Gaussian 09 GINC-KIMIK2034 CBGUSER 000216740 EM64L-G09RevD.01 22-Nov-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 292.24879999999985 0 1 AuxInfo=1/0/N:15,11,9,24,22,23,18,17,20,21,16,13,7,3,4,5,6,14,8,19,12,10,1,2/E:(5,6)(9,10)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3/rA:54NNCCCCCCCC3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s10;s12;s11;s12;s13;s16s17;s14;s19;s19;s20;s21;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16872.inp" -scrdir="/scratch/" chk=000216740.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 000216740 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 7 5 6 8 5 25 26 6 27 28 29 30 31 32 9 33 34 10 35 36 11 37 38 12 13 15 39 40 14 16 17 41 19 42 43 44 45 46 18 47 18 48 49 20 21 22 50 23 51 24 52 24 53 54 1.4999 1.5007 1.5012 1.5003 1.5018 1.5032 1.5411 1.1115 1.1127 1.5421 1.112 1.1108 1.1114 1.1127 1.1102 1.1122 1.5383 1.1123 1.1107 1.5117 1.1136 1.1153 1.5339 1.1067 1.1088 1.408 1.4054 1.5271 1.1078 1.1076 1.5075 1.4065 1.3948 1.089 1.5071 1.1105 1.1141 1.0957 1.0959 1.0963 1.3943 1.0901 1.3989 1.0876 1.0882 1.4023 1.4042 1.3986 1.0871 1.3954 1.0942 1.3975 1.0883 1.4 1.0881 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 9 9 33 2 2 2 10 10 35 7 7 7 11 11 37 8 8 12 9 9 9 15 15 39 10 10 14 10 10 17 12 12 12 19 19 42 11 11 11 44 44 45 12 12 18 13 13 18 16 16 17 14 14 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 7 6 8 8 5 25 26 25 26 26 6 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 13 13 15 39 40 39 40 40 14 16 16 17 41 41 19 42 43 42 43 43 44 45 46 45 46 46 18 47 47 18 48 48 17 49 49 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 23 54 54 109.3363 111.245 110.5718 109.5145 111.3418 109.9637 109.664 108.2126 112.8264 109.1673 109.6639 107.2134 109.2642 112.9397 108.3339 109.6156 109.0884 107.5167 109.5103 112.7823 108.1385 109.7149 109.2232 107.3873 109.2151 108.4645 112.885 109.198 109.4776 107.5292 109.2152 108.3866 113.0888 109.1313 110.3709 106.538 110.84 112.7067 107.5819 110.2994 109.3094 105.9022 111.157 110.3097 109.3646 110.1355 110.3634 105.3526 122.4797 118.0995 119.4152 111.5579 109.9343 110.0177 109.6056 109.6641 105.9034 122.5197 119.2106 118.2635 120.8814 119.6848 119.4337 111.6548 109.122 111.1 111.0677 108.522 105.1915 111.2125 111.6424 111.5576 107.4508 107.4317 107.3168 120.9082 119.3165 119.7717 119.7333 120.126 120.1406 119.8509 120.0492 120.0998 120.6785 119.6078 119.7125 119.9574 120.2753 119.7672 120.046 119.2413 120.7126 120.2702 119.7605 119.9693 120.2288 119.9141 119.857 119.7848 120.14 120.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 33 33 33 34 34 34 2 2 35 35 36 36 7 7 7 37 37 37 38 38 38 8 8 13 13 8 8 12 12 9 9 9 39 39 39 40 40 40 10 10 10 16 16 16 10 10 14 14 10 10 41 41 12 12 42 42 43 43 12 12 47 47 13 13 48 48 14 14 21 21 14 14 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 25 26 5 25 26 6 27 28 6 27 28 9 33 34 9 33 34 3 29 30 3 29 30 4 31 32 4 31 32 10 35 36 10 35 36 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 11 37 38 11 37 38 11 37 38 12 13 12 13 12 13 15 39 40 15 39 40 15 39 40 14 16 14 16 17 41 17 41 44 45 46 44 45 46 44 45 46 19 42 43 19 42 43 18 47 18 47 18 48 18 48 20 21 20 21 20 21 17 49 17 49 16 49 16 49 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 54 59.9855 178.9734 -62.5696 -177.6052 -58.6173 59.8397 -60.5029 61.7784 -179.2381 176.6858 -61.0328 57.9506 76.2439 -164.9667 -47.076 -162.0632 -43.2738 74.6168 59.728 -62.7508 178.6517 -178.4437 59.0775 -59.52 -60.3083 -179.2232 61.7241 177.0398 58.1248 -60.9278 62.587 -61.5856 -177.9556 -175.8457 59.9816 -56.3883 -59.5757 64.7134 -177.8264 -177.9735 -53.6844 63.7758 64.8384 -170.8725 -53.4123 60.6721 179.13 -63.3901 -63.5827 54.8751 172.355 178.9367 -62.6055 54.8744 174.7884 -62.7437 52.6804 56.4638 178.9316 -65.6443 -60.2927 62.1752 177.5993 71.3493 -109.5199 -163.1161 16.0148 -47.0658 132.065 179.576 -58.617 57.637 57.0075 178.8145 -64.9315 -58.8975 62.9095 179.1635 0.0026 179.0816 -179.1172 -0.0383 -179.0009 1.0789 0.1574 -179.7629 179.618 -60.3766 59.6943 57.6212 177.6265 -62.3025 -58.2391 61.7662 -178.1629 -121.6349 115.2029 -0.3323 59.2778 -63.8843 -179.4196 -0.0299 179.2881 179.0883 -1.5937 -0.2069 179.9078 179.7136 -0.1718 -104.7602 75.6311 17.2892 -162.3195 132.4534 -47.1553 -0.019 179.8686 -179.3338 0.5537 0.1365 -179.751 -179.9782 0.1343 -179.6418 0.3164 -0.0335 179.9247 179.7311 -0.3549 0.1186 -179.9674 -0.0513 179.9701 179.9903 0.0118 -0.1193 179.8653 179.9679 -0.0474 0.0511 -179.9379 -179.9704 0.0406 0.0344 -179.9766 -179.9503 0.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17770 LenP2D= 54295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00237 0.00269 0.00321 0.00407 0.00464 0.00476 0.00572 0.00718 0.00798 0.00890 0.01305 0.01442 0.01523 0.01943 0.02039 0.02054 0.02069 0.02085 0.02088 0.02103 0.02105 0.02111 0.02116 0.02119 0.02127 0.02128 0.02132 0.02146 0.02265 0.02520 0.02716 0.03514 0.03540 0.04049 0.04179 0.04524 0.04768 0.04799 0.04826 0.05280 0.05303 0.05351 0.05489 0.05560 0.05570 0.05792 0.06054 0.06181 0.06437 0.06599 0.07575 0.08254 0.08359 0.08803 0.08868 0.08924 0.08957 0.09043 0.09395 0.09594 0.10024 0.10210 0.12149 0.12229 0.12682 0.12922 0.13359 0.13755 0.14594 0.15733 0.15951 0.15983 0.15990 0.15997 0.16000 0.16000 0.16001 0.16001 0.16003 0.16011 0.16068 0.16104 0.16603 0.19259 0.20258 0.21739 0.21956 0.21979 0.22001 0.22033 0.22175 0.22526 0.23134 0.23467 0.23931 0.24485 0.24811 0.25263 0.27069 0.27594 0.28414 0.28909 0.29258 0.29795 0.30100 0.30983 0.31131 0.31433 0.31869 0.32037 0.32130 0.32202 0.32291 0.32316 0.32326 0.32359 0.32385 0.32399 0.32447 0.32498 0.32514 0.32561 0.32597 0.32719 0.32756 0.32833 0.32857 0.32907 0.33357 0.34040 0.34110 0.34152 0.34199 0.34370 0.34778 0.34919 0.35015 0.35022 0.35032 0.35095 0.35132 0.35166 0.37450 0.41336 0.41618 0.41751 0.43540 0.45021 0.45244 0.45467 0.45772 0.45908 0.46254 0.46912 0.51304 RFO step: Lambda=-1.36032493D-08. 1 2 0.00102060 0.00000077 0.00000044 0.00000002 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 2.80367 2.80647 2.80613 2.80481 2.80404 2.81194 2.90406 2.08626 2.12024 2.90321 2.11741 2.09064 2.11607 2.08751 2.09179 2.11516 2.91500 2.09447 2.12196 2.88387 2.11542 2.09422 2.92183 2.09453 2.09315 2.69768 2.67990 2.91776 2.09621 2.09654 2.89859 2.68052 2.66810 2.07388 2.88369 2.09527 2.08557 2.08915 2.09095 2.09060 2.66716 2.07222 2.67002 2.07063 2.07116 2.67767 2.68374 2.67421 2.07411 2.66646 2.07225 2.67008 2.07154 2.67570 2.07192 2.07111 1.91754 1.97708 1.95063 1.92479 1.97378 1.95828 1.93361 1.90728 1.93874 1.89901 1.90086 1.88325 1.93064 1.94687 1.89569 1.89397 1.90975 1.88619 1.92919 1.93759 1.89931 1.89767 1.91451 1.88501 1.92262 1.89767 1.94722 1.91018 1.89945 1.88613 1.98439 1.87017 1.94438 1.89196 1.90618 1.86171 1.97577 1.94154 1.86438 1.89779 1.92189 1.85882 1.95812 1.92918 1.89413 1.89606 1.91922 1.86490 2.12992 2.07362 2.07959 1.96733 1.90677 1.90939 1.91053 1.91084 1.85563 2.12789 2.07302 2.08176 2.12199 2.07261 2.08859 1.99502 1.89723 1.89304 1.90054 1.89316 1.88180 1.94591 1.93740 1.93657 1.88120 1.88204 1.87798 2.12200 2.07203 2.08912 2.08147 2.09867 2.10304 2.08826 2.09533 2.09959 2.11933 2.09571 2.06806 2.11024 2.08295 2.09000 2.10849 2.07567 2.09903 2.09600 2.09231 2.09488 2.09853 2.09239 2.09227 2.08506 2.09885 2.09928 1.00105 3.09322 -1.11411 -3.08692 -0.99475 1.08110 -1.01143 1.09847 -3.10766 3.06157 -1.11172 0.96534 1.18652 -3.00659 -0.97639 -2.91924 -0.82916 1.20103 1.00122 -1.10616 3.10471 -3.07332 1.10248 -0.96983 -1.00941 -3.10254 1.10218 3.05649 0.96336 -1.11511 1.14268 -1.00043 -3.02226 -2.94977 1.19032 -0.83152 -1.00107 1.12994 -3.09546 -3.09818 -0.96717 1.09062 1.13630 -3.01587 -0.95809 1.01970 3.10525 -1.12024 -1.12133 0.96422 3.02191 3.10749 -1.09015 0.96755 3.01684 -1.14714 0.89265 0.93916 3.05837 -1.18503 -1.08287 1.03633 3.07612 1.14230 -2.01086 -2.97372 0.15630 -0.94323 2.18678 3.11898 -1.03613 0.98864 0.98088 3.10896 -1.14946 -1.05443 1.07365 3.09842 0.02830 3.13523 -3.10168 0.00525 -3.12882 0.01403 0.00154 -3.13880 3.13062 -1.05491 1.03246 1.00466 3.10232 -1.09349 -1.02304 1.07461 -3.12120 -2.36944 1.78669 -0.25496 0.80698 -1.32008 2.92146 -0.00862 3.12473 3.09925 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-0.00002 -0.00001 -0.00011 -0.00010 -0.00011 -0.00013 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00089 -0.00101 -0.00094 -0.00086 -0.00099 -0.00091 -0.00005 0.00000 -0.00007 -0.00003 -0.00003 0.00003 -0.00004 0.00003 -0.00132 -0.00115 -0.00120 -0.00104 -0.00134 -0.00117 0.00000 -0.00001 -0.00005 -0.00005 0.00004 0.00005 -0.00003 -0.00002 0.00019 0.00027 0.00002 0.00011 -0.00017 -0.00022 -0.00001 -0.00006 -0.00003 0.00002 -0.00012 -0.00007 0.00000 -0.00005 0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00001 0.00004 0.00007 2.80363 2.80639 2.80609 2.80481 2.80400 2.81196 2.90410 2.08627 2.12023 2.90325 2.11740 2.09064 2.11607 2.08750 2.09178 2.11516 2.91505 2.09447 2.12194 2.88388 2.11541 2.09421 2.92181 2.09453 2.09314 2.69768 2.67988 2.91775 2.09621 2.09655 2.89850 2.68053 2.66811 2.07388 2.88368 2.09531 2.08558 2.08915 2.09095 2.09060 2.66717 2.07222 2.67003 2.07063 2.07117 2.67766 2.68374 2.67420 2.07411 2.66647 2.07224 2.67008 2.07154 2.67571 2.07191 2.07111 1.91755 1.97705 1.95066 1.92480 1.97393 1.95838 1.93360 1.90726 1.93877 1.89905 1.90081 1.88326 1.93059 1.94692 1.89566 1.89395 1.90976 1.88623 1.92919 1.93762 1.89934 1.89763 1.91448 1.88501 1.92260 1.89769 1.94723 1.91015 1.89945 1.88615 1.98433 1.87018 1.94441 1.89198 1.90619 1.86171 1.97572 1.94160 1.86436 1.89782 1.92186 1.85882 1.95814 1.92914 1.89408 1.89607 1.91928 1.86491 2.12984 2.07368 2.07961 1.96731 1.90679 1.90938 1.91054 1.91084 1.85562 2.12788 2.07303 2.08177 2.12197 2.07260 2.08862 1.99519 1.89723 1.89304 1.90055 1.89304 1.88174 1.94593 1.93739 1.93657 1.88120 1.88203 1.87798 2.12199 2.07202 2.08915 2.08147 2.09868 2.10302 2.08827 2.09534 2.09958 2.11937 2.09566 2.06806 2.11023 2.08296 2.09000 2.10850 2.07570 2.09899 2.09601 2.09230 2.09487 2.09851 2.09239 2.09228 2.08505 2.09884 2.09930 1.00110 3.09329 -1.11403 -3.08685 -0.99465 1.08121 -1.01154 1.09833 -3.10774 3.06146 -1.11185 0.96526 1.18679 -3.00633 -0.97611 -2.91896 -0.82889 1.20132 1.00115 -1.10620 3.10463 -3.07313 1.10270 -0.96965 -1.00942 -3.10253 1.10216 3.05619 0.96308 -1.11542 1.14262 -1.00053 -3.02239 -2.94960 1.19044 -0.83143 -1.00099 1.13003 -3.09541 -3.09809 -0.96707 1.09068 1.13639 -3.01578 -0.95803 1.01979 3.10534 -1.12015 -1.12126 0.96429 3.02199 3.10753 -1.09011 0.96759 3.01704 -1.14694 0.89280 0.93938 3.05858 -1.18486 -1.08266 1.03654 3.07628 1.14208 -2.01100 -2.97388 0.15623 -0.94339 2.18671 3.11862 -1.03647 0.98829 0.98056 3.10866 -1.14977 -1.05479 1.07330 3.09806 0.02847 3.13537 -3.10160 0.00531 -3.12892 0.01393 0.00152 -3.13881 3.13051 -1.05501 1.03235 1.00454 3.10220 -1.09362 -1.02316 1.07450 -3.12132 -2.37033 1.78568 -0.25590 0.80612 -1.32106 2.92055 -0.00867 3.12473 3.09917 -0.05062 -0.00519 3.14103 3.13513 -0.00184 -2.02712 1.12930 0.09823 -3.02853 2.14163 -0.98513 0.00506 -3.13941 -3.12826 0.01046 0.00191 -3.13679 3.13887 0.00017 -3.12994 0.00944 -0.00295 3.13643 3.13087 -0.00890 0.00367 -3.13610 0.00014 3.14139 -3.13923 0.00202 -0.00158 -3.14009 3.13816 -0.00035 0.00201 -3.14104 -3.13924 0.00090 -0.00130 -3.14143 3.13721 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.006082 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.641071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 7 5 6 8 5 25 26 6 27 28 29 30 31 32 9 33 34 10 35 36 11 37 38 12 13 15 39 40 14 16 17 41 19 42 43 44 45 46 18 47 18 48 49 20 21 22 50 23 51 24 52 24 53 54 1.4836 1.4851 1.4849 1.4842 1.4838 1.488 1.5368 1.104 1.122 1.5363 1.1205 1.1063 1.1198 1.1047 1.1069 1.1193 1.5426 1.1083 1.1229 1.5261 1.1194 1.1082 1.5462 1.1084 1.1076 1.4276 1.4181 1.544 1.1093 1.1094 1.5339 1.4185 1.4119 1.0975 1.526 1.1088 1.1036 1.1055 1.1065 1.1063 1.4114 1.0966 1.4129 1.0957 1.096 1.417 1.4202 1.4151 1.0976 1.411 1.0966 1.4129 1.0962 1.4159 1.0964 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 9 9 33 2 2 2 10 10 35 7 7 7 11 11 37 8 8 12 9 9 9 15 15 39 10 10 14 10 10 17 12 12 12 19 19 42 11 11 11 44 44 45 12 12 18 13 13 18 16 16 17 14 14 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 7 6 8 8 5 25 26 25 26 26 6 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 13 13 15 39 40 39 40 40 14 16 16 17 41 41 19 42 43 42 43 43 44 45 46 45 46 46 18 47 47 18 48 48 17 49 49 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 23 54 54 109.8672 113.2784 111.7628 110.2822 113.0893 112.2012 110.7875 109.2793 111.0814 108.8053 108.9112 107.9024 110.6177 111.5476 108.6149 108.5164 109.4206 108.0708 110.5346 111.016 108.8223 108.7283 109.6934 108.003 110.1578 108.7285 111.5677 109.445 108.8302 108.0673 113.697 107.153 111.405 108.4015 109.2159 106.6682 113.2031 111.242 106.8211 108.7355 110.1161 106.5026 112.1918 110.5341 108.5256 108.6363 109.9634 106.8512 122.0355 118.8095 119.1517 112.7195 109.2498 109.4001 109.4654 109.4828 106.32 121.9188 118.7756 119.2762 121.5809 118.7516 119.6674 114.3065 108.7034 108.4634 108.893 108.4702 107.8194 111.4924 111.0047 110.9572 107.7849 107.833 107.6005 121.5819 118.7185 119.6979 119.2596 120.2447 120.4953 119.6485 120.0534 120.2979 121.4287 120.0751 118.4911 120.9077 119.3442 119.7479 120.8075 118.9271 120.2653 120.0917 119.8805 120.0277 120.2368 119.885 119.878 119.4649 120.2553 120.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 33 33 33 34 34 34 2 2 35 35 36 36 7 7 7 37 37 37 38 38 38 8 8 13 13 8 8 12 12 9 9 9 39 39 39 40 40 40 10 10 10 16 16 16 10 10 14 14 10 10 41 41 12 12 42 42 43 43 12 12 47 47 13 13 48 48 14 14 21 21 14 14 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 25 26 5 25 26 6 27 28 6 27 28 9 33 34 9 33 34 3 29 30 3 29 30 4 31 32 4 31 32 10 35 36 10 35 36 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 11 37 38 11 37 38 11 37 38 12 13 12 13 12 13 15 39 40 15 39 40 15 39 40 14 16 14 16 17 41 17 41 44 45 46 44 45 46 44 45 46 19 42 43 19 42 43 18 47 18 47 18 48 18 48 20 21 20 21 20 21 17 49 17 49 16 49 16 49 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 57.3562 177.2285 -63.8336 -176.8675 -56.9952 61.9426 -57.9505 62.9377 -178.0556 175.4148 -63.6971 55.3097 67.9825 -172.2647 -55.943 -167.2603 -47.5075 68.8142 57.3656 -63.3785 177.887 -176.0885 63.1674 -55.5671 -57.8349 -177.7626 63.1502 175.1239 55.1962 -63.891 65.4705 -57.3201 -173.163 -169.0091 68.2002 -47.6427 -57.357 64.7408 -177.3568 -177.5125 -55.4147 62.4877 65.1054 -172.7968 -54.8944 58.4246 177.9178 -64.1852 -64.2477 55.2455 173.1425 178.046 -62.4607 55.4363 172.852 -65.7263 51.1448 53.8097 175.2314 -67.8975 -62.0441 59.3776 176.2487 65.4492 -115.214 -170.3814 8.9554 -54.0433 125.2934 178.7042 -59.3658 56.6448 56.2003 178.1303 -65.8591 -60.4144 61.5156 177.5262 1.6214 179.6357 -177.7132 0.3011 -179.2682 0.8038 0.088 -179.84 179.3712 -60.4419 59.1556 57.563 177.7499 -62.6525 -58.616 61.5709 -178.8316 -135.7589 102.3698 -14.6081 46.2364 -75.6348 167.3872 -0.494 179.0338 177.5737 -2.8985 -0.2955 179.9655 179.6319 -0.1071 -116.0699 64.7701 5.6974 -173.4626 122.7831 -56.3769 0.2901 -179.8746 -179.2332 0.6021 0.1072 -179.7277 179.8455 0.0106 -179.3433 0.525 -0.1703 179.698 179.3951 -0.4972 0.2106 -179.6817 0.0098 179.9873 -179.858 0.1195 -0.0905 -179.9109 179.8003 -0.02 0.1137 -179.9683 -179.8638 0.0543 -0.0737 -179.9917 179.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:15,11,9,24,22,23,18,17,20,21,16,13,7,3,4,5,6,14,8,19,12,10,1,2/E:(5,6)(9,10)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3/rA:54NNCCCCCCCC3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s10;s12;s11;s12;s13;s16s17;s14;s19;s19;s20;s21;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118958 0.1261084 0.1048774 -9.91338 -9.91189 -9.91085 -9.90450 -9.90286 -9.90063 -9.89547 -9.89479 -9.89441 -9.89311 -9.89177 -9.89149 -9.89140 -9.89066 -9.89030 -9.88620 -9.88352 -9.88174 -9.87417 -0.85066 -0.81512 -0.78374 -0.77116 -0.71535 -0.71243 -0.69384 -0.68407 -0.66770 -0.66605 -0.65562 -0.62317 -0.60630 -0.58022 -0.57028 -0.54335 -0.54181 -0.53545 -0.52057 -0.51334 -0.50534 -0.48994 -0.45570 -0.44786 -0.44082 -0.42736 -0.41983 -0.40891 -0.40651 -0.40153 -0.40017 -0.39417 -0.38736 -0.38365 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0.01370 -0.01061 -0.00896 0.00046 0.00177 -0.02302 0.01246 0.02382 -0.03848 0.01386 -0.06419 -0.05291 0.00564 -0.00144 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00016 -0.00002 -0.00002 -0.00001 -0.00033 -0.00036 -0.00003 0.00004 0.00004 -0.00009 0.00000 0.00005 -0.00001 0.00000 0.00017 -0.00065 0.01416 0.02945 -0.00879 -0.03628 0.01330 -0.00458 0.02094 -0.04904 -0.01327 -0.02844 0.05899 0.00895 0.01221 -0.03845 0.02000 -0.03960 0.06386 -0.00210 -0.04358 -0.01351 -0.09608 -0.09394 0.01057 0.04123 -0.01162 0.01207 0.02751 0.04668 -0.04378 0.08240 0.01085 -0.00475 0.01101 -0.01163 0.01402 0.04177 0.12195 -0.00456 -0.05706 -0.01130 -0.00325 -0.07990 0.01745 -0.03917 -0.03461 0.01100 0.00732 -0.04271 -0.09488 -0.02595 0.06007 -0.03060 0.08065 -0.02097 -0.00113 -0.00125 0.00466 0.00149 0.00308 -0.00420 0.00755 -0.00247 0.00064 -0.00150 0.00128 -0.00009 -0.01012 -0.00224 -0.01014 -0.01059 -0.00609 -0.02068 -0.02365 0.01566 -0.00296 -0.01856 0.01760 0.00203 -0.00871 -0.00864 -0.00952 0.03299 -0.01922 0.02091 -0.04642 -0.00872 0.00261 -0.00852 0.00634 0.00334 0.01108 0.00492 0.00117 -0.01037 0.00040 -0.00663 0.00532 -0.00581 -0.00440 0.00913 -0.00456 -0.00195 -0.00574 0.01404 0.02011 -0.00913 0.02576 0.05161 0.02344 0.01842 0.07763 -0.04885 -0.10451 -0.02793 -0.00987 -0.09980 -0.02141 -0.00681 0.00004 0.01542 -0.02051 -0.02605 -0.01356 0.00114 -0.00977 0.02853 0.01137 0.03004 0.01548 -0.01046 -0.00571 -0.01032 0.00125 0.02506 0.00447 -0.02127 -0.04872 -0.01894 0.00172 -0.03821 0.07578 0.03168 0.04936 -0.05675 -0.00721 -0.05535 0.02553 -0.00317 -0.01580 -0.03858 -0.00778 -0.03521 0.00656 -0.02493 -0.00824 0.02526 -0.00156 0.01450 0.03170 -0.03573 0.00182 0.01216 -0.02974 -0.03865 0.01638 0.02183 -0.01827 -0.00717 -0.01572 -0.02888 -0.03348 0.03153 0.04391 0.03485 -0.02307 0.10039 0.04035 0.09876 -0.01143 0.05591 -0.00648 0.04371 -0.03952 0.04321 0.00521 0.01034 0.09460 -0.01428 0.00346 0.06220 -0.01675 -0.00485 -0.03585 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-0.00812 0.00076 -0.00063 0.00239 -0.00005 0.00259 -0.00522 -0.00043 0.00841 -0.00663 -0.05496 -0.04920 0.00534 0.02475 -0.01033 0.01105 0.00986 0.01987 -0.02855 0.03347 0.00941 -0.01385 0.01579 -0.00939 0.01587 0.03475 0.11386 -0.00495 -0.05739 -0.01183 -0.00297 -0.07318 0.01714 -0.04029 -0.03399 0.01133 0.00627 -0.03966 -0.08707 -0.02558 0.05747 -0.02784 0.08226 -0.02321 -0.00006 -0.00118 0.00314 0.00084 -0.00164 -0.00180 0.01559 -0.01517 0.00540 -0.00764 0.00480 0.01023 -0.23381 -0.00401 -0.09978 -0.11670 0.03312 -0.22793 -0.28070 0.17470 0.04526 -0.32724 0.22140 0.09150 0.08850 -0.28920 -0.16868 0.44877 -0.24232 0.16858 -0.45321 -0.03151 -0.06178 -0.12198 -0.16536 0.03529 0.25727 -0.10932 0.09606 -0.06449 -0.08979 -0.15484 -0.10217 -0.29761 -0.03214 0.24375 -0.06889 -0.01004 -0.09317 0.04335 0.08638 0.08468 0.35305 0.41738 0.24532 0.27125 0.53283 -0.36233 -0.75586 -0.29347 -0.17611 -0.40849 -0.18466 -0.14626 -0.05587 -0.19792 0.20493 0.18498 0.00562 -0.19744 0.13113 -0.01439 0.21607 0.09036 0.13556 -0.21762 -0.04619 0.07087 0.05197 -0.20459 0.04871 0.37788 0.15954 -0.34445 0.16095 -1.31799 2.29750 0.40295 0.82779 -0.89964 -0.03916 -0.88313 0.32095 -0.24982 -0.36811 -0.70152 0.11430 -0.21639 0.20757 -0.03415 -0.06975 0.60427 -0.06008 0.18262 0.15924 -0.26662 -0.22927 0.08160 -0.18885 -0.05996 0.07142 -0.07815 -0.07398 -0.03674 0.12700 -0.15036 0.05722 0.54052 0.81145 -0.47278 0.37705 1.57063 2.40104 1.88822 0.63944 0.05325 0.22772 -0.51549 -0.62083 1.23034 0.34042 -0.09322 0.66113 -0.24008 -0.07079 0.39277 0.02828 -0.08851 -0.18956 -0.04762 0.24724 0.07486 0.01827 0.27251 -0.09380 0.35775 -0.43924 0.47637 0.21469 0.07462 0.28436 -0.42418 0.40565 -0.35637 -0.32758 0.31056 0.15841 -0.08923 -0.01548 0.01462 0.33483 -0.00900 -0.66961 0.77790 -0.34679 -0.12461 -0.89151 -0.15751 -0.59653 -1.89590 -0.45429 0.95051 0.07981 0.37405 -0.52780 0.80474 -0.40233 0.11765 1.39933 -1.45441 -0.20127 0.70755 0.73980 -0.85862 2.02684 -0.55644 0.93731 0.21631 -0.46328 -0.17582 -1.95226 0.42484 0.78084 0.91705 0.15155 0.12648 -0.06653 -0.09081 0.00948 -0.04230 0.06584 -0.08740 -0.02656 -0.03361 0.03547 -0.00902 0.00253 -0.00723 -0.00073 -0.01005 -0.00392 -0.02098 0.05082 0.03142 0.02438 0.03283 0.02704 0.02169 0.00160 -0.00397 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.6927 -0.2148 0.4918 0.8762 -140.2908 -143.2830 -141.1374 -1.2235 -1.0516 -0.8754 1.2796 -1.7126 0.4330 -1.2235 -1.0516 -0.8754 79.2010 -14.9008 41.6375 28.6005 39.4443 -7.7718 21.0492 7.5768 -18.3040 0.9876 -10015.0130 -3177.4068 -1593.2103 -48.0837 191.4340 -118.2141 279.0919 322.2979 346.3699 -2215.6099 -1917.5540 -750.4647 154.6737 36.7812 -60.0332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:15,11,9,24,22,23,18,17,20,21,16,13,7,3,4,5,6,14,8,19,12,10,1,2/E:(5,6)(9,10)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3/rA:54NNCCCCCCCC3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s10;s12;s11;s12;s13;s16s17;s14;s19;s19;s20;s21;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893086 0.1218968 0.0995375 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= 286 287 287 288 288 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17564 LenP2D= 53487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -964.054550543197 -964.208340463737 -0.153789920540 -964.470818272646 -0.262477808909 -964.469635016235 0.001183256411 -964.475625673366 -0.005990657130 -964.476227933561 -0.000602260195 -964.476267953883 -0.000040020322 -964.476274292665 -0.000006338782 -964.476535522181 -0.000261229516 -964.476543880054 -0.000008357873 -964.476542492686 0.000001387368 -964.476544197862 -0.000001705176 -964.476544209292 -0.000000011430 -964.476544209925 -0.000000000633 -964.476544210076 -0.000000000151 -964.476544210104 -0.000000000028 -964.476544210 16 9.598896514902e+02 -6.279855348388e+03 2.335222445648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. -2.72522301e-01 -8.45023778e-02 1.93480162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004907423 0.018970125 -0.000766030 -0.005649968 -0.013529805 0.009927156 -0.005771095 -0.012299106 0.004258546 -0.002948553 -0.011487340 0.003766089 0.005047356 0.009705168 -0.007480908 0.003191108 0.011772443 -0.004224796 0.000765075 -0.016413931 0.005870643 0.001873832 0.012278625 0.002871423 -0.000691320 0.003611466 0.002454289 -0.004668607 -0.007314163 0.007908674 -0.000479531 0.000701216 -0.001118974 0.002032009 0.001115607 0.003091963 -0.001816906 -0.003989167 0.001102057 -0.002672029 0.003628697 0.019691542 -0.005423875 0.001206030 -0.001676853 0.002183517 0.004691678 -0.001463882 0.001192987 -0.009723042 -0.005522571 0.006810172 -0.001712431 -0.007728676 0.004353346 -0.000780052 0.008564899 0.002549099 0.000434534 -0.000111866 -0.006646647 -0.005766473 0.002000434 0.007590651 0.006662089 -0.004452354 -0.008284717 0.000650108 -0.003112137 -0.002748652 0.006794383 -0.006659849 0.003277153 0.001182374 0.002990233 0.000366395 0.003894534 0.001260403 0.001983591 0.002129801 -0.002841011 0.000750997 -0.000849935 -0.002338756 -0.001481144 -0.001761628 0.003545032 -0.002867663 0.000808322 0.003867239 0.000173603 -0.000723265 -0.001876367 -0.000995831 -0.003297376 -0.001672570 0.001803316 -0.002393801 -0.001547251 0.003189537 0.003154632 -0.002992117 -0.002836095 -0.001975894 -0.001902908 -0.004586737 -0.001006104 -0.002147481 -0.001058745 0.001848935 -0.002032331 0.000379607 0.002424224 0.001725929 0.000391133 -0.000410590 0.001308798 0.000847244 0.000791592 -0.000863696 -0.003174579 -0.003420568 0.002623299 0.000170016 0.001566340 -0.003858748 0.003310692 -0.002102605 -0.006480480 -0.006205469 0.002801154 -0.001726225 0.003343379 -0.001512439 -0.005748832 -0.000939684 -0.005150194 0.003973203 0.002018033 0.003297352 -0.001081522 0.000468814 -0.005096659 -0.002509980 0.003521093 -0.000894125 -0.003976697 0.005956049 -0.000746882 0.003212340 0.000995216 -0.000637284 0.001976368 0.003589604 0.003753849 -0.002189587 -0.005648767 0.000632530 -0.001779124 -0.001435432 0.004487047 -0.004105976 0.019691542 0.004937660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -964.485054517469 -964.485115566917 -0.000061049449 -964.485116617336 -0.000001050419 -964.485758135143 -0.000641517807 -964.485765527955 -0.000007392811 -964.485764573678 0.000000954276 -964.485765816479 -0.000001242800 -964.485765839198 -0.000000022719 -964.485765839963 -0.000000000765 -964.485765840070 -0.000000000106 -964.485765840131 -0.000000000061 -964.485765840 11 9.592662907065e+02 -6.214890638647e+03 2.303054312128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 -13.989536 -13.983459 -9.922252 -9.916071 -9.913543 -9.912248 -9.912041 -9.912031 -9.908874 -9.907364 -9.907265 -9.899634 -9.899628 -9.899326 -9.898898 -9.898748 -9.898353 -9.896886 -9.894460 -9.893443 -9.891730 -9.889675 -9.884957 -9.879561 -0.855504 -0.819413 -0.776699 -0.765666 -0.712939 -0.706697 -0.691164 -0.685818 -0.665726 -0.663123 -0.655487 -0.623524 -0.605488 -0.581820 -0.572205 -0.542301 -0.540401 -0.535559 -0.518610 -0.512018 -0.505339 -0.485673 -0.454134 -0.447171 -0.439590 -0.424904 -0.418386 -0.407729 -0.406522 -0.403539 -0.401707 -0.396814 -0.387444 -0.381846 -0.377679 -0.365209 -0.364912 -0.363469 -0.355628 -0.355213 -0.351102 -0.338886 -0.336851 -0.328642 -0.327224 -0.314879 -0.308278 -0.303665 -0.302615 -0.301139 -0.298903 -0.294129 -0.289756 -0.285763 -0.282122 -0.280477 -0.274893 -0.272203 -0.220781 -0.217488 -0.214997 -0.203565 -0.166543 -0.160709 -0.037246 -0.032196 -0.030696 -0.024284 0.072354 0.073945 0.082539 0.088668 0.094439 0.098445 0.100962 0.103270 0.106782 0.111914 0.113368 0.126120 0.126988 0.131262 0.131902 0.136563 0.139897 0.141553 0.144018 0.144659 0.148381 0.151318 0.155474 0.156491 0.163152 0.164595 0.167170 0.176074 0.177111 0.181577 0.182085 0.187025 0.190121 0.191243 0.194301 0.198630 0.203857 0.204803 0.209635 0.217673 0.224391 0.225420 0.231288 0.236871 0.240149 0.242358 0.246598 0.250693 0.252829 0.259197 0.267924 0.268315 0.279161 0.283774 0.288990 0.289503 0.294077 0.302087 0.303676 0.309768 0.318917 0.321819 0.324836 0.330502 0.335892 0.338682 0.340515 0.351738 0.354520 0.356914 0.360587 0.366604 0.368995 0.374291 0.377717 0.379236 0.382838 0.385250 0.391485 0.399713 0.400780 0.403905 0.407586 0.412291 0.415853 0.420364 0.423297 0.426780 0.429455 0.439721 0.441570 0.449126 0.456296 0.461071 0.472076 0.473591 0.482862 0.489031 0.496873 0.503121 0.517275 0.518394 0.524003 0.534102 0.537155 0.546636 0.558247 0.564095 0.583066 0.611665 0.621202 0.624544 0.634404 0.638793 0.642684 0.654107 0.660842 0.680932 0.699030 0.723998 0.734747 0.745560 0.760010 0.773817 0.785841 0.792049 0.821657 0.851910 0.855116 0.862466 0.883949 0.895253 0.906879 0.911425 0.918525 0.928052 0.932586 0.941129 0.954456 0.955407 0.966160 0.981705 0.999391 1.000586 1.004815 1.015020 1.019283 1.020600 1.030883 1.050506 1.059293 1.071732 1.081417 1.084765 1.086201 1.102917 1.112471 1.122047 1.140121 1.148036 1.167601 1.174858 1.180997 1.186925 1.193296 1.200179 1.217817 1.229254 1.248352 1.259211 1.270368 1.280014 1.293812 1.318536 1.335182 1.383913 1.405053 1.427207 1.445568 1.501664 1.510450 1.534788 1.578099 1.631657 22.315699 22.381709 22.496024 22.539888 22.552052 22.562732 22.566234 22.588908 22.592780 22.601119 22.627022 22.652355 22.656914 22.663671 22.678152 22.687560 22.689348 22.694724 22.708674 22.733643 22.792462 22.804979 31.544000 31.559195 22.049065 22.049107 15.956932 15.957435 15.957393 15.957414 15.958358 15.956916 15.954944 15.954405 15.955575 15.955691 15.955701 15.955721 15.954918 15.955749 15.956368 15.954952 15.954066 15.954132 15.955050 15.958989 15.957630 15.957733 1.652841 1.782095 1.479253 1.495565 1.363366 1.492909 1.525444 1.463370 1.604880 1.638621 1.504587 1.551304 1.540065 1.480961 1.493163 1.493379 1.413717 1.450470 1.462300 1.254790 1.437166 1.277742 1.011300 1.111374 1.095555 1.079973 1.029734 1.227747 1.174920 1.195529 1.148165 1.296097 1.299264 1.312125 1.129982 1.178842 1.152936 1.177360 1.215105 1.198053 1.195908 1.187143 1.213422 1.224072 1.205850 1.079999 1.142301 1.180896 1.190579 1.255818 1.327800 1.276420 1.342990 1.292691 1.448920 1.330093 1.338871 1.350801 1.128858 1.149286 1.202382 1.226577 1.670063 1.645117 1.397982 1.374836 1.393437 1.453477 1.117767 1.356024 1.105177 1.084783 1.309483 1.334829 1.389736 1.320979 1.232450 1.275021 1.250352 1.193678 1.248294 1.166291 1.160574 1.161727 1.263725 1.206919 1.072819 1.234959 1.178351 1.256949 1.318745 1.179610 1.233000 1.177841 1.333666 1.132308 1.287139 1.110542 1.310313 1.243362 1.199130 1.182610 1.205148 1.454794 1.294507 1.316064 1.325232 1.345619 1.312935 1.339445 1.260669 1.242379 1.392499 1.159559 1.297754 1.517273 1.415974 1.578938 1.302034 1.265067 1.234684 1.401370 1.437916 1.290335 1.456477 1.543916 1.539340 1.534160 1.614228 1.590085 1.556220 1.591625 1.941409 2.002332 1.590138 1.814013 1.650486 1.760294 1.612604 1.829248 1.792939 1.750879 1.681582 1.928744 1.726340 1.952910 1.927480 2.019337 1.796074 1.778451 1.855600 1.849339 1.998590 1.645608 1.886537 1.907698 1.913344 1.964477 2.084137 1.944346 2.069977 1.943243 1.894825 2.068576 2.325738 2.146575 2.289870 2.192643 2.028923 2.147286 2.050970 1.770905 1.984684 2.074661 2.201907 1.867821 2.112907 2.137976 2.196152 2.508374 2.323499 2.905193 2.706949 2.012489 2.047980 2.036084 2.528041 2.459159 2.305032 2.221719 2.273870 2.434223 2.370261 2.299705 2.294461 2.787589 2.436511 2.848542 2.770888 2.707939 2.841762 2.782562 2.897533 2.938951 2.686002 2.997539 2.796653 2.914609 2.890165 2.968101 2.881516 2.974742 2.794107 2.931929 2.962028 2.770688 3.039009 2.991133 2.757871 2.666498 2.837307 2.604259 2.576145 2.639993 2.695303 2.645992 2.731482 2.634474 2.667847 2.681215 2.669711 2.730749 2.566501 2.741349 2.772401 2.640022 2.797306 3.018903 2.863492 2.741321 2.727248 2.859888 2.846431 2.801640 2.860028 2.917870 2.916543 2.950088 2.916703 3.037703 3.911764 3.817106 57.409106 57.406415 57.407638 57.410306 57.410779 57.408661 57.407418 57.412708 57.403627 57.400681 57.386132 57.398332 57.390241 57.394405 57.376912 57.392684 57.398242 57.390609 57.399714 57.391436 57.382444 57.385609 80.073192 80.072045 9.592662907065D+02 PT11486.200S 2017-11-22T01:38:33.000+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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15955 0.83070 0.84098 0.78585 0.91975 1.12697 0.92103 0.09416 0.32969 0.07115 1.15955 0.83069 0.84008 0.78844 0.91567 1.12749 0.92278 0.10479 0.31556 0.08883 1.17433 0.81409 0.72885 0.66116 0.86727 0.91876 0.84318 0.08171 0.17279 0.12522 1.17435 0.81413 0.73113 0.63841 0.88047 0.88872 0.85599 0.11601 0.16206 0.11994 1.17432 0.81413 0.72967 0.64595 0.88162 0.88900 0.86137 0.09231 0.15632 0.13049 1.17434 0.81414 0.73157 0.63353 0.86759 0.92033 0.83853 0.08968 0.17145 0.12257 1.17437 0.81415 0.73339 0.62776 0.82631 0.87093 0.92352 0.05871 0.14280 0.16898 1.17431 0.81407 0.72682 0.70932 0.83252 0.90477 0.90468 0.07872 0.28388 0.15246 1.17429 0.81420 0.72642 0.60342 0.86727 0.88580 0.90879 0.08419 0.14512 0.16257 1.17434 0.81380 0.75233 0.40536 0.84030 0.91769 0.84682 0.06000 -0.15355 0.02089 1.17428 0.81429 0.72390 0.60204 0.86969 0.88776 0.90502 0.07771 0.13934 0.15545 1.17437 0.81380 0.75621 0.41570 0.84068 0.89778 0.85643 0.02269 -0.10301 -0.01872 1.17436 0.81398 0.75387 0.52542 0.84911 0.92230 0.85817 0.19699 0.15325 0.17403 1.17417 0.81408 0.71461 0.77806 0.93810 0.87528 0.90130 0.26257 0.10261 0.18962 1.17423 0.81434 0.72656 0.67327 0.90389 0.90518 0.90970 0.19338 0.19814 0.20704 1.17434 0.81395 0.75212 0.54236 0.84681 0.92959 0.85815 0.21019 0.10722 0.13515 1.17437 0.81411 0.75338 0.52093 0.84032 0.92846 0.85792 0.11362 0.13156 0.12982 1.17438 0.81410 0.75435 0.52600 0.84614 0.91390 0.86457 0.18262 -0.01411 0.19022 1.17439 0.81388 0.75840 0.37629 0.92086 0.84668 0.82476 -0.23598 -0.00296 0.01393 1.17436 0.81402 0.75138 0.54135 0.92891 0.86178 0.84192 0.22474 0.13609 0.18702 1.17435 0.81386 0.75272 0.55589 0.92782 0.86993 0.83498 0.13699 0.15909 0.14991 1.17439 0.81412 0.75532 0.50807 0.92538 0.86297 0.83365 0.04530 0.16402 0.15353 1.17438 0.81407 0.75431 0.51652 0.93337 0.85656 0.83348 0.14475 0.07522 0.14296 1.17438 0.81415 0.75420 0.52433 0.91370 0.86642 0.84345 -0.00459 0.17082 0.20066 0.51425 0.28089 0.51424 0.29020 0.51232 0.29374 0.51425 0.28166 0.51249 0.28645 0.51124 0.25593 0.51452 0.28469 0.51191 0.29180 0.51439 0.28460 0.51521 0.30146 0.51423 0.27286 0.51258 0.26794 0.51661 0.28704 0.51104 0.27653 0.51470 0.29105 0.51482 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0.51629 0.25828 0.51627 0.25873 0.51674 0.25201 0.51548 0.23986 0.51653 0.26125 0.51654 0.26232 0.51625 0.25873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070613 -0.086303 -0.371286 -0.374977 -0.372105 -0.365434 -0.327006 -0.559462 -0.376074 0.314326 -0.346622 0.308609 -0.423498 -0.711659 -0.693427 -0.368602 -0.257022 -0.245207 0.512977 -0.465788 -0.374893 -0.225693 -0.232340 -0.250860 0.208063 0.180117 0.186986 0.204433 0.190326 0.225927 0.200969 0.190090 0.199040 0.171185 0.203101 0.220588 0.195024 0.207009 0.193396 0.192705 0.235776 0.220047 0.263530 0.215960 0.209026 0.211668 0.243280 0.225430 0.224997 0.231247 0.244656 0.222217 0.221138 0.225028 0.00000 -3.01719329e-01 -2.48660998e-02 1.85456410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7669 -0.0632 0.4714 0.9024 -142.0027 -141.9544 -140.7369 -0.0601 0.6210 -0.4488 -0.4380 -0.3897 0.8278 -0.0601 0.6210 -0.4488 53.1105 -6.8229 42.1184 42.8401 36.3102 0.5546 16.1856 11.5423 -13.8988 4.8073 -10372.9750 -3369.5409 -1709.5172 -116.9961 325.1402 -127.1624 356.6615 432.9895 419.5645 -2266.9225 -2012.5995 -820.8547 218.1951 77.4618 -86.9320 0 -964.4857658 7.336E-9 8.373E-6 -0.3256773,-0.2897695,0.6154468,-0.0446614,0.4616941,-0.3336535 C01 [X(C22H30N2)] -0.3017193 -0.0248661 0.1854564 @ 0.000009716 0.000010868 0.000006439 -0.000005594 -0.000004359 0.000003148 -0.000020006 0.000005735 0.000006413 -0.000017898 0.000009554 -0.000014556 0.000011240 0.000003165 -0.000000564 0.000014197 -0.000005696 -0.000003285 0.000021312 0.000010539 0.000005795 0.000013487 0.000002901 0.000008926 -0.000024504 -0.000002529 -0.000006138 0.000003018 -0.000020449 -0.000007164 0.000005927 0.000002944 0.000004198 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0.000008850 0.000007312 -0.000000723 0.000009412 0.000002645 0.000002933 0.000009182 0.000005521 -0.000004602 -0.000000977 0.000000674 0.000012065 -0.000003916 0.000008727 0.000008316 0.000009878 -0.000007197 -0.000002577 0.000009212 0.000005454 -0.000001747 0.000008716 0.000003561 -0.000002361 0.000008590 0.000004884 -0.000000697 -0.000002945 -0.000002312 -0.000005455 -0.000004013 -0.000005759 -0.000005332 -0.000008422 -0.000005825 0.000007043 -0.000006131 -0.000005585 0.000004453 0.000001844 0.000001853 0.000006424 -0.000004464 -0.000003379 0.000002293 -0.000002471 -0.000002073 0.000005650 -0.000001041 0.000000690 292.24879999999985 AuxInfo=1/0/N:15,11,9,24,22,23,18,17,20,21,16,13,7,3,4,5,6,14,8,19,12,10,1,2/E:(5,6)(9,10)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3/rA:54NNCCCCCCCC3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s10;s12;s11;s12;s13;s16s17;s14;s19;s19;s20;s21;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000216740 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:15,11,9,24,22,23,18,17,20,21,16,13,7,3,4,5,6,14,8,19,12,10,1,2/E:(5,6)(9,10)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3/rA:54NNCCCCCCCC3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s10;s12;s11;s12;s13;s16s17;s14;s19;s19;s20;s21;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6126.inp" -scrdir="/scratch/" chk=000216740-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 000216740 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000402 0.000076 0.082474 0.023513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1988.0843036812 300 696 300 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H30N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 AuxInfo=1/0/N:15,11,9,24,22,23,18,17,20,21,16,13,7,3,4,5,6,14,8,19,12,10,1,2/E:(5,6)(9,10)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.3,21.3,22.3/rA:54NNCCCCCCCC3CC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s10;s12;s11;s12;s13;s16s17;s14;s19;s19;s20;s21;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893087 0.1218968 0.0995375 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17564 LenP2D= 53487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -964.083192824531 -964.228653371702 -0.145460547170 -964.478459603348 -0.249806231646 -964.478191343483 0.000268259864 -964.485150088703 -0.006958745220 -964.485408163640 -0.000258074936 -964.485439467008 -0.000031303368 -964.485612988594 -0.000173521586 -964.485622148225 -0.000009159632 -964.485619666593 0.000002481632 -964.485622706987 -0.000003040394 -964.485622769313 -0.000000062325 -964.485622771586 -0.000000002273 -964.485622771926 -0.000000000340 -964.485622772005 -0.000000000078 -964.485622772007 -0.000000000003 -964.485622772 16 9.592670934370e+02 -6.214891786481e+03 2.303054766591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.89D+02 8.37D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 8.85D+01 1.64D+00. 162 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.23D-01 4.47D-02. 162 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.22D-05 5.81D-04. 77 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.21D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.22D-12 7.75D-08. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 8.58D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 731 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.599 8.469 264.113 -3.986 4.070 204.940 414.127 45.849 464.635 -4.399 5.203 379.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9119.800S 2017-11-22T02:16:47.000+01:00 -13.98950 -13.98344 -9.92225 -9.91606 -9.91353 -9.91224 -9.91204 -9.91202 -9.90886 -9.90736 -9.90726 -9.89963 -9.89962 -9.89932 -9.89890 -9.89874 -9.89834 -9.89688 -9.89446 -9.89344 -9.89173 -9.88968 -9.88496 -9.87957 -0.85549 -0.81940 -0.77669 -0.76565 -0.71294 -0.70670 -0.69116 -0.68581 -0.66573 -0.66312 -0.65549 -0.62352 -0.60549 -0.58182 -0.57220 -0.54230 -0.54040 -0.53556 -0.51861 -0.51202 -0.50533 -0.48567 -0.45411 -0.44716 -0.43959 -0.42490 -0.41839 -0.40772 -0.40652 -0.40354 -0.40171 -0.39681 -0.38744 -0.38184 -0.37768 -0.36522 -0.36492 -0.36347 -0.35563 -0.35522 -0.35110 -0.33888 -0.33685 -0.32864 -0.32722 -0.31488 -0.30827 -0.30366 -0.30262 -0.30114 -0.29890 -0.29413 -0.28976 -0.28576 -0.28212 -0.28048 -0.27489 -0.27220 -0.22079 -0.21749 -0.21499 -0.20356 -0.16652 -0.16071 -0.03724 -0.03219 -0.03070 -0.02429 0.07236 0.07395 0.08255 0.08867 0.09444 0.09845 0.10096 0.10329 0.10678 0.11192 0.11339 0.12613 0.12699 0.13127 0.13190 0.13657 0.13990 0.14156 0.14402 0.14466 0.14838 0.15133 0.15548 0.15649 0.16316 0.16460 0.16717 0.17607 0.17711 0.18158 0.18209 0.18702 0.19013 0.19124 0.19430 0.19863 0.20386 0.20480 0.20964 0.21767 0.22439 0.22542 0.23129 0.23687 0.24015 0.24236 0.24660 0.25070 0.25283 0.25920 0.26794 0.26831 0.27916 0.28377 0.28897 0.28951 0.29410 0.30209 0.30370 0.30977 0.31892 0.32182 0.32482 0.33050 0.33590 0.33870 0.34051 0.35175 0.35454 0.35692 0.36058 0.36661 0.36901 0.37429 0.37772 0.37928 0.38283 0.38527 0.39152 0.39973 0.40078 0.40391 0.40759 0.41232 0.41585 0.42037 0.42329 0.42679 0.42945 0.43977 0.44162 0.44912 0.45630 0.46108 0.47210 0.47359 0.48287 0.48905 0.49687 0.50313 0.51728 0.51840 0.52402 0.53410 0.53717 0.54666 0.55824 0.56411 0.58309 0.61167 0.62122 0.62456 0.63440 0.63880 0.64270 0.65412 0.66088 0.68093 0.69904 0.72401 0.73476 0.74556 0.76002 0.77382 0.78588 0.79205 0.82172 0.85193 0.85515 0.86248 0.88398 0.89525 0.90688 0.91143 0.91852 0.92805 0.93259 0.94114 0.95446 0.95541 0.96618 0.98170 0.99939 1.00059 1.00482 1.01503 1.01928 1.02059 1.03090 1.05054 1.05931 1.07174 1.08141 1.08476 1.08620 1.10291 1.11248 1.12202 1.14012 1.14804 1.16761 1.17485 1.18099 1.18693 1.19329 1.20019 1.21783 1.22925 1.24837 1.25922 1.27036 1.28001 1.29380 1.31852 1.33518 1.38391 1.40504 1.42721 1.44556 1.50167 1.51044 1.53479 1.57810 1.63169 22.31571 22.38172 22.49602 22.53989 22.55206 22.56274 22.56624 22.58892 22.59278 22.60111 22.62703 22.65236 22.65691 22.66367 22.67815 22.68757 22.68935 22.69473 22.70868 22.73365 22.79247 22.80498 31.54403 31.55921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070435 -0.086225 -0.371261 -0.374949 -0.371906 -0.365511 -0.327157 -0.559604 -0.376149 0.314447 -0.346628 0.308642 -0.423534 -0.711759 -0.693437 -0.368830 -0.256930 -0.245180 0.513075 -0.465918 -0.374816 -0.225711 -0.232328 -0.250802 0.208024 0.180085 0.186943 0.204420 0.190323 0.225858 0.200977 0.190049 0.199084 0.171185 0.203109 0.220607 0.195048 0.207039 0.193399 0.192716 0.235806 0.220069 0.263516 0.215965 0.209039 0.211674 0.243342 0.225412 0.225006 0.231258 0.244624 0.222206 0.221136 0.224988 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.070435 -0.086225 0.016848 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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|A|A|A|A|A|A -27.7345 12.0885 21.1731 31.2555 37.9481 54.7163 57.8375 69.1563 80.2511 110.2536 132.0521 150.1414 198.5459 203.7114 215.7046 227.8471 240.7255 262.2274 265.3404 281.6691 315.8165 332.1457 336.1385 394.9965 399.1759 403.9481 433.7907 448.7035 461.6194 479.0650 483.8108 520.5277 559.7042 604.5392 617.6028 617.8686 623.1584 703.1254 728.8052 734.2984 737.8339 750.8522 766.1811 789.2433 793.1593 798.1268 819.6678 844.8212 848.7632 852.8874 879.8561 896.9775 915.2986 923.1881 939.1961 943.0081 960.0312 974.8841 984.4985 989.9958 991.0612 992.3909 997.2511 1008.6278 1026.1024 1040.3983 1047.3047 1057.1014 1074.9802 1080.1950 1087.4402 1100.6939 1106.0017 1114.2554 1130.1584 1140.5685 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