112 -0.000004251 -0.000001956 0.000004622 -0.000005412 -0.000002725 0.000004740 316.2288999999998 AuxInfo=1/0/N:22,23,14,25,24,21,20,9,10,11,12,19,13,7,8,18,16,15,17,4,3,6,5,1,2/E:(1,2)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:51O1O1NNNNCCCCCCCCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s7;s8;s4s11s12;s3;s1s4s5;s5;s2s5s6;s6s16;s6;s16;s18;s19;s19;s20;s21s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s4;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000131725 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:22,23,14,25,24,21,20,9,10,11,12,19,13,7,8,18,16,15,17,4,3,6,5,1,2/E:(1,2)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:51O1O1NNNNCCCCCCCCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s7;s8;s4s11s12;s3;s1s4s5;s5;s2s5s6;s6s16;s6;s16;s18;s19;s19;s20;s21s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s4;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1666.inp" -scrdir="/scratch/" chk=000131725-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 000131725 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000058 0.068773 0.024208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.176630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2224.9424502620 302 704 302 92 92 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 C19H26N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:22,23,14,25,24,21,20,9,10,11,12,19,13,7,8,18,16,15,17,4,3,6,5,1,2/E:(1,2)(8,9)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:51O1O1NNNNCCCCCCCCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s7;s8s9;s7;s8;s4s11s12;s3;s1s4s5;s5;s2s5s6;s6s16;s6;s16;s18;s19;s19;s20;s21s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s4;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4462956 0.1035663 0.0892362 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= 20503 NPrTT= 103888 LenC2= 16811 LenP2D= 51471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.97D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1107.10497813403 -1106.70922918502 0.395748949012 -1107.44744225174 -0.738213066724 -1107.64579762477 -0.198355373028 -1107.67082752752 -0.025029902748 -1107.68608589562 -0.015258368097 -1107.68725257916 -0.001166683543 -1107.68740795073 -0.000155371572 -1107.68743519142 -0.000027240684 -1107.68773270967 -0.000297518249 -1107.68773856849 -0.000005858823 -1107.68773553374 0.000003034754 -1107.68774054717 -0.000005013431 -1107.68774067068 -0.000000123509 -1107.68774067760 -0.000000006927 -1107.68774067788 -0.000000000279 -1107.68774067785 0.000000000028 -1107.68774067788 -0.000000000022 -1107.68774068 18 1.102201410558e+03 -7.029320876426e+03 2.594489274929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 402652368 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= 680000000 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= 1.93D-14 1.00D-09 XBig12= 4.46D+02 1.09D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.05D+02 2.71D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 4.15D-01 5.76D-02. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.30D-04 1.09D-03. 89 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 3.27D-08 1.57D-05. 10 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.27D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.93D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 713 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.002 -20.367 252.903 2.792 -1.793 154.670 475.365 -50.284 506.486 9.497 -3.708 249.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9306.800S 2017-07-16T04:59:25.000+02:00 -18.75452 -18.73383 -14.06515 -14.06011 -14.01475 -13.97935 -10.03934 -10.03147 -9.96199 -9.95755 -9.95502 -9.93213 -9.92080 -9.91872 -9.91771 -9.91078 -9.90786 -9.90631 -9.90574 -9.89214 -9.89209 -9.88926 -9.88879 -9.88753 -9.88328 -0.99289 -0.95662 -0.91706 -0.85953 -0.84950 -0.83639 -0.77714 -0.73220 -0.71705 -0.68724 -0.68162 -0.67638 -0.67175 -0.62871 -0.62800 -0.60829 -0.57595 -0.57392 -0.56624 -0.55337 -0.53615 -0.52265 -0.50899 -0.49817 -0.48237 -0.46512 -0.45473 -0.44557 -0.44050 -0.42509 -0.41529 -0.41298 -0.40175 -0.39747 -0.39478 -0.39271 -0.38518 -0.38358 -0.37272 -0.36633 -0.35971 -0.35457 -0.35227 -0.34797 -0.34676 -0.34438 -0.34310 -0.33243 -0.33234 -0.32783 -0.31703 -0.31377 -0.31188 -0.30935 -0.29247 -0.28657 -0.28165 -0.27218 -0.27065 -0.26803 -0.26552 -0.23738 -0.21915 -0.21711 -0.20640 -0.19342 -0.16060 -0.04797 -0.04009 -0.01740 0.03027 0.06597 0.07157 0.07650 0.09100 0.09165 0.09659 0.10083 0.10178 0.10280 0.11073 0.11304 0.11693 0.11755 0.12259 0.12678 0.12812 0.13319 0.13830 0.13909 0.14499 0.14897 0.15149 0.15665 0.16241 0.16643 0.17051 0.17088 0.17223 0.17444 0.17761 0.18093 0.18145 0.18495 0.18965 0.19624 0.20834 0.20915 0.21059 0.21621 0.21820 0.22345 0.22398 0.23334 0.23778 0.24545 0.24706 0.25438 0.26205 0.26832 0.27061 0.27384 0.27977 0.28249 0.28624 0.28941 0.29686 0.30310 0.30384 0.31023 0.31538 0.32029 0.32545 0.32917 0.33156 0.34705 0.34759 0.34835 0.34997 0.35333 0.35787 0.36024 0.36397 0.37346 0.37430 0.38100 0.38365 0.38574 0.40104 0.40404 0.41146 0.41233 0.42324 0.42406 0.43336 0.43547 0.44036 0.44767 0.45157 0.45514 0.46511 0.46922 0.47490 0.48464 0.48573 0.49499 0.50472 0.51296 0.51562 0.53051 0.53595 0.54344 0.55845 0.56226 0.57276 0.59881 0.59968 0.60663 0.61122 0.62595 0.63939 0.64674 0.66389 0.67944 0.69979 0.71416 0.72057 0.73634 0.74587 0.75500 0.78352 0.79340 0.81851 0.83463 0.83924 0.86245 0.86651 0.87471 0.89231 0.90461 0.91577 0.92859 0.93637 0.94538 0.94945 0.95441 0.95527 0.96901 0.97860 0.98839 0.99523 1.01005 1.03024 1.03139 1.04325 1.05001 1.06050 1.06896 1.08478 1.09117 1.09945 1.10549 1.10669 1.11342 1.13587 1.14121 1.14814 1.17241 1.17918 1.19393 1.19504 1.21391 1.22065 1.22220 1.24654 1.25008 1.26521 1.27631 1.29935 1.30379 1.34119 1.38442 1.40655 1.43271 1.46639 1.47398 1.52668 1.53589 1.54903 1.63066 1.69528 1.74080 22.29043 22.40866 22.42701 22.47920 22.50846 22.55389 22.58326 22.59024 22.59427 22.60410 22.61772 22.63125 22.63364 22.66962 22.67914 22.68625 22.69615 22.69874 22.77321 31.49018 31.53634 31.55607 31.56519 41.55454 41.57392 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288537 -0.305141 -0.061258 -0.435543 -0.349497 -0.249374 -0.143785 -0.133992 -0.485955 -0.484736 -0.454247 -0.492872 0.009920 -0.647167 0.235231 0.269647 0.220876 0.238269 -0.051949 -0.309836 -0.344135 -0.684637 -0.685112 -0.228768 -0.227834 0.228401 0.229757 0.230977 0.224875 0.217771 0.230672 0.212797 0.222712 0.214432 0.213038 0.258471 0.226560 0.227558 0.195107 0.359736 0.204901 0.304743 0.231508 0.214426 0.263097 0.223347 0.223172 0.214378 0.263527 0.228457 0.226015 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 O O N N N N C C C C C C C C C C C C C C C C C C C -0.288537 -0.305141 -0.061258 -0.075807 -0.349497 -0.249374 0.084616 0.095765 -0.030104 -0.036293 -0.018737 -0.065401 0.268391 0.002057 0.235231 0.269647 0.220876 0.238269 0.152952 -0.005093 -0.112627 0.016233 0.015965 -0.000312 -0.001818 0.00000 5.19345342e-01 5.61988537e-01 -3.57234782e-02 3.06001957e+02 -2.03673037e+01 2.52903372e+02 2.79207748e+00 -1.79269616e+00 1.54669575e+02 -3.4414 -1.2739 0.0003 0.0005 0.0009 6.4002 24.5331 32.7895 42.2163 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 22.7829 32.4508 41.9805 46.3795 69.2084 78.8694 107.3549 115.0586 147.7667 160.5492 184.6540 187.0482 204.8156 207.4402 210.0761 232.7151 246.7746 252.6731 279.5195 284.1997 323.1078 344.6318 361.8511 375.9517 380.3967 391.8932 428.6646 438.3710 449.2564 452.2654 463.4215 503.5937 514.6426 544.4217 576.2651 597.9577 650.2656 687.7736 694.1665 702.8000 717.4579 739.8144 746.7633 747.6179 755.1626 776.0892 782.6877 787.2944 819.6414 827.1416 857.6873 859.1243 864.1740 878.3989 912.8100 924.1184 940.7877 945.6671 960.9527 964.3682 976.3476 979.3147 979.6860 982.5009 1020.9094 1029.0794 1041.3863 1066.1209 1079.5228 1096.0440 1108.7787 1114.1056 1118.7978 1129.8969 1144.6303 1151.2646 1155.3082 1161.4478 1168.7555 1184.2746 1193.5600 1198.8410 1209.1682 1226.1402 1227.4544 1244.6867 1260.5180 1273.7399 1294.5177 1295.6727 1297.5823 1306.8037 1311.5673 1315.2453 1320.5036 1339.2962 1342.1352 1351.5307 1373.6009 1379.6657 1383.3382 1398.3379 1416.0716 1428.8150 1446.5165 1458.7873 1459.4449 1464.4936 1464.8834 1468.0842 1473.0221 1476.8742 1478.8123 1484.3421 1489.8380 1495.8603 1527.2084 1598.1384 1620.7829 1624.4619 1672.8385 2883.7693 2987.1863 2991.1568 2993.7523 2996.7383 3002.4942 3014.6406 3018.0723 3022.5284 3024.3749 3036.3705 3046.3394 3051.4169 3055.9681 3064.6599 3077.2406 3079.8187 3086.5316 3091.2829 3103.5439 3109.7724 3136.5883 3152.3816 3168.2163 3207.6593 3313.7918 3.6875 4.3565 4.4732 2.9456 5.8558 4.5494 3.8230 4.4938 4.2046 6.9154 3.4933 1.8551 3.1020 1.1510 1.1058 4.1241 1.7340 1.7149 3.1774 2.2139 4.3127 3.3341 3.6362 2.8111 4.3277 4.7890 3.4103 3.3927 3.4262 4.2315 3.0289 3.3241 6.5596 3.2860 4.0680 3.1612 6.3243 6.8830 9.5587 4.3082 5.1793 4.4262 4.9503 5.0878 1.3522 2.6777 1.7967 1.2370 2.7577 2.8064 2.5019 1.3684 1.5936 3.3026 3.4417 1.1781 1.3631 1.4507 2.2352 4.4937 3.5851 2.4201 2.1468 1.2919 1.9413 1.8851 1.7012 2.2955 2.0883 2.3371 1.7171 1.4531 1.9213 2.2957 2.2854 1.9028 1.4802 2.1623 1.1454 1.9265 2.0528 1.7727 1.6452 1.5151 2.4312 1.5774 1.3896 1.3813 1.5654 1.7782 1.6028 1.4064 1.5102 2.4436 1.4220 5.6184 1.5073 1.4029 1.3840 1.2127 1.2910 1.2309 4.4413 1.1655 1.0885 1.0953 1.0431 2.6222 1.0864 1.0706 1.8887 1.5018 1.0502 1.0522 1.0904 1.0648 1.8275 7.3698 7.8219 8.6741 6.5760 1.0531 1.0595 1.0353 1.0360 1.0602 1.0592 1.0648 1.0841 1.0759 1.0848 1.0868 1.0891 1.1017 1.1035 1.1029 1.1005 1.1046 1.1002 1.0998 1.1012 1.1001 1.0858 1.0916 1.0984 1.0953 1.0822 0.0011 0.0027 0.0046 0.0037 0.0165 0.0167 0.0260 0.0351 0.0541 0.1050 0.0702 0.0382 0.0767 0.0292 0.0288 0.1316 0.0622 0.0645 0.1463 0.1054 0.2653 0.2333 0.2805 0.2341 0.3690 0.4333 0.3692 0.3841 0.4074 0.5100 0.3833 0.4967 1.0236 0.5738 0.7959 0.6659 1.5756 1.9183 2.7138 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