Gaussian 09 GINC-KIMIK2025 CBGUSER 000235457 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2701999999998 0 1 AuxInfo=1/0/N:22,11,12,13,25,19,26,20,23,15,24,16,6,8,18,9,17,7,21,10,14,3,4,5,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s6s8;s1s7;s4;s4;s5;s9;s7;s10;s14;s2s14;s15;s16s19;s2s17;s18;s17;s21;s23;s24s25;s3;s6;s6;s8;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s19;s20;s2;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15690.inp" -scrdir="/scratch/" chk=000235457.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 000235457 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 5 10 31 18 21 45 4 5 7 27 6 11 12 8 13 9 28 29 10 15 9 30 14 16 32 33 34 35 36 37 38 39 40 17 18 19 41 20 42 21 23 22 20 43 44 24 46 47 48 25 49 26 50 26 51 52 1.5166 1.4205 1.0149 1.4145 1.4093 1.0006 1.5595 1.5831 1.5094 1.1145 1.5528 1.5416 1.5354 1.5041 1.5421 1.5029 1.1082 1.1078 1.4296 1.3808 1.3422 1.0872 1.4598 1.3922 1.0935 1.0952 1.0968 1.093 1.0983 1.0958 1.0948 1.0964 1.095 1.4472 1.3932 1.4104 1.0887 1.4061 1.0836 1.4363 1.4052 1.4769 1.3928 1.0864 1.0892 1.4061 1.0991 1.1066 1.1002 1.3869 1.0872 1.3862 1.0842 1.4167 1.0881 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 18 18 21 4 4 4 5 5 7 3 3 3 6 6 11 1 1 1 3 3 8 4 4 4 9 9 28 3 3 10 5 5 9 6 6 8 1 1 7 4 4 4 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 9 9 17 7 7 19 10 10 20 14 14 21 2 2 14 15 15 20 16 16 19 2 2 17 18 18 18 46 46 47 17 17 25 21 21 26 23 23 26 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 31 31 21 45 45 5 7 27 7 27 27 6 11 12 11 12 12 3 8 13 8 13 13 9 28 29 28 29 29 10 15 15 9 30 30 8 14 14 7 16 16 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 23 23 14 22 22 20 43 43 19 44 44 17 24 24 46 47 48 47 48 48 25 49 49 26 50 50 26 51 51 25 52 52 108.248 116.0302 117.207 108.4828 125.8441 125.6711 114.1188 113.0806 107.6948 103.321 108.7593 109.7498 108.736 109.1784 111.3775 108.2057 109.8224 109.4584 104.4897 107.8934 110.3171 115.7297 109.7206 108.5741 111.2618 109.6237 110.2121 110.6406 109.3733 105.5775 109.9882 130.1732 119.8383 122.9288 115.1584 121.9074 120.8591 116.9608 122.174 110.7358 127.7337 121.4669 112.2218 111.1153 111.2039 107.5119 107.5439 106.997 111.8111 110.8951 111.5666 107.8358 107.875 106.6258 111.9014 110.6757 111.8809 106.5667 107.8367 107.7322 126.0834 126.4068 107.507 119.0248 120.8517 120.1232 117.6719 121.5597 120.765 107.2033 133.9315 118.861 109.2587 120.5514 130.1861 120.702 119.2334 120.0646 121.2944 118.8985 119.8068 107.5481 130.2338 122.2179 112.6015 110.8143 111.9281 106.6616 107.9045 106.6026 118.8376 119.8986 121.2635 117.1362 121.1288 121.735 121.4621 119.9279 118.6099 121.4837 119.8043 118.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 31 31 31 5 5 31 31 21 21 45 45 18 18 45 45 5 5 5 7 7 7 27 27 27 4 4 4 7 7 7 27 27 27 4 4 5 5 27 27 3 3 3 11 11 11 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 6 6 6 11 11 11 1 1 3 3 13 13 1 1 1 3 3 3 8 8 8 4 4 28 28 29 29 3 3 15 15 3 3 10 10 5 5 30 30 6 6 8 8 1 1 7 7 9 9 18 18 9 9 17 17 7 7 41 41 10 10 42 42 14 14 23 23 14 14 21 21 2 2 2 14 14 14 15 15 43 43 2 2 17 17 17 17 49 49 21 21 50 50 23 23 51 51 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 10 10 10 10 18 18 18 18 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 15 15 15 15 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 8 13 3 8 13 7 16 7 16 14 22 14 22 17 24 17 24 6 11 12 6 11 12 6 11 12 1 8 13 1 8 13 1 8 13 10 15 10 15 10 15 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 30 9 30 9 30 38 39 40 38 39 40 38 39 40 8 14 8 14 8 14 1 16 1 16 19 41 19 41 6 14 6 14 17 18 17 18 20 42 20 42 21 23 21 23 2 22 2 22 20 43 20 43 19 44 19 44 2 24 2 24 25 49 25 49 46 47 48 46 47 48 16 44 16 44 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 18.1489 141.8332 -99.7118 152.3188 -83.9969 34.4581 -13.5659 169.334 -147.1222 35.7778 -0.1075 -179.4748 179.3964 0.029 0.1192 -179.7296 -179.3858 0.7655 45.5177 163.3749 -75.6341 163.2407 -78.902 42.089 -75.3256 42.5316 163.5227 107.4385 -11.0384 -134.2932 -15.7508 -134.2278 102.5175 -132.3123 109.2108 -14.044 -115.3934 64.8168 8.4804 -171.3094 124.339 -55.4508 -58.3088 178.9862 63.1958 -176.7807 60.5143 -55.2761 63.7921 -58.9129 -174.7033 -60.4188 179.1696 60.0959 57.7712 -62.6404 178.2859 177.4276 57.016 -62.0577 172.2919 51.9 -66.7991 51.7768 -68.6151 172.6858 -66.881 172.7271 54.028 -130.9809 49.8549 -14.4005 166.4352 109.4544 -69.7098 -60.6405 -179.3379 60.5053 -175.2321 66.0704 -54.0863 57.3971 -61.3003 178.5429 36.6148 -142.5067 158.7327 -20.3888 -85.3776 95.5008 2.7864 -179.9023 -177.3988 -0.0875 179.9113 -0.2599 0.1391 179.9679 1.1928 -179.7323 -179.6983 -0.6234 -50.9671 128.3393 129.9238 -50.7698 176.6021 -2.7309 -0.2179 -179.5509 179.4366 -1.3521 0.022 179.2332 -179.3606 -0.0737 0.0516 179.3385 0.1187 -179.9044 -179.7114 0.2656 0.4792 -179.7204 179.8178 -0.3819 -0.0869 179.7766 -179.4383 0.4252 -179.5586 0.2278 -0.4189 179.3674 50.2989 169.6728 -71.4746 -128.9193 -9.5454 109.3072 -0.4393 179.7622 179.584 -0.2146 179.6848 -0.2637 -0.1447 179.9068 0.1573 -179.9374 -179.626 0.2793 -0.1318 179.9602 179.8163 -0.0917 0.129 -179.962 -179.7776 0.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18808 LenP2D= 58643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00231 0.00244 0.00268 0.00443 0.00688 0.00973 0.01196 0.01213 0.01382 0.01423 0.01509 0.01540 0.01576 0.01685 0.01730 0.01763 0.01779 0.01783 0.01811 0.02001 0.02038 0.02051 0.02080 0.02088 0.02093 0.02128 0.02140 0.02152 0.02163 0.02179 0.02222 0.03120 0.03265 0.04035 0.04278 0.04619 0.04878 0.05207 0.05354 0.05450 0.05458 0.05511 0.05520 0.05541 0.05600 0.06054 0.06565 0.07050 0.07285 0.07472 0.08088 0.08736 0.09451 0.10210 0.12551 0.13154 0.14205 0.15302 0.15885 0.15963 0.15983 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16026 0.16049 0.16060 0.16088 0.16144 0.16493 0.17016 0.19241 0.21962 0.22020 0.22442 0.22611 0.22786 0.23809 0.24165 0.24352 0.24595 0.24840 0.24982 0.25058 0.26504 0.27680 0.28027 0.28364 0.28578 0.28869 0.30095 0.30242 0.31931 0.32016 0.32236 0.32813 0.32878 0.33019 0.33677 0.33779 0.34072 0.34098 0.34132 0.34235 0.34262 0.34281 0.34363 0.34395 0.34588 0.34755 0.34907 0.34943 0.35041 0.35127 0.35163 0.35242 0.35354 0.35488 0.35552 0.35957 0.36505 0.37205 0.37422 0.39286 0.41470 0.41706 0.41826 0.42366 0.42980 0.43316 0.44425 0.45241 0.45519 0.46081 0.46275 0.46802 0.47566 0.47708 0.48961 0.53848 RFO step: Lambda=-1.91326361D-07. 1 2 0.00117636 0.00000087 0.00000075 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 D160 2.85066 2.65256 1.93111 2.65528 2.64404 1.92381 2.97840 2.98852 2.88869 2.09526 2.94418 2.92981 2.93120 2.86358 2.94601 2.88819 2.09072 2.10144 2.69662 2.65229 2.58080 2.07708 2.79168 2.67045 2.09330 2.09126 2.08657 2.09144 2.08357 2.08728 2.09175 2.08816 2.08970 2.76209 2.66254 2.68718 2.07145 2.67788 2.07118 2.72012 2.68549 2.83891 2.67355 2.06960 2.07216 2.66618 2.09161 2.08362 2.09372 2.66259 2.06817 2.66490 2.07127 2.69352 2.07072 2.07057 1.91206 2.07246 2.11008 1.92200 2.17187 2.18865 1.98886 1.99872 1.85412 1.78576 1.89344 1.94262 1.87616 1.91197 1.96114 1.89021 1.92365 1.89946 1.78537 1.93842 1.90480 2.00720 1.91447 1.90893 1.97272 1.90436 1.89185 1.91611 1.91785 1.85722 1.90285 2.28908 2.09104 2.17591 2.01510 2.09012 2.07798 2.06655 2.13828 1.91794 2.24870 2.11651 1.94588 1.92448 1.94171 1.88192 1.89027 1.87713 1.91909 1.94720 1.93220 1.89284 1.88640 1.88447 1.93383 1.93043 1.92438 1.88122 1.89455 1.89829 2.21592 2.20439 1.86212 2.08809 2.10412 2.09087 2.06193 2.11625 2.10498 1.87590 2.34284 2.06406 1.89792 2.09741 2.28686 2.09346 2.09455 2.09516 2.11496 2.08016 2.08799 1.86679 2.27136 2.14500 1.94241 1.91921 1.96102 1.88891 1.87554 1.87387 2.08182 2.10742 2.09393 2.04994 2.12277 2.11047 2.11594 2.08710 2.08014 2.10954 2.08712 2.08652 0.43826 2.58844 -1.58886 2.96408 -1.16892 0.93696 -0.26320 2.88740 -2.77351 0.37709 0.00543 -3.09353 3.10972 0.01076 0.00045 -3.13270 -3.10339 0.04664 0.89567 2.94592 -1.22375 2.94354 -1.28939 0.82412 -1.18804 0.86221 2.97573 1.73677 -0.36633 -2.52630 -0.43057 -2.53367 1.58954 -2.48513 1.69496 -0.46501 -1.85728 1.26183 0.30348 -2.86059 2.32265 -0.84142 -1.00475 3.14130 1.12563 -3.06911 1.07694 -0.93872 1.13795 -0.99918 -3.01485 -0.95439 -3.04426 1.15775 1.08704 -1.00283 -3.08401 -3.10479 1.08852 -0.99265 3.12313 1.02228 -1.07685 1.03109 -1.06976 3.11429 -1.03938 -3.14023 1.04382 -2.13846 1.07232 -0.12162 3.08916 2.04129 -1.03112 -1.09621 3.10189 1.00160 -3.03910 1.15899 -0.94130 1.02763 -1.05746 3.12544 0.57631 -2.53683 2.70687 -0.40627 -1.53944 1.63061 -0.04078 3.09261 3.12032 -0.02948 -3.09631 0.06067 0.02079 -3.10541 0.01797 3.12989 3.08760 -0.08367 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0.00006 -0.00002 -0.00005 0.00000 0.00001 -0.00039 -0.00092 -0.00102 0.00001 -0.00003 0.00005 0.00014 -0.00001 -0.00008 0.00000 0.00000 -0.00004 -0.00001 -0.00007 0.00021 -0.00008 0.00018 -0.00023 0.00008 -0.00034 -0.00008 0.00004 0.00000 0.00028 -0.00003 0.00009 -0.00023 0.00006 -0.00005 0.00017 0.00017 -0.00016 0.00000 0.00007 0.00007 -0.00010 -0.00004 0.00007 -0.00003 0.00015 -0.00020 0.00004 0.00010 -0.00005 -0.00002 0.00001 -0.00011 0.00006 -0.00006 0.00007 -0.00001 0.00009 -0.00002 -0.00007 0.00009 -0.00007 0.00009 -0.00011 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00017 0.00020 -0.00001 -0.00012 0.00013 0.00001 -0.00007 0.00005 0.00005 0.00005 -0.00011 0.00002 0.00016 -0.00018 -0.00002 0.00017 -0.00016 -0.00003 0.00010 -0.00007 -0.00001 0.00000 0.00010 -0.00004 0.00005 -0.00010 0.00002 -0.00003 0.00001 0.00002 0.00009 -0.00011 -0.00005 0.00002 0.00003 0.00004 -0.00008 0.00005 0.00013 0.00005 0.00013 -0.00354 -0.00362 -0.00354 -0.00043 -0.00001 0.00328 0.00371 -0.00050 -0.00030 0.00030 0.00050 0.00075 0.00046 -0.00006 -0.00035 -0.00051 -0.00065 -0.00085 -0.00042 -0.00056 -0.00076 -0.00054 -0.00068 -0.00088 0.00018 0.00052 0.00012 0.00011 0.00046 0.00006 0.00016 0.00051 0.00011 -0.00056 -0.00042 -0.00040 -0.00025 -0.00042 -0.00027 0.00000 -0.00012 -0.00024 0.00014 0.00002 -0.00011 0.00036 0.00024 0.00011 0.00013 0.00009 0.00005 0.00003 -0.00001 -0.00004 0.00007 0.00002 -0.00001 0.00048 0.00036 0.00041 0.00023 0.00011 0.00017 0.00036 0.00024 0.00030 0.00002 -0.00072 -0.00009 -0.00083 0.00016 -0.00058 0.00006 0.00018 0.00021 0.00001 0.00012 0.00015 -0.00024 -0.00012 -0.00009 0.00052 0.00088 0.00066 0.00102 0.00087 0.00123 0.00056 0.00018 0.00044 0.00005 -0.00029 -0.00026 -0.00013 -0.00010 -0.00048 -0.00085 0.00030 -0.00008 0.00046 0.00061 0.00083 0.00099 -0.00036 -0.00037 0.00010 0.00010 0.00054 -0.00009 0.00041 -0.00022 -0.00009 -0.00031 0.00004 -0.00018 0.00005 0.00009 0.00002 0.00006 -0.00018 -0.00006 -0.00017 -0.00005 -0.00071 -0.00044 -0.00019 0.00008 0.00061 0.00029 -0.00007 -0.00040 -0.00208 -0.00214 -0.00221 -0.00184 -0.00190 -0.00197 0.00011 -0.00002 0.00007 -0.00006 0.00034 0.00016 0.00000 -0.00018 -0.00001 -0.00010 0.00032 0.00022 -0.00008 -0.00016 0.00009 0.00002 0.00009 0.00017 0.00018 0.00026 2.85119 2.65301 1.93126 2.65528 2.64409 1.92380 2.97844 2.98871 2.88863 2.09525 2.94443 2.92994 2.93112 2.86340 2.94590 2.88824 2.09065 2.10141 2.69643 2.65246 2.58081 2.07707 2.79154 2.67049 2.09329 2.09122 2.08658 2.09138 2.08354 2.08729 2.09176 2.08815 2.08968 2.76222 2.66248 2.68706 2.07142 2.67781 2.07117 2.72016 2.68546 2.83897 2.67364 2.06961 2.07215 2.66617 2.09159 2.08365 2.09368 2.66264 2.06815 2.66496 2.07125 2.69347 2.07072 2.07057 1.91167 2.07154 2.10907 1.92201 2.17184 2.18871 1.98900 1.99871 1.85404 1.78576 1.89344 1.94258 1.87615 1.91189 1.96134 1.89013 1.92383 1.89923 1.78546 1.93808 1.90472 2.00723 1.91446 1.90921 1.97269 1.90444 1.89162 1.91618 1.91779 1.85739 1.90302 2.28892 2.09104 2.17599 2.01517 2.09002 2.07794 2.06662 2.13825 1.91809 2.24850 2.11656 1.94598 1.92443 1.94169 1.88193 1.89017 1.87719 1.91903 1.94727 1.93219 1.89293 1.88638 1.88440 1.93392 1.93037 1.92447 1.88112 1.89457 1.89825 2.21593 2.20442 1.86208 2.08806 2.10395 2.09107 2.06192 2.11613 2.10511 1.87590 2.34277 2.06410 1.89797 2.09746 2.28676 2.09348 2.09471 2.09498 2.11495 2.08033 2.08784 1.86676 2.27146 2.14493 1.94240 1.91922 1.96111 1.88886 1.87560 1.87377 2.08184 2.10739 2.09394 2.04995 2.12286 2.11036 2.11589 2.08712 2.08017 2.10957 2.08703 2.08657 0.43839 2.58849 -1.58873 2.96054 -1.17254 0.93342 -0.26363 2.88739 -2.77023 0.38080 0.00493 -3.09383 3.11002 0.01126 0.00121 -3.13224 -3.10345 0.04628 0.89516 2.94527 -1.22461 2.94312 -1.28995 0.82336 -1.18858 0.86154 2.97485 1.73695 -0.36581 -2.52618 -0.43046 -2.53322 1.58960 -2.48496 1.69547 -0.46490 -1.85784 1.26142 0.30309 -2.86084 2.32223 -0.84170 -1.00475 3.14118 1.12539 -3.06897 1.07695 -0.93883 1.13832 -0.99895 -3.01473 -0.95426 -3.04418 1.15780 1.08707 -1.00284 -3.08405 -3.10472 1.08855 -0.99266 3.12361 1.02264 -1.07644 1.03132 -1.06965 3.11446 -1.03901 -3.13999 1.04412 -2.13843 1.07161 -0.12170 3.08834 2.04144 -1.03170 -1.09615 3.10206 1.00181 -3.03910 1.15912 -0.94114 1.02739 -1.05758 3.12535 0.57683 -2.53595 2.70753 -0.40525 -1.53856 1.63184 -0.04022 3.09278 3.12076 -0.02943 -3.09660 0.06041 0.02066 -3.10551 0.01750 3.12904 3.08790 -0.08374 -0.67523 2.41885 2.49624 -0.69288 -3.13649 -0.00311 0.01548 -3.13433 3.11116 -0.06276 0.00955 3.11880 -3.11082 -0.01831 -0.00886 3.08364 0.00111 -3.13478 3.12740 -0.00849 0.00675 3.13562 -3.12668 0.00219 -0.00662 3.12756 -3.12191 0.01227 -3.11951 0.01533 -0.01294 3.12191 0.65650 2.74934 -1.44787 -2.43132 -0.33848 1.74750 -0.01512 3.13925 3.12077 -0.00804 3.12952 -0.00812 -0.00280 -3.14044 0.00483 -3.14005 -3.13007 0.00823 -0.00583 3.14046 3.13183 -0.00506 0.00492 -3.14138 -3.13340 0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.005129 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.764628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 5 10 31 18 21 45 4 5 7 27 6 11 12 8 13 9 28 29 10 15 9 30 14 16 32 33 34 35 36 37 38 39 40 17 18 19 41 20 42 21 23 22 20 43 44 24 46 47 48 25 49 26 50 26 51 52 1.5085 1.4037 1.0219 1.4051 1.3992 1.018 1.5761 1.5815 1.5286 1.1088 1.558 1.5504 1.5511 1.5153 1.559 1.5284 1.1064 1.112 1.427 1.4035 1.3657 1.0991 1.4773 1.4131 1.1077 1.1066 1.1042 1.1067 1.1026 1.1045 1.1069 1.105 1.1058 1.4616 1.409 1.422 1.0962 1.4171 1.096 1.4394 1.4211 1.5023 1.4148 1.0952 1.0965 1.4109 1.1068 1.1026 1.108 1.409 1.0944 1.4102 1.0961 1.4253 1.0958 1.0957 -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 = 0.0001|-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 = 0.0001|-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 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 5 5 10 18 18 21 4 4 4 5 5 7 3 3 3 6 6 11 1 1 1 3 3 8 4 4 4 9 9 28 3 3 10 5 5 9 6 6 8 1 1 7 4 4 4 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 9 9 17 7 7 19 10 10 20 14 14 21 2 2 14 15 15 20 16 16 19 2 2 17 18 18 18 46 46 47 17 17 25 21 21 26 23 23 26 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 31 31 21 45 45 5 7 27 7 27 27 6 11 12 11 12 12 3 8 13 8 13 13 9 28 29 28 29 29 10 15 15 9 30 30 8 14 14 7 16 16 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 23 23 14 22 22 20 43 43 19 44 44 17 24 24 46 47 48 47 48 48 25 49 49 26 50 50 26 51 51 25 52 52 109.5531 118.7434 120.8988 110.1225 124.4391 125.4006 113.9535 114.5182 106.2331 102.3167 108.4864 111.304 107.4959 109.5477 112.3648 108.3009 110.2172 108.8308 102.2943 111.0634 109.137 115.004 109.6909 109.3737 113.0286 109.1117 108.3952 109.7851 109.8845 106.4106 109.0253 131.1548 119.808 124.6707 115.4568 119.7552 119.0596 118.4048 122.5145 109.8901 128.8407 121.2672 111.4908 110.2644 111.2517 107.8261 108.3046 107.5517 109.9559 111.5663 110.7068 108.4515 108.0827 107.972 110.8002 110.6055 110.2591 107.786 108.5495 108.764 126.9629 126.302 106.6914 119.6388 120.5572 119.7982 118.1398 121.2521 120.6064 107.4811 134.2348 118.2618 108.7431 120.1727 131.0277 119.9466 120.009 120.0436 121.1784 119.1842 119.6333 106.9592 130.1395 122.8995 111.2919 109.9628 112.3579 108.2264 107.4607 107.3648 119.2795 120.7461 119.9734 117.4526 121.6258 120.9212 121.2343 119.5821 119.1833 120.8675 119.583 119.549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 31 31 31 5 5 31 31 21 21 45 45 18 18 45 45 5 5 5 7 7 7 27 27 27 4 4 4 7 7 7 27 27 27 4 4 5 5 27 27 3 3 3 11 11 11 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 6 6 6 11 11 11 1 1 3 3 13 13 1 1 1 3 3 3 8 8 8 4 4 28 28 29 29 3 3 15 15 3 3 10 10 5 5 30 30 6 6 8 8 1 1 7 7 9 9 18 18 9 9 17 17 7 7 41 41 10 10 42 42 14 14 23 23 14 14 21 21 2 2 2 14 14 14 15 15 43 43 2 2 17 17 17 17 49 49 21 21 50 50 23 23 51 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 10 10 10 10 18 18 18 18 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 15 15 15 15 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 8 13 3 8 13 7 16 7 16 14 22 14 22 17 24 17 24 6 11 12 6 11 12 6 11 12 1 8 13 1 8 13 1 8 13 10 15 10 15 10 15 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 30 9 30 9 30 38 39 40 38 39 40 38 39 40 8 14 8 14 8 14 1 16 1 16 19 41 19 41 6 14 6 14 17 18 17 18 20 42 20 42 21 23 21 23 2 22 2 22 20 43 20 43 19 44 19 44 2 24 2 24 25 49 25 49 46 47 48 46 47 48 16 44 16 44 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 25.1104 148.3067 -91.035 169.8292 -66.9745 53.6839 -15.0802 165.4359 -158.9104 21.6057 0.311 -177.2461 178.1736 0.6164 0.026 -179.4906 -177.8113 2.672 51.318 168.7888 -70.1158 168.6523 -73.8768 47.2185 -68.0696 49.4012 170.4966 99.5094 -20.9891 -144.7465 -24.6701 -145.1687 91.074 -142.3872 97.1142 -26.6431 -106.4143 72.2976 17.3882 -163.8998 133.078 -48.21 -57.568 179.983 64.4941 -175.8471 61.704 -53.7849 65.1999 -57.249 -172.7379 -54.6827 -174.4234 66.3341 62.2827 -57.4581 -176.7006 -177.8915 62.3678 -56.8747 178.9424 58.5724 -61.699 59.0772 -61.2928 178.4358 -59.5519 -179.9219 59.8067 -122.5245 61.4397 -6.9681 176.9961 116.9571 -59.0788 -62.8082 177.725 57.3874 -174.1279 66.4054 -53.9322 58.8788 -60.588 179.0744 33.0202 -145.3497 155.0924 -23.2775 -88.2032 93.4269 -2.3365 177.1933 178.7812 -1.6891 -177.4054 3.4764 1.1913 -177.927 1.0298 179.3294 176.9066 -4.7938 -38.7138 138.5548 142.976 -39.7554 -179.6869 -0.1572 0.8808 -179.5895 178.2253 -3.5909 0.5232 178.7069 -178.232 -1.0318 -0.5102 176.69 0.0606 -179.6151 179.1856 -0.4901 0.3973 179.6611 -179.1356 0.1283 -0.3388 179.2211 -178.8614 0.6985 -178.7701 0.8622 -0.737 178.8953 37.7342 157.6486 -82.8302 -139.1988 -19.2844 100.2368 -0.8726 179.8668 178.803 -0.4576 179.2887 -0.4745 -0.1607 -179.9239 0.2771 -179.9058 -179.3581 0.4591 -0.3294 179.9445 179.4355 -0.2906 0.2766 -179.9973 -179.5413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 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0.12323 -0.10363 -0.02421 0.01934 0.08100 0.05324 0.03603 0.17759 -0.09149 0.42281 -0.07450 0.10683 -0.07840 -0.94715 -0.48346 -0.00365 0.07498 -0.26878 0.08283 -0.03299 0.00305 -0.01434 -0.14162 0.01202 -0.19250 0.16653 -0.18038 0.05878 -0.47053 0.12685 -0.02457 -0.68640 -0.02282 0.32495 0.17066 0.02723 0.01424 0.01414 -0.00845 -0.00629 -0.00429 0.00381 0.00465 0.00930 0.00093 0.00444 -0.00455 0.00078 -0.00092 0.00062 0.00045 -0.00009 -0.00004 0.00014 -0.00014 0.00006 0.00238 0.00759 -0.00786 -0.00131 -0.00574 0.00160 -0.00029 0.00138 0.00000 0.00004 0.00088 0.00020 0.00000 0.00009 0.00004 0.00009 0.00183 0.00061 -0.00068 -0.00001 0.00002 0.00159 -0.00047 0.00004 0.00000 0.00052 0.00191 0.00007 0.00001 0.00006 0.00012 -0.00006 0.00003 -0.00654 -0.00033 -0.00321 -0.00606 0.00105 0.00009 -0.00078 -0.00070 -0.00550 -0.00648 0.00749 -0.00046 0.00144 -0.00127 0.00182 0.00220 -0.00179 0.00066 0.00122 -0.00125 0.00295 0.00093 0.00720 -0.03803 -0.00465 -0.00553 0.00732 -0.00810 -0.00463 0.02061 -0.07789 -0.01098 -0.01705 -0.02551 0.01806 0.00833 -0.00558 -0.02950 0.05069 -0.01428 -0.02023 -0.00245 0.00438 0.09885 -0.08853 0.04996 0.04943 -0.02660 0.02294 -0.07559 -0.06781 -0.03859 0.03497 0.04701 -0.07318 -0.02234 0.00488 -0.00459 -0.00747 -0.00036 -0.00626 -0.00411 -0.00662 -0.00093 0.00155 0.00177 -0.00425 -0.00260 0.01562 -0.00666 -0.00304 -0.03234 -0.01868 -0.01695 0.09160 -0.16971 -0.19537 -0.02330 -0.25567 -0.41157 -0.30188 -0.17541 -0.01929 -0.45134 -0.04714 0.16232 -0.44669 0.06385 -0.18672 -0.22037 0.00562 -0.00564 -0.07243 0.00404 0.02000 -0.15910 0.13148 -0.03752 -0.03972 -0.01769 0.21702 -0.01979 -0.08287 0.08849 -0.16806 0.10875 -0.13316 -0.08855 -0.63808 0.51634 0.37653 0.22659 0.03553 0.67408 -0.06397 0.21073 -0.14040 0.17961 0.01040 -0.02950 -0.19190 0.00591 0.46681 -0.21756 -0.26425 -0.33576 -0.36006 -0.46565 0.38417 -0.01285 -0.04042 -0.00354 0.39406 -0.26928 -0.01903 -0.44962 0.02260 0.43480 -0.06965 -0.26922 -0.80048 2.34113 0.24230 0.78264 1.01307 0.54069 0.11620 -0.23842 -0.28925 -0.48073 0.07571 -0.61499 0.17698 -0.40509 0.30820 0.22631 0.31167 -0.00524 0.80252 0.14151 0.01308 0.22690 0.26592 -0.12869 -0.01288 -0.25044 0.33251 0.00138 -0.15863 -0.21334 -0.19891 -0.29065 -0.90758 -0.07128 0.24222 0.81097 0.17586 -0.21144 0.68234 -0.50664 0.98503 -1.43358 -1.39768 -0.16946 1.06142 0.02515 1.69411 -1.48828 1.10371 0.27241 0.25416 -1.12726 -0.12317 -0.43397 0.09595 0.20766 -0.14876 -0.14368 0.32431 -0.46960 -0.69398 -0.10128 0.35902 -0.11379 0.41398 0.40863 -0.42944 0.06631 -0.03807 0.07345 -0.61563 -0.13707 0.38034 -0.00112 0.12279 0.74942 -0.00176 0.01479 -0.20719 0.26088 -0.14663 -0.15763 0.18060 -0.29354 0.09802 0.13554 0.03196 -0.18231 0.05261 -0.12385 -0.59281 0.44738 -1.34205 0.39847 -0.15636 0.15793 2.93697 1.35294 -0.11400 -0.24276 0.69685 -0.05482 0.57169 0.26668 0.29320 0.19514 -0.44247 0.61626 -0.64245 0.65595 -0.21706 1.64211 -0.42799 0.17213 2.55364 0.32274 -0.67464 -0.14301 0.04326 -0.02335 -0.07161 0.04927 0.04767 0.02620 -0.02333 -0.02999 -0.08246 -0.00589 -0.03124 0.00082 0.00416 -0.00294 0.00725 -0.04772 0.00269 0.00681 -0.00009 0.00102 0.00927 -0.02055 -0.05100 0.02344 -0.00237 -0.02362 -0.07967 0.00204 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.0485 -0.6542 1.9935 2.3455 -152.2884 -150.3134 -142.2019 9.4399 -4.0949 -7.0542 -4.0205 -2.0455 6.0660 9.4399 -4.0949 -7.0542 -87.4709 29.2842 51.9790 -36.9955 -45.2707 35.6785 8.7773 12.0096 15.6862 35.5344 -10805.2457 -1265.0020 -1786.7599 16.6861 -178.5797 58.6571 96.9536 -106.0644 127.7218 -2115.0822 -2085.7523 -487.7545 -131.6000 -68.9631 8.1367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:22,11,12,13,25,19,26,20,23,15,24,16,6,8,18,9,17,7,21,10,14,3,4,5,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s6s8;s1s7;s4;s4;s5;s9;s7;s10;s14;s2s14;s15;s16s19;s2s17;s18;s17;s21;s23;s24s25;s3;s6;s6;s8;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s19;s20;s2;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5138613 0.1085093 0.0992465 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= 296 296 296 296 297 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18680 LenP2D= 58121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.27D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1037.74337777063 -1037.89221675939 -0.148838988768 -1038.16428851406 -0.272071754670 -1037.62351354296 0.540774971099 -1038.18029980044 -0.556786257479 -1038.24135659999 -0.061056799549 -1038.24185584266 -0.000499242668 -1038.24191985830 -0.000064015644 -1038.24193868201 -0.000018823711 -1038.24203292810 -0.000094246090 -1038.24205593055 -0.000023002443 -1038.24205169685 0.000004233700 -1038.24205658190 -0.000004885047 -1038.24205673208 -0.000000150181 -1038.24205673392 -0.000000001844 -1038.24205673433 -0.000000000406 -1038.24205673439 -0.000000000062 -1038.24205673 17 1.033744807793e+03 -6.986391898081e+03 2.627059117211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -4.12504436e-01 -2.57399295e-01 7.84311242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008990778 0.002134990 -0.017343192 0.011079795 0.020386927 -0.016991501 -0.003707821 0.002873906 0.000976082 -0.004616423 0.003854287 -0.008395700 0.002780431 -0.000851654 0.005836032 0.003065640 0.001375592 -0.007602853 -0.005989351 0.004916308 0.018301476 0.012876779 0.003224899 0.002252414 -0.014604430 -0.003804974 -0.004017630 -0.017972878 0.003409798 -0.003454260 0.003058493 -0.003370763 0.000047413 0.002895951 -0.002776845 0.006978458 0.000771083 0.003686635 -0.000612559 -0.004800706 0.000406371 0.002735958 0.007707546 -0.000792642 -0.007760514 0.004217241 -0.002477812 0.002791782 -0.002207101 -0.010835455 0.006333287 -0.012036748 -0.001183946 0.000230775 0.004879304 -0.000887444 -0.013162390 0.007825655 -0.002990818 0.009554057 0.002001321 -0.006351370 0.005850626 0.014300243 -0.005186895 0.005113346 0.011257233 0.001951237 -0.000086504 0.006260168 -0.010323704 0.010723735 -0.010650016 0.005831584 -0.006704352 -0.008033951 0.009921192 -0.010571385 -0.003069675 -0.002970719 0.001344384 0.001095638 -0.000010502 0.001562696 0.002868255 0.002627717 -0.002641082 -0.004243070 0.000423715 0.005865641 -0.001020439 0.001622800 0.009284629 -0.002096561 0.008729726 -0.001470119 -0.004705973 -0.004835790 -0.003266286 0.003015268 -0.001897136 -0.001449623 -0.006138095 -0.003522609 -0.005086936 -0.001290179 -0.000975290 0.003613571 0.004864359 -0.001032219 -0.002239224 -0.002294240 -0.000250716 0.008057210 -0.003802832 0.001864470 -0.004194519 0.007847071 0.001052083 -0.001406975 0.001946882 0.002160394 -0.003367292 0.001034802 -0.001575448 0.008022325 0.005211843 -0.001364370 -0.003495252 0.004643857 -0.001500166 0.001225929 -0.007107559 -0.010794873 0.008512487 -0.002848823 -0.005083211 0.000138624 -0.002962273 0.001022861 -0.000304711 -0.000811280 -0.000102032 0.005369368 0.002875232 0.003682775 -0.002865793 -0.006659863 -0.003787465 0.002669337 -0.001004800 0.003828992 -0.003678009 -0.004695783 0.000547608 -0.001222982 0.020386927 0.006210264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.25448351929 -1038.25451268648 -0.000029167188 -1038.25451248507 0.000000201407 -1038.25451276766 -0.000000282590 -1038.25451278228 -0.000000014616 -1038.25451278499 -0.000000002715 -1038.25451278512 -0.000000000128 -1038.25451278520 -0.000000000081 -1038.25451279 8 1.032746523967e+03 -6.938587443400e+03 2.603721795477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.039552 -13.998058 -9.944623 -9.941764 -9.933716 -9.928059 -9.907677 -9.906200 -9.903969 -9.902349 -9.902274 -9.899852 -9.896505 -9.896158 -9.895361 -9.892699 -9.892279 -9.892216 -9.891324 -9.889296 -9.888138 -9.886507 -9.883956 -9.882739 -9.874363 -9.862470 -0.896159 -0.859961 -0.762651 -0.757875 -0.751300 -0.726006 -0.698051 -0.688962 -0.684508 -0.662401 -0.654494 -0.646506 -0.619880 -0.608139 -0.603580 -0.601375 -0.563142 -0.546601 -0.540393 -0.526419 -0.521424 -0.506346 -0.485726 -0.477331 -0.458722 -0.447489 -0.436191 -0.425344 -0.411651 -0.406705 -0.404601 -0.402730 -0.393570 -0.382967 -0.381737 -0.377757 -0.374274 -0.370831 -0.365980 -0.356818 -0.351840 -0.351694 -0.347480 -0.344261 -0.339034 -0.333621 -0.325428 -0.316628 -0.313293 -0.312172 -0.306618 -0.301906 -0.295554 -0.293814 -0.289316 -0.286485 -0.274383 -0.266193 -0.257190 -0.248610 -0.244561 -0.212323 -0.206914 -0.194447 -0.167825 -0.154565 -0.042343 -0.025297 -0.022442 -0.007519 -0.006454 0.045357 0.056330 0.065769 0.080710 0.086107 0.093026 0.105179 0.107162 0.109866 0.115763 0.120558 0.124271 0.126885 0.129793 0.131482 0.135284 0.136610 0.138938 0.145758 0.147875 0.150043 0.151760 0.155671 0.158871 0.162336 0.166850 0.168370 0.172706 0.179243 0.182080 0.188065 0.192609 0.198612 0.207078 0.209278 0.210526 0.213013 0.218705 0.223437 0.228792 0.231423 0.232914 0.241090 0.242648 0.245534 0.252655 0.256307 0.262159 0.266183 0.269945 0.272321 0.276386 0.283677 0.287967 0.292781 0.298092 0.303826 0.309941 0.314624 0.316963 0.324407 0.326763 0.334274 0.338122 0.341463 0.348634 0.356406 0.362143 0.366287 0.370901 0.371268 0.375320 0.378032 0.382401 0.384483 0.385866 0.388304 0.393817 0.401352 0.406924 0.409318 0.414318 0.418754 0.421865 0.428678 0.430123 0.434638 0.438863 0.445625 0.445976 0.459392 0.462983 0.469324 0.473841 0.487830 0.496837 0.504636 0.507881 0.512534 0.517255 0.525382 0.526296 0.535098 0.550321 0.553344 0.561221 0.567232 0.576187 0.579666 0.585428 0.597877 0.605049 0.608313 0.617606 0.627937 0.632170 0.640995 0.644858 0.650030 0.655824 0.670658 0.685407 0.690420 0.712304 0.716685 0.719735 0.743752 0.757015 0.763304 0.772724 0.820472 0.825041 0.838270 0.845058 0.852206 0.873108 0.883217 0.904468 0.916339 0.921563 0.929605 0.938097 0.948628 0.953610 0.959503 0.966657 0.979389 0.990787 1.002758 1.009883 1.023273 1.032073 1.042600 1.066882 1.072798 1.091338 1.098073 1.106511 1.115190 1.117428 1.126665 1.138250 1.148762 1.156155 1.157871 1.166760 1.178619 1.182632 1.187378 1.198697 1.211122 1.227573 1.228424 1.241177 1.279448 1.290699 1.297277 1.309311 1.318108 1.355586 1.370706 1.410278 1.445591 1.467462 1.482659 1.489829 1.508133 1.578316 1.608176 22.327488 22.391038 22.495013 22.546959 22.570222 22.578410 22.587896 22.599256 22.608123 22.617801 22.653699 22.662626 22.672133 22.680354 22.689757 22.692691 22.698902 22.715032 22.738166 22.750995 22.770399 22.797839 22.810269 22.820252 31.513879 31.582070 22.044778 22.045756 15.959609 15.955960 15.953675 15.954044 15.959754 15.954333 15.955656 15.956370 15.955194 15.952521 15.956534 15.952905 15.954703 15.956388 15.952870 15.956117 15.955050 15.955084 15.955439 15.953060 15.956218 15.955713 15.955820 15.955738 1.814058 1.695691 1.472701 1.495539 1.526359 1.545015 1.513833 1.525481 1.536872 1.609581 1.623693 1.650151 1.553600 1.386213 1.463700 1.368826 1.443276 1.541708 1.444744 1.548526 1.523382 1.544836 1.346277 1.299619 1.292023 1.263856 1.354801 1.298648 1.151564 1.298765 1.126312 1.337553 1.024909 1.190246 1.200813 1.259216 1.112339 1.329080 1.312696 1.178522 1.083009 1.178837 1.193273 1.401984 1.146168 1.205149 1.150376 1.283804 1.199558 1.083246 1.422995 1.314795 1.264627 1.364243 1.361588 1.185982 1.292060 1.391402 1.455974 1.243716 1.271078 1.225424 1.186187 1.307045 1.373432 1.562996 1.485373 1.409484 1.445015 1.530455 1.574647 1.556952 1.343590 1.138361 1.170672 1.153418 1.196443 1.381891 1.265767 1.199103 1.336780 1.212230 1.403057 1.272049 1.299169 1.314643 1.325857 1.156711 1.222264 1.034661 1.127994 1.254261 1.195505 1.163846 1.190565 1.202068 1.285250 1.117928 1.141532 1.383383 1.134269 1.225332 1.349854 1.311686 1.348516 1.603817 1.344983 1.343421 1.220141 1.390128 1.322067 1.418201 1.528985 1.583873 1.444822 1.337918 1.256470 1.595988 1.420878 1.391869 1.610032 1.401525 1.354056 1.296239 1.328718 1.618236 1.710618 1.420009 1.784413 1.557926 1.486197 1.981041 1.680265 1.698336 1.497078 1.795996 1.573766 1.574124 1.508632 1.840029 2.042640 1.686294 1.892118 1.642022 1.741950 2.144338 1.664703 1.920358 1.606193 2.174849 1.843384 1.788169 2.068922 2.079591 1.662491 1.879579 2.314516 2.040552 2.180617 2.119917 2.114638 2.278133 2.098399 2.108882 1.996599 1.958818 2.291949 1.810254 2.190428 2.009051 2.085031 2.079915 1.961939 2.154950 1.875325 1.990068 1.952446 1.901463 2.183031 1.945805 2.212308 2.169566 2.277570 1.861934 2.078687 2.459626 2.887792 2.207803 2.700020 1.892386 2.497827 2.062937 2.255995 2.309472 2.636430 2.469322 2.570875 2.349266 2.487706 2.109538 2.408533 2.737895 2.864311 2.597424 2.686981 2.537881 2.644096 2.821844 2.718435 2.779466 2.732536 2.885436 2.710193 2.837005 2.986502 2.936877 2.955669 2.928235 3.012652 2.839185 2.871270 2.924886 2.950132 2.862677 2.821403 2.683401 2.734559 2.782787 2.699943 2.834571 2.808668 2.840745 2.739493 2.638154 2.785989 2.620334 2.812092 2.644422 2.770085 2.711130 2.852782 2.807315 2.830251 2.722078 2.759360 2.854423 2.932692 2.810292 2.727877 2.887368 2.833739 2.832705 3.115055 3.060744 3.099455 3.677882 2.948206 3.256030 3.283097 4.031318 57.409438 57.407770 57.411884 57.413889 57.407804 57.411075 57.405945 57.406062 57.403454 57.402873 57.392152 57.395648 57.395045 57.403732 57.397731 57.399246 57.401344 57.399268 57.394312 57.393560 57.395108 57.394423 57.386462 57.386043 80.072165 80.070558 1.032746523967D+03 PT10716.300S 2017-12-17T11:25:42.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15929 0.83090 0.82573 0.81298 0.96731 1.14617 0.95244 0.17938 0.41063 0.13017 1.15912 0.83114 0.82340 0.73932 0.97951 1.06857 1.07713 0.15199 0.30427 0.32917 1.17430 0.81383 0.71497 0.69275 0.86504 0.90265 0.86441 0.06286 0.15748 0.06843 1.17437 0.81389 0.72542 0.49617 0.84769 0.86157 0.86024 0.01048 -0.09106 -0.04993 1.17442 0.81380 0.73007 0.57904 0.85989 0.85716 0.82695 -0.01037 -0.02769 0.01465 1.17425 0.81398 0.71856 0.72536 0.88410 0.91708 0.88301 0.12973 0.25408 0.15311 1.17430 0.81381 0.75081 0.37437 0.89997 0.81247 0.90845 -0.06779 0.17245 -0.13449 1.17433 0.81383 0.74206 0.55772 0.88745 0.80314 0.93774 0.09846 0.23649 0.19774 1.17431 0.81373 0.75041 0.40020 0.90426 0.79398 0.91657 -0.10087 0.17886 -0.22769 1.17440 0.81382 0.76632 0.33807 0.86650 0.80932 0.90291 -0.06235 0.16067 0.06041 1.17422 0.81416 0.72449 0.71776 0.92507 0.92220 0.87563 0.24353 0.24220 0.16104 1.17419 0.81418 0.72146 0.72702 0.93059 0.86933 0.93215 0.22540 0.15300 0.24038 1.17424 0.81417 0.72856 0.69308 0.93207 0.86621 0.92237 0.24894 0.14043 0.25842 1.17420 0.81378 0.73915 0.46992 0.91136 0.87535 0.87059 -0.12743 0.09282 0.11968 1.17433 0.81400 0.74899 0.53981 0.91063 0.78964 0.94002 0.04572 0.22829 0.20800 1.17427 0.81410 0.74347 0.53115 0.90335 0.81928 0.93554 0.07593 0.24201 0.17359 1.17428 0.81377 0.74842 0.45530 0.89726 0.87252 0.86793 -0.09741 0.04987 0.09369 1.17437 0.81393 0.75569 0.34986 0.79324 0.89079 0.88038 -0.04730 0.09083 0.12186 1.17434 0.81415 0.74873 0.51684 0.91023 0.80333 0.92089 0.12019 0.24002 0.04153 1.17439 0.81413 0.75526 0.51948 0.91569 0.78141 0.92060 0.12945 0.23051 -0.02895 1.17432 0.81390 0.75840 0.31051 0.95225 0.82313 0.81868 -0.08981 0.11445 0.11911 1.17412 0.81430 0.72032 0.71745 0.93289 0.91575 0.91403 0.23426 0.19801 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-0.07872 0.00181 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15920 0.83101 0.81741 0.79891 0.97393 1.14843 0.96537 0.18415 0.40330 0.14444 1.15912 0.83112 0.82446 0.73983 0.98431 1.09235 1.04657 0.15533 0.35355 0.27670 1.17433 0.81386 0.71462 0.69700 0.85764 0.90395 0.85788 0.06164 0.17314 0.05336 1.17441 0.81388 0.72320 0.51995 0.84126 0.85619 0.85434 0.00695 -0.07023 -0.04252 1.17444 0.81381 0.72870 0.58889 0.85605 0.83163 0.84641 -0.00670 -0.03446 0.01975 1.17427 0.81400 0.71804 0.73170 0.88304 0.91517 0.87402 0.12376 0.22933 0.16062 1.17432 0.81386 0.74711 0.40358 0.89479 0.81632 0.89700 -0.08148 0.15978 -0.10445 1.17435 0.81387 0.73861 0.58276 0.88894 0.79831 0.92515 0.09123 0.25934 0.18056 1.17439 0.81376 0.74988 0.43750 0.89739 0.77457 0.90756 -0.09527 0.18819 -0.21897 1.17439 0.81386 0.76538 0.33313 0.86857 0.81617 0.89281 -0.08476 0.14604 0.06596 1.17426 0.81420 0.72292 0.72676 0.92286 0.91290 0.86872 0.24792 0.23463 0.16088 1.17423 0.81422 0.72117 0.72594 0.92416 0.85861 0.92983 0.22551 0.15399 0.22984 1.17428 0.81419 0.72665 0.70021 0.92723 0.86412 0.90821 0.23983 0.15058 0.23721 1.17424 0.81384 0.73665 0.49996 0.90198 0.86547 0.86996 -0.12208 0.13509 0.05299 1.17438 0.81402 0.74863 0.56554 0.90767 0.79424 0.91502 0.04637 0.23937 0.22151 1.17430 0.81414 0.74161 0.54198 0.89354 0.83002 0.91534 0.06967 0.25369 0.17314 1.17430 0.81380 0.74675 0.47847 0.89017 0.84959 0.88308 -0.09941 0.09981 0.04482 1.17439 0.81396 0.75481 0.36745 0.79203 0.86591 0.89388 -0.03041 0.11662 0.07418 1.17437 0.81419 0.74796 0.52667 0.90839 0.80753 0.89936 0.11179 0.21988 0.07011 1.17443 0.81415 0.75520 0.53176 0.91604 0.78537 0.89586 0.11960 0.22137 -0.00555 1.17432 0.81392 0.75852 0.31199 0.95230 0.82907 0.81515 -0.09360 0.14474 0.08376 1.17416 0.81431 0.72086 0.72242 0.93353 0.90848 0.90191 0.23864 0.19804 0.20044 1.17436 0.81401 0.74931 0.56001 0.93072 0.82635 0.86127 0.08921 0.20025 0.15928 1.17433 0.81414 0.74437 0.53949 0.90921 0.84590 0.87731 0.11751 0.20340 0.14947 1.17439 0.81414 0.74971 0.53556 0.90365 0.83198 0.87369 -0.01375 0.21017 0.19926 1.17441 0.81417 0.75276 0.53373 0.92738 0.81926 0.85661 0.11255 0.14141 0.08892 0.51489 0.25601 0.51267 0.25395 0.51150 0.28936 0.51796 0.25058 0.50010 0.24039 0.51177 0.28503 0.51062 0.27433 0.51272 0.24442 0.51159 0.28804 0.51148 0.24292 0.51027 0.25793 0.51125 0.28346 0.50982 0.26189 0.50932 0.25026 0.51777 0.24665 0.51541 0.25975 0.51653 0.26370 0.51673 0.26622 0.49438 0.20532 0.50886 0.26886 0.50601 0.21800 0.50726 0.25715 0.51805 0.24985 0.51523 0.25812 0.51652 0.26437 0.51630 0.26323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426150 -0.463341 -0.307420 0.322562 0.181485 -0.623954 0.279160 -0.453114 0.370997 0.208454 -0.786048 -0.757515 -0.742502 0.071893 -0.426745 -0.407445 0.118622 0.177195 -0.280253 -0.208214 0.209832 -0.812796 -0.364773 -0.375121 -0.278799 -0.221174 0.229106 0.233384 0.199133 0.231453 0.259507 0.203194 0.215045 0.242861 0.200375 0.245599 0.231798 0.205283 0.228289 0.240422 0.235576 0.224839 0.219771 0.217048 0.300293 0.222277 0.275994 0.235583 0.232096 0.226657 0.219104 0.220477 0.00000 -7.23514240e-01 -3.47990162e-01 1.05426281e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8390 -0.8845 2.6797 3.3682 -151.8992 -154.1525 -139.5661 8.6384 -5.0919 -10.2529 -3.3599 -5.6133 8.9732 8.6384 -5.0919 -10.2529 -107.4980 32.5782 64.1925 -29.3396 -46.0428 42.4038 -5.4321 7.4815 18.4243 26.6768 -11190.4984 -1091.4223 -1991.7729 -13.5324 -213.9902 -38.9456 120.0851 -94.0601 103.7549 -2216.3474 -2161.0973 -493.5795 -177.3284 -69.6386 -23.3330 0 -1038.2545128 9.402E-9 3.626E-5 -2.4980017,-4.1733251,6.6713268,6.4224225,-3.785684,-7.6227637 C01 [X(C24H26N2)] -0.7235142 -0.3479902 1.0542628 @ -0.000075456 -0.000191154 0.000071902 0.000007448 -0.000056786 0.000014782 0.000061441 0.000103226 0.000024069 -0.000004337 -0.000080188 0.000034126 -0.000150440 0.000125711 -0.000056511 -0.000051333 -0.000028671 -0.000016837 -0.000048867 -0.000023908 0.000046884 0.000074630 0.000015326 0.000005895 -0.000026391 0.000009737 0.000018390 0.000104766 0.000057785 -0.000053749 -0.000002819 -0.000010754 -0.000041965 -0.000035725 0.000013653 -0.000045027 0.000041510 -0.000059097 -0.000002050 0.000075651 -0.000020355 0.000020720 0.000078475 -0.000002986 -0.000047088 0.000002087 -0.000023677 0.000001768 -0.000027899 -0.000022853 -0.000050177 -0.000002370 0.000062427 -0.000003705 -0.000027405 0.000009238 -0.000022599 -0.000002126 -0.000000668 0.000018783 -0.000021883 0.000031558 0.000007953 -0.000030004 0.000015949 0.000016700 0.000010361 -0.000019229 0.000003787 -0.000003375 0.000000327 0.000025476 -0.000028034 0.000001551 -0.000012241 0.000011466 0.000020489 -0.000018980 -0.000000023 -0.000021887 -0.000007740 0.000006996 0.000004580 0.000010592 -0.000004844 -0.000008397 0.000015862 -0.000018714 0.000004675 -0.000012401 0.000037045 0.000070444 0.000025703 0.000010271 -0.000014970 -0.000009841 0.000005865 0.000002998 0.000012737 -0.000005404 0.000003070 -0.000000300 0.000020721 0.000016068 0.000004032 0.000011443 0.000001274 0.000003706 0.000000154 -0.000020566 0.000013709 -0.000001795 0.000019538 -0.000006668 -0.000001302 0.000004189 -0.000003753 -0.000016408 0.000014890 -0.000001579 -0.000025283 -0.000011940 0.000017974 -0.000009070 0.000012234 -0.000002202 0.000015741 -0.000010961 0.000013729 0.000006662 0.000005485 -0.000017459 0.000004059 0.000014145 0.000000808 0.000007326 0.000003009 0.000001748 0.000010503 -0.000001660 0.000008843 0.000024493 -0.000001181 -0.000006486 -0.000006992 -0.000002970 0.000004523 0.000002447 0.000004354 -0.000004050 -0.000001253 -0.000003296 -0.000000022 -0.000002007 -0.000009776 -0.000001775 316.2701999999998 AuxInfo=1/0/N:22,11,12,13,25,19,26,20,23,15,24,16,6,8,18,9,17,7,21,10,14,3,4,5,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s6s8;s1s7;s4;s4;s5;s9;s7;s10;s14;s2s14;s15;s16s19;s2s17;s18;s17;s21;s23;s24s25;s3;s6;s6;s8;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s19;s20;s2;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000235457 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:22,11,12,13,25,19,26,20,23,15,24,16,6,8,18,9,17,7,21,10,14,3,4,5,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s6s8;s1s7;s4;s4;s5;s9;s7;s10;s14;s2s14;s15;s16s19;s2s17;s18;s17;s21;s23;s24s25;s3;s6;s6;s8;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s19;s20;s2;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16539.inp" -scrdir="/scratch/" chk=000235457-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 000235457 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000498 0.000078 0.075673 0.024037 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.378414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2263.8646192374 312 728 312 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 52 52 52 1.00e+00 60 F C24H26N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:22,11,12,13,25,19,26,20,23,15,24,16,6,8,18,9,17,7,21,10,14,3,4,5,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:52NNCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s6s8;s1s7;s4;s4;s5;s9;s7;s10;s14;s2s14;s15;s16s19;s2s17;s18;s17;s21;s23;s24s25;s3;s6;s6;s8;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s19;s20;s2;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5138613 0.1085093 0.0992465 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= 21736 NPrTT= 110370 LenC2= 18680 LenP2D= 58121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.27D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 299 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1037.78203167189 -1037.91924553547 -0.137213863588 -1038.17632131940 -0.257075783924 -1037.62400585671 0.552315462687 -1038.19117841365 -0.567172556940 -1038.25382654433 -0.062648130675 -1038.25406751068 -0.000240966352 -1038.25413500350 -0.000067492817 -1038.25415856892 -0.000023565427 -1038.25451795033 -0.000359381404 -1038.25454010432 -0.000022153991 -1038.25453351274 0.000006591582 -1038.25454095922 -0.000007446482 -1038.25454124903 -0.000000289813 -1038.25454125151 -0.000000002479 -1038.25454125169 -0.000000000185 -1038.25454125171 -0.000000000021 -1038.25454125171 0.000000000010 -1038.25454125 18 1.032746268223e+03 -6.938586926575e+03 2.603721497863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 7.07D+02 1.03D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.41D+02 1.62D+00. 156 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 7.42D-01 5.50D-02. 156 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.28D-04 9.08D-04. 88 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.54D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.02D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.12D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 718 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.973 -18.730 270.046 6.233 -14.290 170.282 641.989 -32.803 582.113 6.743 -51.728 296.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11368.900S 2017-12-17T12:13:26.000+01:00 -14.03956 -13.99805 -9.94462 -9.94177 -9.93372 -9.92805 -9.90768 -9.90621 -9.90397 -9.90234 -9.90228 -9.89985 -9.89651 -9.89617 -9.89537 -9.89270 -9.89227 -9.89223 -9.89132 -9.88930 -9.88814 -9.88652 -9.88396 -9.88274 -9.87436 -9.86248 -0.89616 -0.85996 -0.76266 -0.75788 -0.75130 -0.72601 -0.69805 -0.68896 -0.68451 -0.66240 -0.65450 -0.64650 -0.61988 -0.60814 -0.60358 -0.60138 -0.56315 -0.54660 -0.54039 -0.52642 -0.52143 -0.50635 -0.48573 -0.47734 -0.45872 -0.44749 -0.43620 -0.42535 -0.41165 -0.40671 -0.40460 -0.40273 -0.39357 -0.38297 -0.38174 -0.37776 -0.37428 -0.37083 -0.36598 -0.35682 -0.35184 -0.35169 -0.34748 -0.34426 -0.33903 -0.33362 -0.32543 -0.31663 -0.31329 -0.31217 -0.30662 -0.30191 -0.29555 -0.29382 -0.28932 -0.28649 -0.27438 -0.26619 -0.25719 -0.24861 -0.24456 -0.21232 -0.20691 -0.19445 -0.16783 -0.15456 -0.04235 -0.02530 -0.02244 -0.00751 -0.00646 0.04536 0.05633 0.06577 0.08070 0.08610 0.09303 0.10518 0.10716 0.10986 0.11576 0.12056 0.12426 0.12688 0.12979 0.13149 0.13528 0.13661 0.13894 0.14576 0.14788 0.15005 0.15176 0.15566 0.15887 0.16233 0.16685 0.16838 0.17271 0.17925 0.18208 0.18806 0.19261 0.19861 0.20708 0.20928 0.21054 0.21301 0.21873 0.22345 0.22880 0.23143 0.23292 0.24109 0.24264 0.24554 0.25266 0.25630 0.26217 0.26619 0.26996 0.27232 0.27639 0.28368 0.28791 0.29278 0.29808 0.30383 0.30993 0.31461 0.31696 0.32441 0.32676 0.33431 0.33810 0.34146 0.34865 0.35642 0.36218 0.36631 0.37091 0.37128 0.37533 0.37804 0.38240 0.38446 0.38586 0.38831 0.39380 0.40134 0.40688 0.40928 0.41431 0.41875 0.42188 0.42868 0.43013 0.43462 0.43886 0.44563 0.44598 0.45937 0.46299 0.46934 0.47384 0.48784 0.49683 0.50464 0.50788 0.51252 0.51725 0.52537 0.52630 0.53509 0.55035 0.55335 0.56125 0.56722 0.57618 0.57966 0.58543 0.59786 0.60504 0.60832 0.61761 0.62794 0.63215 0.64099 0.64482 0.65003 0.65577 0.67062 0.68540 0.69041 0.71229 0.71668 0.71973 0.74375 0.75698 0.76331 0.77272 0.82046 0.82502 0.83826 0.84505 0.85219 0.87310 0.88322 0.90447 0.91636 0.92157 0.92961 0.93807 0.94861 0.95361 0.95948 0.96664 0.97939 0.99077 1.00274 1.00988 1.02327 1.03206 1.04260 1.06688 1.07278 1.09135 1.09808 1.10652 1.11517 1.11745 1.12667 1.13825 1.14876 1.15617 1.15788 1.16677 1.17861 1.18264 1.18739 1.19872 1.21113 1.22758 1.22844 1.24118 1.27943 1.29070 1.29727 1.30931 1.31810 1.35560 1.37070 1.41028 1.44558 1.46746 1.48264 1.48981 1.50815 1.57831 1.60820 22.32748 22.39104 22.49501 22.54696 22.57022 22.57840 22.58789 22.59926 22.60812 22.61780 22.65369 22.66262 22.67213 22.68035 22.68976 22.69269 22.69890 22.71504 22.73817 22.75100 22.77039 22.79783 22.81027 22.82025 31.51388 31.58208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426209 -0.463420 -0.307241 0.322431 0.181261 -0.623987 0.279382 -0.453054 0.370901 0.208551 -0.786001 -0.757438 -0.742450 0.071852 -0.426906 -0.407496 0.118537 0.177246 -0.280232 -0.208194 0.209900 -0.812830 -0.364766 -0.375084 -0.278721 -0.221211 0.229082 0.233410 0.199136 0.231510 0.259494 0.203187 0.215036 0.242822 0.200404 0.245566 0.231775 0.205300 0.228299 0.240411 0.235581 0.224855 0.219745 0.217037 0.300303 0.222300 0.276009 0.235591 0.232092 0.226652 0.219075 0.220508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C C C C C C C C C C C C C -0.166714 -0.163117 -0.078159 0.322431 0.181261 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8791 29.8865 56.5094 77.8581 90.9693 120.0542 127.5620 143.3617 161.9479 168.2921 180.6617 195.2797 209.6398 231.8350 244.9767 260.5756 278.4641 281.5090 288.1933 295.3305 315.1836 322.4369 343.4425 359.3169 388.7859 429.1393 432.1894 436.6300 444.2102 472.2819 485.2913 490.8274 510.0136 522.4592 533.5221 548.4762 560.5039 574.1689 578.6643 612.0647 623.0928 654.1316 662.1973 679.6248 718.9569 748.9403 749.1272 760.5719 773.2136 796.2387 833.4459 837.6407 845.7914 848.9318 855.3169 868.8153 874.8342 897.5785 907.8839 916.0893 926.9245 929.6663 935.7996 946.4983 961.7839 963.2494 969.0951 984.7775 1000.8193 1003.1003 1011.3560 1020.5170 1022.3615 1037.3330 1043.1627 1088.6148 1110.4813 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