Gaussian 09 GINC-KIMIK2025 CBGUSER 000216145 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:10,25,23,24,17,20,11,15,16,12,14,13,8,18,19,21,22,5,9,6,7,4,3,2,1/E:(3,4)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:53ONNCCC3C3CC3CCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s8;s6;s3s11;s7;s9;s9;s12;s3;s3;s14s17;s1s18;s1s19;s15;s16;s23s24;s5;s5;s8;s8;s10;s10;s10;s11;s11;s13;s13;s12;s14;s15;s16;s18;s18;s19;s19;s17;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25384.inp" -scrdir="/scratch/" chk=000216145.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 000216145 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 21 22 5 7 8 13 18 19 5 6 9 10 26 27 7 12 14 11 28 29 15 16 30 31 32 13 33 34 17 37 35 36 20 38 23 39 24 40 20 45 21 41 42 22 43 44 46 47 48 49 50 25 51 25 52 53 1.4426 1.4423 1.5045 1.4216 1.4887 1.5013 1.5005 1.5013 1.5759 1.5207 1.5219 1.5334 1.1053 1.1094 1.4263 1.3823 1.396 1.5395 1.1115 1.1151 1.4047 1.4028 1.0971 1.0971 1.0947 1.5376 1.1069 1.109 1.408 1.0882 1.1108 1.1145 1.4034 1.0838 1.3965 1.0918 1.3982 1.0886 1.395 1.0863 1.5364 1.1111 1.1113 1.537 1.1112 1.1107 1.0897 1.1041 1.1037 1.1038 1.1041 1.3986 1.0886 1.3973 1.0883 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 21 5 5 7 13 13 18 5 5 5 6 6 9 2 2 2 4 4 26 4 4 7 2 2 6 2 2 2 11 11 28 4 4 15 4 4 4 30 30 31 8 8 8 13 13 33 6 6 17 3 3 3 11 11 35 7 7 20 9 9 23 9 9 24 12 12 20 3 3 3 21 21 41 3 3 3 22 22 43 14 14 17 1 1 1 18 18 47 1 1 1 19 19 49 15 15 25 16 16 25 23 23 24 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 22 7 8 8 18 19 19 6 9 10 9 10 10 4 26 27 26 27 27 7 12 12 6 14 14 11 28 29 28 29 29 15 16 16 30 31 32 31 32 32 13 33 34 33 34 34 17 37 37 11 35 36 35 36 36 20 38 38 23 39 39 24 40 40 20 45 45 21 41 42 41 42 42 22 43 44 43 44 44 17 46 46 18 47 48 47 48 48 19 49 50 49 50 50 25 51 51 25 52 52 24 53 53 112.2967 108.073 116.5941 118.947 111.2028 110.4515 109.5284 102.7155 108.7063 110.9153 112.5392 109.2043 112.3577 106.8709 112.5012 107.2994 111.494 111.3844 107.2634 110.2187 129.4492 120.3262 111.2826 127.6147 120.9366 109.4148 111.37 110.5241 109.7625 109.1179 106.5955 119.9813 121.0661 118.9169 111.0337 110.9216 112.2847 106.9997 107.68 107.6906 112.246 108.9811 109.86 110.4792 108.659 106.4498 118.9118 120.778 120.3102 110.4096 112.9705 108.5694 109.7167 108.5084 106.4955 117.8641 121.3368 120.7944 120.5213 119.8556 119.6229 120.4796 120.3732 119.1473 120.5475 119.4115 120.041 108.6842 108.2825 112.9289 109.9059 109.749 107.2525 108.6389 112.9881 108.3629 109.7313 109.7375 107.3389 121.4064 118.9592 119.6344 110.5785 108.915 102.3715 111.7904 112.3139 110.4426 110.6958 102.38 108.9043 112.2597 111.7333 110.4474 120.2294 119.7835 119.9871 120.2673 119.7523 119.9805 119.5784 120.1855 120.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 21 21 21 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 4 4 12 12 4 4 7 7 2 2 6 6 2 2 2 28 28 28 29 29 29 4 4 16 16 4 4 15 15 8 8 8 33 33 33 34 34 34 6 6 37 37 7 7 38 38 9 9 39 39 9 9 40 40 12 12 45 45 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 15 15 51 51 16 16 52 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 22 22 22 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 18 47 48 19 49 50 4 26 27 4 26 27 6 14 6 14 11 28 29 11 28 29 11 35 36 11 35 36 21 41 42 21 41 42 22 43 44 22 43 44 2 26 27 2 26 27 2 26 27 7 12 7 12 7 12 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 2 14 2 14 17 37 17 37 20 38 20 38 13 33 34 13 33 34 13 33 34 23 39 23 39 24 40 24 40 3 35 36 3 35 36 3 35 36 20 45 20 45 17 46 17 46 25 51 25 51 25 52 25 52 14 46 14 46 1 47 48 1 47 48 1 47 48 1 49 50 1 49 50 1 49 50 24 53 24 53 23 53 23 53 -58.251 64.9653 -178.0891 58.1926 178.0273 -65.0219 8.7818 -113.9059 128.3546 145.8974 23.2097 -94.5299 -9.4312 175.271 -145.372 39.3302 123.4384 -115.0355 3.257 -104.2343 17.2918 135.5843 -75.802 47.4748 165.3616 162.3726 -74.3506 43.5363 178.3194 58.9623 -59.6514 -59.3197 -178.6769 62.7095 -178.0225 59.9637 -58.8471 59.1695 -62.8443 178.345 -4.9635 118.3507 -121.8656 114.4607 -122.2251 -2.4414 -121.5294 1.7847 121.5685 -0.4683 -179.576 -117.1874 63.705 117.3147 -61.7929 -84.8798 92.922 28.2073 -153.9909 151.9722 -30.226 63.8183 -177.3423 -56.7946 -48.6789 70.1604 -169.2918 -174.2817 -55.4424 65.1054 6.2055 -178.1363 -174.5928 1.0654 178.4193 -1.5611 -0.6105 179.409 174.0119 -5.209 -0.8789 179.9003 -76.1298 161.1575 44.8855 161.3792 38.6665 -77.6055 44.9084 -77.8043 165.9237 178.7906 -1.0491 0.9416 -178.898 -178.758 1.2571 -0.9332 179.0819 -66.7423 168.1104 52.1311 55.12 -70.0272 173.9935 171.5538 46.4066 -69.5727 0.0182 -179.9302 179.9987 0.0504 0.2828 -179.6949 179.5081 -0.4696 -0.3609 179.6825 179.4791 -0.4775 0.3451 -179.6748 -179.6699 0.3103 0.1494 -179.873 -179.9026 0.075 58.1025 -63.4312 171.7722 176.4393 54.9057 -69.891 -65.841 172.6253 47.8287 -57.8923 -171.6124 63.6705 66.0835 -47.6367 -172.3537 -176.2023 70.0776 -54.6394 -0.2411 179.8507 179.7154 -0.1928 0.2492 -179.8426 -179.7309 0.1773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18092 LenP2D= 55602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00251 0.00325 0.00400 0.00445 0.00533 0.00578 0.00617 0.00750 0.00915 0.01186 0.01290 0.01383 0.01753 0.01836 0.01927 0.02053 0.02062 0.02085 0.02095 0.02105 0.02106 0.02118 0.02123 0.02130 0.02139 0.02163 0.02187 0.02262 0.02296 0.03079 0.03703 0.04116 0.04263 0.04421 0.04772 0.04911 0.04958 0.05062 0.05195 0.05345 0.05385 0.05439 0.05497 0.05574 0.05687 0.05835 0.06016 0.06208 0.06300 0.07923 0.08166 0.08375 0.08577 0.08624 0.08906 0.09045 0.09251 0.09512 0.09954 0.10877 0.11639 0.11769 0.12146 0.12744 0.13005 0.13172 0.13554 0.14569 0.15633 0.15926 0.15973 0.15997 0.15999 0.16001 0.16003 0.16014 0.16033 0.16058 0.16084 0.16199 0.16321 0.17675 0.18778 0.19056 0.21721 0.21975 0.22001 0.22023 0.22165 0.22593 0.22901 0.23611 0.23935 0.24299 0.24830 0.25509 0.25725 0.27495 0.28075 0.28880 0.28942 0.29446 0.29738 0.30682 0.31273 0.31518 0.32001 0.32083 0.32233 0.32371 0.32453 0.32485 0.32511 0.32540 0.32607 0.32735 0.32865 0.33021 0.33121 0.33213 0.33250 0.33292 0.33374 0.33941 0.34038 0.34365 0.34425 0.34803 0.34855 0.34974 0.35011 0.35033 0.35113 0.35217 0.35272 0.35440 0.35658 0.37489 0.38213 0.39727 0.40787 0.41598 0.41670 0.42134 0.43857 0.44560 0.45373 0.45709 0.45844 0.46044 0.47215 0.48941 RFO step: Lambda=-3.45667084D-08. 1 2 0.00113417 0.00000043 0.00000022 0.00000010 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 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.78049 2.78436 2.80262 2.63913 2.76313 2.80819 2.80781 2.81264 2.98366 2.90743 2.93537 2.93017 2.10612 2.08491 2.69837 2.64569 2.67679 2.93094 2.10128 2.08645 2.67838 2.68780 2.08691 2.08736 2.08793 2.91551 2.09474 2.09236 2.69003 2.07249 2.11686 2.09018 2.67884 2.06945 2.67407 2.06870 2.66761 2.07292 2.67335 2.06917 2.90636 2.08957 2.11675 2.90230 2.11542 2.09029 2.07243 2.10190 2.08393 2.08364 2.10209 2.66890 2.07150 2.67419 2.07172 2.07082 1.91274 1.90945 2.14279 2.18723 1.97632 1.94841 1.91635 1.75888 1.90793 1.94425 1.96013 1.95673 1.92960 1.82172 1.92685 1.93271 1.91519 1.97103 1.89579 1.90593 2.27612 2.10037 1.92191 2.25210 2.10914 1.97357 1.92818 1.87904 1.90882 1.89212 1.87924 2.13798 2.08628 2.05846 1.92322 1.93394 1.95205 1.88917 1.88691 1.87647 1.96724 1.89566 1.91583 1.94386 1.87963 1.85843 2.08602 2.10194 2.09522 1.98373 1.94335 1.87186 1.90386 1.88547 1.87112 2.06045 2.12131 2.10136 2.11155 2.08373 2.08789 2.11670 2.09163 2.07485 2.09013 2.09655 2.09650 1.92084 1.91316 1.93986 1.90153 1.90628 1.88139 1.92083 1.94312 1.90279 1.90154 1.91162 1.88342 2.12014 2.07754 2.08549 1.94533 1.91426 1.84086 1.90901 1.94033 1.91302 1.94245 1.84055 1.91288 1.94114 1.91247 1.91314 2.10267 2.08637 2.09414 2.09706 2.09063 2.09550 2.07990 2.10248 2.10080 -1.00111 1.11562 -3.10883 1.00351 3.11042 -1.11475 0.41056 -1.64636 2.53657 -3.02969 1.19658 -0.90368 -0.23000 2.90236 -3.06353 0.06882 2.06849 -2.06885 -0.02122 -1.42016 0.72570 2.77333 -1.21328 0.94522 2.98718 2.89644 -1.22825 0.81371 3.08907 0.99800 -1.07999 -1.00335 -3.09442 1.11078 -3.06914 1.10374 -0.97215 1.00740 -1.10291 3.10439 -0.41071 1.65418 -2.51127 1.65635 -2.56194 -0.44420 -2.48916 -0.42427 1.69347 0.29400 -2.89054 -1.73468 1.36396 2.36340 -0.82114 -1.90393 1.20400 0.03296 3.14088 2.23285 -0.94241 1.05120 -3.14158 -1.04815 -0.90503 1.18537 -3.00439 -3.10683 -1.01643 1.07699 -0.05850 3.09145 3.12098 -0.01225 -3.09497 0.04328 -0.00037 3.13787 -3.11766 0.01182 0.01383 -3.13987 -0.99546 3.12506 1.09962 3.13117 0.96851 -1.05693 1.08672 -1.07595 -3.10139 3.11498 -0.03121 0.00655 -3.13964 -3.11870 0.02544 -0.00926 3.13489 -0.97415 3.12921 1.10081 1.16165 -1.01818 -3.04658 -3.08996 1.01340 -1.01500 0.01091 -3.13429 -3.12735 0.01063 -0.00315 3.13296 -3.13278 0.00333 -0.00075 3.14083 -3.13774 0.00384 0.00615 -3.13250 -3.13797 0.00657 -0.00920 3.13789 3.13600 -0.00009 1.01191 -1.10788 3.06033 3.11002 0.99024 -1.12474 -1.12220 3.04120 0.92622 -1.01669 -3.06341 1.10181 1.11838 -0.92834 -3.04630 -3.10834 1.12813 -0.98984 -0.00256 3.13771 3.13905 -0.00387 -0.00010 -3.14038 3.13854 -0.00174 0.00002 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00005 0.00002 0.00012 -0.00013 0.00004 -0.00011 0.00010 0.00000 -0.00002 0.00000 0.00009 -0.00002 -0.00002 -0.00003 -0.00005 0.00009 -0.00009 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00008 0.00001 0.00001 -0.00006 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00006 0.00001 0.00000 -0.00007 0.00002 0.00008 0.00003 -0.00011 0.00005 -0.00008 0.00001 0.00004 -0.00005 -0.00005 -0.00003 -0.00004 0.00002 0.00003 0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00005 -0.00004 -0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00064 0.00072 0.00062 -0.00021 -0.00013 -0.00023 -0.00040 -0.00033 0.00037 0.00045 0.00080 0.00093 0.00101 -0.00014 -0.00002 0.00007 0.00016 0.00014 0.00013 -0.00021 -0.00023 -0.00025 -0.00034 -0.00036 -0.00029 0.00006 0.00004 0.00011 0.00025 0.00032 0.00034 -0.00009 -0.00002 0.00000 -0.00061 -0.00058 -0.00072 -0.00092 -0.00089 -0.00103 -0.00068 -0.00065 -0.00079 0.00038 0.00015 0.00061 0.00039 0.00046 0.00024 0.00074 0.00039 0.00048 0.00012 0.00056 0.00021 0.00021 0.00016 0.00019 0.00022 0.00018 0.00020 0.00028 0.00024 0.00026 -0.00001 -0.00008 0.00019 0.00012 0.00016 0.00011 -0.00009 -0.00014 -0.00016 -0.00015 -0.00007 -0.00006 -0.00047 -0.00053 -0.00052 -0.00056 -0.00061 -0.00061 -0.00060 -0.00065 -0.00065 -0.00018 -0.00020 0.00017 0.00015 0.00011 0.00004 -0.00023 -0.00030 -0.00036 -0.00035 -0.00029 -0.00026 -0.00026 -0.00020 -0.00024 -0.00023 -0.00017 0.00001 0.00002 0.00006 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00003 0.00010 0.00008 0.00017 0.00015 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00001 -0.00013 -0.00007 -0.00002 -0.00013 -0.00014 -0.00009 -0.00021 0.00008 0.00013 0.00007 0.00012 0.00017 0.00012 -0.00001 0.00004 -0.00001 -0.00014 -0.00005 -0.00013 -0.00004 0.00009 -0.00001 0.00011 0.00002 2.78057 2.78439 2.80258 2.63927 2.76321 2.80813 2.80774 2.81251 2.98366 2.90737 2.93535 2.93012 2.10615 2.08490 2.69839 2.64569 2.67676 2.93086 2.10127 2.08647 2.67834 2.68785 2.08690 2.08737 2.08790 2.91554 2.09474 2.09236 2.69000 2.07249 2.11685 2.09019 2.67884 2.06945 2.67410 2.06871 2.66758 2.07292 2.67336 2.06917 2.90633 2.08958 2.11675 2.90233 2.11544 2.09030 2.07243 2.10187 2.08393 2.08364 2.10207 2.66886 2.07150 2.67423 2.07171 2.07082 1.91275 1.90929 2.14298 2.18696 1.97641 1.94860 1.91646 1.75880 1.90784 1.94434 1.95993 1.95680 1.92980 1.82169 1.92692 1.93284 1.91511 1.97097 1.89576 1.90590 2.27613 2.10037 1.92188 2.25211 2.10916 1.97348 1.92823 1.87906 1.90893 1.89199 1.87928 2.13786 2.08638 2.05846 1.92320 1.93393 1.95214 1.88915 1.88689 1.87644 1.96719 1.89575 1.91574 1.94388 1.87967 1.85843 2.08599 2.10192 2.09527 1.98368 1.94337 1.87194 1.90386 1.88548 1.87107 2.06042 2.12133 2.10137 2.11157 2.08374 2.08787 2.11668 2.09165 2.07485 2.09015 2.09659 2.09645 1.92086 1.91314 1.93991 1.90155 1.90628 1.88132 1.92085 1.94320 1.90283 1.90143 1.91167 1.88334 2.12015 2.07758 2.08544 1.94528 1.91424 1.84082 1.90903 1.94036 1.91309 1.94242 1.84053 1.91288 1.94114 1.91250 1.91316 2.10265 2.08634 2.09419 2.09707 2.09066 2.09545 2.07990 2.10252 2.10076 -1.00114 1.11556 -3.10884 1.00353 3.11041 -1.11475 0.41119 -1.64564 2.53719 -3.02990 1.19645 -0.90390 -0.23040 2.90203 -3.06316 0.06927 2.06929 -2.06792 -0.02020 -1.42029 0.72568 2.77340 -1.21313 0.94535 2.98730 2.89622 -1.22848 0.81347 3.08873 0.99764 -1.08028 -1.00329 -3.09437 1.11089 -3.06890 1.10406 -0.97180 1.00731 -1.10292 3.10440 -0.41133 1.65360 -2.51199 1.65543 -2.56283 -0.44523 -2.48985 -0.42492 1.69268 0.29437 -2.89039 -1.73407 1.36435 2.36386 -0.82091 -1.90319 1.20438 0.03344 3.14100 2.23342 -0.94220 1.05141 -3.14141 -1.04797 -0.90482 1.18555 -3.00420 -3.10655 -1.01619 1.07726 -0.05851 3.09137 3.12117 -0.01213 -3.09481 0.04338 -0.00046 3.13773 -3.11782 0.01167 0.01375 -3.13993 -0.99594 3.12453 1.09910 3.13061 0.96789 -1.05754 1.08612 -1.07660 -3.10203 3.11480 -0.03141 0.00671 -3.13949 -3.11859 0.02548 -0.00948 3.13459 -0.97450 3.12886 1.10052 1.16139 -1.01843 -3.04678 -3.09020 1.01316 -1.01518 0.01092 -3.13428 -3.12729 0.01070 -0.00315 3.13297 -3.13279 0.00333 -0.00074 3.14083 -3.13771 0.00386 0.00625 -3.13242 -3.13780 0.00672 -0.00917 3.13791 3.13603 -0.00007 1.01185 -1.10788 3.06020 3.10996 0.99022 -1.12488 -1.12234 3.04111 0.92601 -1.01661 -3.06328 1.10189 1.11850 -0.92817 -3.04618 -3.10835 1.12817 -0.98985 -0.00270 3.13766 3.13891 -0.00391 -0.00002 -3.14038 3.13864 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004300 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.645221e-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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 21 22 5 7 8 13 18 19 5 6 9 10 26 27 7 12 14 11 28 29 15 16 30 31 32 13 33 34 17 37 35 36 20 38 23 39 24 40 20 45 21 41 42 22 43 44 46 47 48 49 50 25 51 25 52 53 1.4714 1.4734 1.4831 1.3966 1.4622 1.486 1.4858 1.4884 1.5789 1.5385 1.5533 1.5506 1.1145 1.1033 1.4279 1.4 1.4165 1.551 1.1119 1.1041 1.4173 1.4223 1.1043 1.1046 1.1049 1.5428 1.1085 1.1072 1.4235 1.0967 1.1202 1.1061 1.4176 1.0951 1.4151 1.0947 1.4116 1.0969 1.4147 1.095 1.538 1.1058 1.1201 1.5358 1.1194 1.1061 1.0967 1.1123 1.1028 1.1026 1.1124 1.4123 1.0962 1.4151 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 21 5 5 7 13 13 18 5 5 5 6 6 9 2 2 2 4 4 26 4 4 7 2 2 6 2 2 2 11 11 28 4 4 15 4 4 4 30 30 31 8 8 8 13 13 33 6 6 17 3 3 3 11 11 35 7 7 20 9 9 23 9 9 24 12 12 20 3 3 3 21 21 41 3 3 3 22 22 43 14 14 17 1 1 1 18 18 47 1 1 1 19 19 49 15 15 25 16 16 25 23 23 24 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 22 7 8 8 18 19 19 6 9 10 9 10 10 4 26 27 26 27 27 7 12 12 6 14 14 11 28 29 28 29 29 15 16 16 30 31 32 31 32 32 13 33 34 33 34 34 17 37 37 11 35 36 35 36 36 20 38 38 23 39 39 24 40 40 20 45 45 21 41 42 41 42 42 22 43 44 43 44 44 17 46 46 18 47 48 47 48 48 19 49 50 49 50 50 25 51 51 25 52 52 24 53 53 109.5917 109.4032 122.7731 125.3189 113.235 111.6359 109.7986 100.7763 109.3165 111.3973 112.3073 112.1123 110.5579 104.377 110.4003 110.7362 109.7325 112.9315 108.6206 109.2016 130.4122 120.3421 110.1172 129.0358 120.8449 113.0772 110.4767 107.661 109.3672 108.4106 107.6723 122.497 119.5351 117.9409 110.1926 110.8063 111.8441 108.2414 108.1122 107.5137 112.7144 108.6134 109.7691 111.3752 107.6951 106.4804 119.52 120.4322 120.0475 113.6595 111.3458 107.2498 109.083 108.0292 107.2074 118.0552 121.542 120.3992 120.983 119.3892 119.6273 121.2779 119.8418 118.8801 119.7557 120.1232 120.1207 110.0559 109.6162 111.1456 108.9499 109.222 107.7955 110.0555 111.3324 109.0221 108.9504 109.5275 107.9118 121.4752 119.0342 119.4899 111.4592 109.6793 105.4735 109.378 111.1726 109.6081 111.2943 105.456 109.6002 111.219 109.5763 109.6146 120.4742 119.5404 119.9854 120.1526 119.7841 120.063 119.1695 120.4633 120.3671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 21 21 21 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 4 4 12 12 4 4 7 7 2 2 6 6 2 2 2 28 28 28 29 29 29 4 4 16 16 4 4 15 15 8 8 8 33 33 33 34 34 34 6 6 37 37 7 7 38 38 9 9 39 39 9 9 40 40 12 12 45 45 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 15 15 51 51 16 16 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 21 21 21 22 22 22 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 18 47 48 19 49 50 4 26 27 4 26 27 6 14 6 14 11 28 29 11 28 29 11 35 36 11 35 36 21 41 42 21 41 42 22 43 44 22 43 44 2 26 27 2 26 27 2 26 27 7 12 7 12 7 12 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 2 14 2 14 17 37 17 37 20 38 20 38 13 33 34 13 33 34 13 33 34 23 39 23 39 24 40 24 40 3 35 36 3 35 36 3 35 36 20 45 20 45 17 46 17 46 25 51 25 51 25 52 25 52 14 46 14 46 1 47 48 1 47 48 1 47 48 1 49 50 1 49 50 1 49 50 24 53 24 53 23 53 23 -57.3592 63.9203 -178.1226 57.4967 178.2139 -63.8707 23.5231 -94.3294 145.335 -173.5887 68.5588 -51.7768 -13.1778 166.293 -175.5275 3.9433 118.5157 -118.5362 -1.2155 -81.3689 41.5793 158.8999 -69.5159 54.1569 171.1527 165.9537 -70.3735 46.6224 176.9906 57.1811 -61.8788 -57.4875 -177.297 63.6431 -175.8489 63.2397 -55.6999 57.7196 -63.1918 177.8686 -23.5322 94.7776 -143.8849 94.9021 -146.7881 -25.4506 -142.6185 -24.3088 97.0288 16.8448 -165.6159 -99.39 78.1492 135.4127 -47.048 -109.0869 68.9838 1.8884 179.9591 127.9331 -53.9962 60.2295 -179.999 -60.0548 -51.8546 67.9168 -172.139 -178.0085 -58.237 61.7072 -3.3517 177.1271 178.8191 -0.7021 -177.3286 2.4796 -0.0214 179.7868 -178.629 0.6773 0.7922 -179.9015 -57.0357 179.0528 63.0037 179.4028 55.4913 -60.5577 62.2643 -61.6472 -177.6963 178.475 -1.788 0.375 -179.8879 -178.6886 1.4577 -0.5304 179.6158 -55.8145 179.2904 63.0717 66.5578 -58.3373 -174.5561 -177.0416 58.0633 -58.1554 0.6249 -179.5818 -179.1839 0.6093 -0.1805 179.5056 -179.4951 0.191 -0.043 179.9562 -179.7795 0.2197 0.3525 -179.4789 -179.7924 0.3762 -0.5272 179.788 179.6796 -0.0052 57.9781 -63.4766 175.3439 178.1913 56.7365 -64.443 -64.2973 174.248 53.0685 -58.252 -175.5204 63.1293 64.0785 -53.1898 -174.5402 -178.0949 64.6368 -56.7135 -0.1466 179.7776 179.8542 -0.2216 -0.006 -179.9303 179.8249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1212 -0.0984 -0.1535 0.2190 -166.6280 -139.6391 -145.9820 -7.7264 4.0196 -2.4227 -15.8783 11.1106 4.7677 -7.7264 4.0196 -2.4227 -154.7309 24.8075 0.6785 9.3460 -35.1908 31.9848 -8.4376 17.2121 8.9451 6.1181 -11381.4356 -3665.0095 -1119.8292 391.6801 586.5510 433.7787 -53.3009 349.3597 18.7759 -2178.0409 -1892.9813 -809.1430 10.0241 48.2235 121.6318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:10,25,23,24,17,20,11,15,16,12,14,13,8,18,19,21,22,5,9,6,7,4,3,2,1/E:(3,4)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:53ONNCCC3C3CC3CCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s8;s6;s3s11;s7;s9;s9;s12;s3;s3;s14s17;s1s18;s1s19;s15;s16;s23s24;s5;s5;s8;s8;s10;s10;s10;s11;s11;s13;s13;s12;s14;s15;s16;s18;s18;s19;s19;s17;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3102205 0.1663562 0.1292262 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= 294 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18952 LenP2D= 58911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 294 295 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1038.02545601321 -1038.16178427031 -0.136328257104 -1038.39130278317 -0.229518512861 -1038.39074417345 0.000558609719 -1038.41314832987 -0.022404156417 -1038.41395950032 -0.000811170450 -1038.41401252650 -0.000053026181 -1038.41402428605 -0.000011759547 -1038.41430552050 -0.000281234451 -1038.41431722987 -0.000011709367 -1038.41431418152 0.000003048349 -1038.41431788254 -0.000003701025 -1038.41431796002 -0.000000077474 -1038.41431796117 -0.000000001150 -1038.41431796129 -0.000000000121 -1038.41431796135 -0.000000000065 -1038.41431796 16 1.033745422765e+03 -6.736661342952e+03 2.503381483271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. 4.76823265e-02 -3.87231785e-02 -6.04107864e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 0.018717486 0.004702208 0.001713558 -0.004540571 -0.005510648 -0.024830671 0.003580272 0.004854276 0.016394802 0.004989218 -0.001729193 -0.000043315 0.004882857 0.002318487 0.012021378 0.018442668 -0.002998839 0.001525012 0.004379827 0.019188828 -0.000534099 0.001878851 0.000292773 0.006335673 -0.002421026 -0.005099638 -0.004099874 -0.003020989 -0.000399204 -0.005363410 0.002567072 -0.005295101 0.002381714 -0.008110084 0.000983456 -0.001733322 -0.004316328 0.001530571 -0.008468873 0.003611969 -0.004789585 0.000777621 0.001414425 -0.006332077 0.005255612 0.000722701 0.002089465 -0.005845228 -0.012752491 0.000663466 0.000204316 -0.008227346 -0.005194100 -0.010101100 -0.007314626 0.000068109 -0.010069636 0.001338678 -0.011456305 0.003391520 0.006479060 -0.006930164 0.004024451 0.002043919 0.009619108 0.004880514 -0.000658691 -0.000924918 0.009282008 0.000069231 0.008691989 -0.004497256 -0.002465299 0.008453442 0.005620442 0.000130584 -0.003968567 -0.002188112 -0.002202503 0.001291569 -0.003915987 -0.003331704 0.001398176 0.001307637 -0.002796006 -0.000527176 0.005959476 0.002610538 -0.004267203 -0.001193482 -0.005343203 0.001290467 -0.000134468 0.003557658 0.004560417 -0.003791885 0.001670732 -0.000397587 0.001039389 -0.000563011 0.000008262 -0.002402078 0.004673221 0.000131087 0.002019218 0.002873843 -0.003413149 -0.001678112 -0.004039701 0.003452655 -0.001374067 0.005358772 -0.004690369 0.002723822 -0.000709697 -0.002244399 0.000368287 -0.000079286 0.000654758 -0.003846758 0.002645875 0.002954924 -0.000612324 0.000941244 0.003338998 0.003405302 0.002687625 -0.001931585 0.002875924 0.001449779 -0.001711771 -0.000267428 -0.005728180 -0.002283330 0.001353106 -0.001253612 -0.004091887 0.001833691 -0.004561277 -0.004547901 -0.002229604 -0.003853830 -0.006465193 -0.000628329 -0.006621802 0.003640043 -0.000508279 -0.006238515 0.001651580 -0.002092877 -0.000776977 -0.000323746 0.005051148 -0.000347578 0.004917824 -0.002313077 -0.001443773 0.004776698 0.003018031 0.024830671 0.005460782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.43065732832 -1038.43067919678 -0.000021868465 -1038.43067901757 0.000000179212 -1038.43067929725 -0.000000279677 -1038.43067930320 -0.000000005948 -1038.43067930533 -0.000000002138 -1038.43067930549 -0.000000000158 -1038.43067930557 -0.000000000075 -1038.43067931 8 1.033008111475e+03 -6.923018238531e+03 2.596966575816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755890 -14.006494 -13.992215 -9.938209 -9.936142 -9.930090 -9.927105 -9.926944 -9.926403 -9.920427 -9.915980 -9.915407 -9.914090 -9.906794 -9.905065 -9.904430 -9.904122 -9.898817 -9.896657 -9.895499 -9.894663 -9.894287 -9.891102 -9.887355 -9.885930 -0.929218 -0.872064 -0.836643 -0.779541 -0.758584 -0.734359 -0.704120 -0.695677 -0.673606 -0.667225 -0.661047 -0.650964 -0.641690 -0.611072 -0.583456 -0.582212 -0.560667 -0.544773 -0.543296 -0.529012 -0.505811 -0.500769 -0.495547 -0.466484 -0.450466 -0.437103 -0.431376 -0.424347 -0.418314 -0.417415 -0.412664 -0.407709 -0.404733 -0.395909 -0.394686 -0.389135 -0.375825 -0.372735 -0.370267 -0.367867 -0.362386 -0.353147 -0.347805 -0.344803 -0.336457 -0.329138 -0.327997 -0.317558 -0.316580 -0.314226 -0.312938 -0.310588 -0.303330 -0.300638 -0.291882 -0.288493 -0.284427 -0.274901 -0.253574 -0.243593 -0.224698 -0.218563 -0.211467 -0.200555 -0.169429 -0.150986 -0.040400 -0.035049 -0.026636 -0.008798 0.053060 0.070115 0.075568 0.080599 0.082885 0.091260 0.095023 0.099786 0.102221 0.106254 0.107149 0.112112 0.117127 0.122110 0.125359 0.130893 0.132162 0.133636 0.136425 0.140762 0.141587 0.144999 0.146315 0.152239 0.154264 0.158007 0.163577 0.164959 0.171809 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1.625400 1.629427 1.586573 1.540346 1.561395 1.542849 1.570523 1.466619 1.452301 1.470269 1.497703 1.417502 1.344644 1.342545 1.008711 1.158966 1.205454 1.277891 1.186716 1.288485 1.275311 1.198927 1.176384 1.221094 1.275463 1.244980 1.258371 1.246468 1.204715 1.251759 1.207359 1.170909 1.322666 1.460264 1.246660 1.278765 1.214010 1.227360 1.165322 1.182857 1.299903 1.216843 1.212327 1.307818 1.342186 1.365672 1.403303 1.401040 1.462761 2.016147 1.235145 1.141938 1.208080 1.189861 2.226389 1.670651 1.578128 1.368497 1.414977 1.413920 1.529305 1.890937 1.295816 1.121340 1.169319 1.204094 1.333254 1.337233 1.267211 1.318846 1.346460 1.359589 1.261226 1.353881 1.252957 1.278956 1.331696 1.291892 1.224064 1.292194 1.178118 1.240075 1.252001 1.247597 1.300981 1.298338 1.144599 1.275441 1.448311 1.364437 1.481889 1.391087 1.369880 1.295063 1.451228 1.355006 1.316168 1.421721 1.401519 1.321374 1.574283 1.591584 1.366921 1.322269 1.192055 1.130528 1.417230 1.287487 1.214354 1.346292 1.366816 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85942 0.94567 0.88265 1.11869 0.95967 1.35517 0.35087 0.14123 0.48962 1.15931 0.83086 0.82320 0.78778 0.94818 0.93715 1.15051 0.07676 0.08850 0.36690 1.15953 0.83076 0.83824 0.78292 0.95148 0.89111 1.12874 0.14196 0.05418 0.33539 1.17428 0.81369 0.72001 0.59526 0.85070 0.88150 0.88128 0.00136 -0.02683 -0.01068 1.17439 0.81402 0.73211 0.69542 0.88195 0.82414 0.90829 0.12566 0.13792 0.20491 1.17431 0.81376 0.74773 0.41791 0.92925 0.87023 0.81874 -0.08797 -0.07274 0.16990 1.17439 0.81378 0.76613 0.35075 0.84474 0.91824 0.81974 -0.02214 -0.05404 0.15484 1.17433 0.81418 0.73208 0.65499 0.83023 0.89965 0.90012 0.08230 0.16099 0.14316 1.17439 0.81381 0.75525 0.39984 0.76910 0.90729 0.91722 0.20595 -0.17220 -0.20046 1.17422 0.81420 0.72562 0.72231 0.92480 0.93092 0.86807 0.24049 0.24673 0.15832 1.17431 0.81411 0.72778 0.62116 0.89155 0.88193 0.88565 0.15311 0.14460 0.13534 1.17433 0.81398 0.75061 0.53001 0.93852 0.90612 0.79543 0.14905 0.13540 0.21932 1.17436 0.81416 0.73266 0.62899 0.85914 0.91332 0.84907 0.11674 0.12277 0.13872 1.17427 0.81405 0.74521 0.52291 0.93335 0.90318 0.82127 0.08697 0.14213 0.24282 1.17435 0.81396 0.75238 0.54646 0.76845 0.94548 0.91957 0.21444 0.15082 0.08793 1.17433 0.81399 0.74976 0.54270 0.77776 0.92032 0.94010 0.24711 0.04338 0.19927 1.17434 0.81416 0.74927 0.51691 0.93577 0.88981 0.80903 0.13915 0.02701 0.21620 1.17433 0.81419 0.73374 0.61025 0.84239 0.88096 0.91206 0.07729 0.14538 0.13776 1.17434 0.81418 0.73431 0.60797 0.91447 0.80576 0.91149 0.15348 0.08624 0.13909 1.17439 0.81410 0.75387 0.53036 0.91751 0.91051 0.78963 -0.02486 0.14214 0.22442 1.17439 0.81415 0.74681 0.60145 0.93405 0.73852 0.92692 0.17629 0.06799 0.14897 1.17439 0.81415 0.74670 0.59972 0.82079 0.85045 0.92812 0.10741 0.13266 0.14916 1.17438 0.81409 0.75470 0.52063 0.76375 0.91938 0.93989 0.24093 -0.03589 0.16337 1.17438 0.81409 0.75415 0.51932 0.76535 0.93600 0.92175 0.23545 0.13896 -0.00922 1.17438 0.81413 0.75446 0.52512 0.77151 0.93122 0.92091 0.23998 0.09374 0.02580 0.51710 0.26335 0.51519 0.25541 0.51418 0.27036 0.50705 0.25658 0.51345 0.24549 0.51376 0.25560 0.51771 0.27272 0.51601 0.29045 0.51169 0.26466 0.51535 0.28522 0.51148 0.26931 0.51966 0.23017 0.52070 0.23537 0.51629 0.22225 0.52128 0.25172 0.51341 0.28310 0.51188 0.29032 0.51227 0.28821 0.51244 0.27866 0.52054 0.25323 0.51974 0.25800 0.51569 0.29135 0.51586 0.27062 0.51591 0.27105 0.51583 0.29142 0.51994 0.25084 0.52036 0.25326 0.52008 0.24866 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 O 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 -0.235320 -0.169151 -0.114313 0.119430 -0.498804 0.218878 0.233567 -0.392041 0.429824 -0.805692 -0.429533 -0.412780 -0.349928 -0.386169 -0.373853 -0.408716 -0.271658 -0.328345 -0.341318 -0.232070 -0.329528 -0.323547 -0.255220 -0.250225 -0.251272 0.219548 0.229400 0.215468 0.236373 0.241060 0.230635 0.209572 0.193542 0.223649 0.199428 0.219211 0.250170 0.243932 0.261458 0.226998 0.203490 0.197800 0.199524 0.208901 0.226238 0.222256 0.192963 0.213522 0.213041 0.192747 0.229213 0.226385 0.231257 0.00000 -9.93009 -9.92710 -9.92694 -9.92640 -9.92043 -9.91598 -9.91541 -9.91409 -9.90679 -9.90506 -9.90443 -9.90412 -9.89882 -9.89666 -9.89550 -9.89466 -9.89429 -9.89110 -9.88736 -9.88593 -0.92922 -0.87206 -0.83664 -0.77954 -0.75858 -0.73436 -0.70412 -0.69568 -0.67361 -0.66723 -0.66105 -0.65096 -0.64169 -0.61107 -0.58346 -0.58221 -0.56067 -0.54477 -0.54330 -0.52901 -0.50581 -0.50077 -0.49555 -0.46648 -0.45047 -0.43710 -0.43138 -0.42435 -0.41831 -0.41742 -0.41266 -0.40771 -0.40473 -0.39591 -0.39469 -0.38913 -0.37583 -0.37273 -0.37027 -0.36787 -0.36239 -0.35315 -0.34780 -0.34480 -0.33646 -0.32914 -0.32800 -0.31756 -0.31658 -0.31423 -0.31294 -0.31059 -0.30333 -0.30064 -0.29188 -0.28849 -0.28443 -0.27490 -0.25357 -0.24359 -0.22470 -0.21856 -0.21147 -0.20055 -0.16943 -0.15099 -0.04040 -0.03505 -0.02664 -0.00880 0.05306 0.07012 0.07557 0.08060 0.08288 0.09126 0.09502 0.09979 0.10222 0.10625 0.10715 0.11211 0.11713 0.12211 0.12536 0.13089 0.13216 0.13364 0.13643 0.14076 0.14159 0.14500 0.14631 0.15224 0.15426 0.15801 0.16358 0.16496 0.17181 0.17314 0.17560 0.17723 0.18394 0.18756 0.19295 0.19723 0.20071 0.20519 0.20559 0.21230 0.21795 0.21976 0.22894 0.23155 0.23586 0.24071 0.24682 0.24914 0.25173 0.25894 0.26422 0.27052 0.27370 0.27878 0.28161 0.29144 0.30251 0.30767 0.30943 0.31735 0.31904 0.32335 0.32902 0.33238 0.33426 0.33796 0.34496 0.34640 0.35144 0.35909 0.36486 0.36674 0.37104 0.37401 0.37806 0.38251 0.38562 0.39187 0.39607 0.39988 0.40419 0.40691 0.41516 0.41846 0.42554 0.42846 0.43194 0.43547 0.44290 0.44650 0.44790 0.45722 0.46203 0.47042 0.47959 0.48298 0.48723 0.49061 0.49388 0.50496 0.51086 0.52064 0.52515 0.53031 0.54657 0.56147 0.56661 0.57806 0.58539 0.60348 0.61823 0.62781 0.63065 0.63277 0.63841 0.65165 0.66500 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1.17432 0.81419 0.73326 0.60905 0.80970 0.91619 0.91225 0.06438 0.15402 0.14550 1.17432 0.81416 0.73245 0.61818 0.94322 0.78949 0.90478 0.18989 0.05049 0.13287 1.17443 0.81411 0.75405 0.54443 0.90567 0.88956 0.80086 -0.00866 0.13087 0.21774 1.17441 0.81415 0.74412 0.61372 0.95666 0.71147 0.91773 0.19007 0.05510 0.14367 1.17441 0.81413 0.74419 0.61397 0.73926 0.92091 0.92500 0.07172 0.16914 0.14844 1.17442 0.81411 0.75437 0.53233 0.78299 0.88943 0.93082 0.20634 0.00614 0.15927 1.17441 0.81412 0.75295 0.53715 0.78998 0.90574 0.90928 0.23305 0.14795 -0.00523 1.17442 0.81416 0.75407 0.53944 0.78776 0.90475 0.91129 0.20195 0.12218 0.03734 0.51417 0.26633 0.51546 0.23177 0.51396 0.27974 0.51338 0.25959 0.51015 0.26205 0.51097 0.26172 0.51299 0.27583 0.51421 0.28262 0.51318 0.25968 0.51189 0.29803 0.51347 0.24579 0.51651 0.24667 0.51631 0.25101 0.51334 0.22477 0.51775 0.25547 0.51570 0.27824 0.50905 0.29836 0.50966 0.29513 0.51240 0.24876 0.51631 0.26206 0.51671 0.26746 0.51218 0.30174 0.51582 0.27036 0.51585 0.27064 0.51228 0.30250 0.51620 0.25792 0.51640 0.25914 0.51597 0.25500 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 O 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 -0.245869 -0.170503 -0.116133 0.098886 -0.504349 0.202212 0.287357 -0.385612 0.440492 -0.770517 -0.445954 -0.417223 -0.335263 -0.392793 -0.386006 -0.407620 -0.285430 -0.332857 -0.349849 -0.223062 -0.321103 -0.321178 -0.250225 -0.259403 -0.247345 0.219502 0.252775 0.206296 0.227029 0.227797 0.227311 0.211186 0.203170 0.227142 0.190079 0.240734 0.236810 0.232680 0.261889 0.226778 0.206060 0.192592 0.195217 0.238840 0.221627 0.215834 0.186083 0.213821 0.213510 0.185223 0.225878 0.224460 0.229029 0.00000 1.75487074e-01 -2.60627084e-01 6.71996067e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4460 -0.6624 0.0017 0.7986 -162.6685 -144.4338 -145.0966 -11.4363 1.2332 -0.7869 -11.9355 6.2991 5.6364 -11.4363 1.2332 -0.7869 -122.6014 31.9718 6.9398 6.5936 -60.7905 22.2059 -14.1986 17.0103 22.5470 16.0547 -7294.4016 -3644.2733 -1240.9077 -795.4772 171.5254 -390.2711 5.6391 120.1199 74.0932 -1907.4514 -1383.5003 -813.5815 22.8016 -1.2005 -168.6341 0 -1038.4306793 9.246E-9 1.333E-5 -8.8737837,4.6832532,4.1905305,-8.5026222,0.9168386,-0.585047 C01 [X(C22H28N2O1)] 0.1754871 -0.2606271 0.000672 @ -0.000001642 0.000014445 0.000009069 0.000049057 0.000055554 -0.000021810 0.000017519 0.000020190 0.000028913 -0.000024154 0.000010006 -0.000035134 -0.000007408 -0.000023075 0.000028465 -0.000006827 0.000014925 -0.000006486 -0.000025460 -0.000044979 0.000022128 -0.000016396 -0.000035902 0.000033707 -0.000015829 -0.000012836 0.000007080 0.000028525 -0.000010459 0.000015128 0.000008919 -0.000006197 -0.000024421 -0.000000594 -0.000001914 -0.000002782 0.000007058 0.000012936 -0.000019687 0.000017344 0.000013767 -0.000006783 0.000003842 -0.000010801 -0.000008533 0.000001284 0.000012805 0.000003592 0.000003872 0.000000281 -0.000003041 -0.000012208 0.000020606 -0.000003276 -0.000003835 -0.000039405 -0.000018537 -0.000002398 -0.000001571 0.000000400 0.000000377 -0.000030417 -0.000010953 -0.000010497 0.000017486 -0.000005312 0.000001353 0.000010509 0.000005449 0.000002720 -0.000005893 -0.000017952 -0.000014027 -0.000008612 0.000017325 -0.000005023 0.000004101 -0.000005764 -0.000001610 0.000005020 -0.000005956 0.000005795 0.000001741 -0.000005632 0.000015278 0.000008623 0.000005582 -0.000004188 0.000001261 -0.000001269 -0.000005149 -0.000000525 -0.000005362 -0.000012484 -0.000005953 0.000001533 0.000005324 -0.000003091 0.000004080 -0.000002286 -0.000000553 -0.000006326 -0.000008178 0.000002655 -0.000001085 -0.000002318 0.000002546 0.000007875 0.000002072 -0.000002901 -0.000000731 0.000000958 -0.000001868 -0.000005191 0.000001243 -0.000003425 -0.000001723 0.000009706 0.000000739 0.000000934 -0.000001441 -0.000001364 0.000005555 0.000003356 -0.000003239 -0.000003236 -0.000000257 0.000013818 0.000003037 -0.000000299 0.000002009 0.000006314 0.000002082 -0.000007202 0.000000373 -0.000001404 -0.000000642 -0.000002025 0.000001510 0.000007489 0.000007033 0.000002034 0.000008430 0.000004067 -0.000000236 0.000002767 0.000002878 0.000003258 0.000002189 0.000007576 -0.000000850 -0.000006018 -0.000001292 -0.000005059 0.000001058 0.000005346 -0.000002431 0.000000885 -0.000003140 308.24819999999977 AuxInfo=1/0/N:10,25,23,24,17,20,11,15,16,12,14,13,8,18,19,21,22,5,9,6,7,4,3,2,1/E:(3,4)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:53ONNCCC3C3CC3CCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s8;s6;s3s11;s7;s9;s9;s12;s3;s3;s14s17;s1s18;s1s19;s15;s16;s23s24;s5;s5;s8;s8;s10;s10;s10;s11;s11;s13;s13;s12;s14;s15;s16;s18;s18;s19;s19;s17;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216145 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:10,25,23,24,17,20,11,15,16,12,14,13,8,18,19,21,22,5,9,6,7,4,3,2,1/E:(3,4)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:53ONNCCC3C3CC3CCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s8;s6;s3s11;s7;s9;s9;s12;s3;s3;s14s17;s1s18;s1s19;s15;s16;s23s24;s5;s5;s8;s8;s10;s10;s10;s11;s11;s13;s13;s12;s14;s15;s16;s18;s18;s19;s19;s17;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27577.inp" -scrdir="/scratch/" chk=000216145-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 000216145 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000061 0.083200 0.023835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.052296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2254.6128775811 306 712 306 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H28N2O 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 0 308.24819999999977 AuxInfo=1/0/N:10,25,23,24,17,20,11,15,16,12,14,13,8,18,19,21,22,5,9,6,7,4,3,2,1/E:(3,4)(8,9)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3/rA:53ONNCCC3C3CC3CCC3CC3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s8;s6;s3s11;s7;s9;s9;s12;s3;s3;s14s17;s1s18;s1s19;s15;s16;s23s24;s5;s5;s8;s8;s10;s10;s10;s11;s11;s13;s13;s12;s14;s15;s16;s18;s18;s19;s19;s17;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3102205 0.1663562 0.1292262 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= 21321 NPrTT= 107562 LenC2= 18952 LenP2D= 58911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 294 295 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1038.06147567725 -1038.18912948195 -0.127653804703 -1038.40704953468 -0.217920052733 -1038.40294065504 0.004108879645 -1038.42874864408 -0.025807989040 -1038.43030947135 -0.001560827271 -1038.43036616322 -0.000056691874 -1038.43038390585 -0.000017742625 -1038.43069174877 -0.000307842922 -1038.43069969672 -0.000007947944 -1038.43069657565 0.000003121063 -1038.43070070461 -0.000004128960 -1038.43070079002 -0.000000085413 -1038.43070079256 -0.000000002536 -1038.43070079281 -0.000000000246 -1038.43070079281 -0.000000000002 -1038.43070079292 -0.000000000110 -1038.43070079 17 1.033007911129e+03 -6.923018052201e+03 2.596966562698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 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= 790000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.39D+02 1.28D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.19D+02 2.20D+00. 159 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 3.97D-01 4.26D-02. 159 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.21D-04 6.08D-04. 86 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.85D-08 1.63D-05. 3 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 3.01D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.43D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 728 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.830 -21.249 251.445 -17.692 6.309 204.086 473.490 -38.200 441.976 -58.386 22.153 393.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12033.800S 2017-11-23T01:25:50.000+01:00 -18.75588 -14.00650 -13.99221 -9.93821 -9.93614 -9.93009 -9.92712 -9.92695 -9.92641 -9.92042 -9.91598 -9.91541 -9.91410 -9.90680 -9.90508 -9.90444 -9.90413 -9.89882 -9.89667 -9.89549 -9.89468 -9.89429 -9.89109 -9.88734 -9.88592 -0.92922 -0.87207 -0.83664 -0.77955 -0.75858 -0.73436 -0.70412 -0.69568 -0.67361 -0.66722 -0.66104 -0.65096 -0.64169 -0.61107 -0.58346 -0.58221 -0.56067 -0.54477 -0.54330 -0.52901 -0.50581 -0.50077 -0.49554 -0.46649 -0.45046 -0.43711 -0.43137 -0.42435 -0.41832 -0.41742 -0.41266 -0.40771 -0.40474 -0.39591 -0.39469 -0.38913 -0.37582 -0.37274 -0.37026 -0.36787 -0.36238 -0.35314 -0.34780 -0.34480 -0.33646 -0.32913 -0.32799 -0.31756 -0.31658 -0.31422 -0.31294 -0.31059 -0.30333 -0.30064 -0.29188 -0.28849 -0.28443 -0.27490 -0.25357 -0.24359 -0.22470 -0.21857 -0.21146 -0.20056 -0.16943 -0.15098 -0.04041 -0.03506 -0.02663 -0.00880 0.05307 0.07011 0.07556 0.08060 0.08288 0.09125 0.09502 0.09978 0.10222 0.10625 0.10715 0.11212 0.11713 0.12211 0.12536 0.13089 0.13216 0.13364 0.13643 0.14076 0.14159 0.14500 0.14631 0.15225 0.15426 0.15801 0.16357 0.16496 0.17181 0.17314 0.17561 0.17723 0.18394 0.18755 0.19295 0.19722 0.20071 0.20519 0.20560 0.21230 0.21795 0.21976 0.22893 0.23155 0.23585 0.24071 0.24683 0.24913 0.25172 0.25893 0.26421 0.27052 0.27369 0.27879 0.28161 0.29143 0.30251 0.30767 0.30944 0.31734 0.31904 0.32334 0.32902 0.33234 0.33426 0.33796 0.34495 0.34640 0.35143 0.35911 0.36486 0.36673 0.37104 0.37402 0.37805 0.38251 0.38563 0.39188 0.39606 0.39990 0.40421 0.40692 0.41516 0.41848 0.42556 0.42843 0.43195 0.43546 0.44289 0.44648 0.44791 0.45722 0.46205 0.47043 0.47959 0.48298 0.48720 0.49062 0.49386 0.50496 0.51086 0.52065 0.52514 0.53032 0.54653 0.56148 0.56659 0.57805 0.58539 0.60346 0.61824 0.62778 0.63065 0.63277 0.63843 0.65166 0.66504 0.68388 0.70208 0.70932 0.71708 0.72008 0.74853 0.76064 0.76581 0.79299 0.80647 0.81591 0.84467 0.86327 0.89159 0.89980 0.90341 0.91161 0.91759 0.92476 0.92721 0.93355 0.93921 0.94663 0.95764 0.96388 0.96709 0.98703 1.00276 1.00935 1.02477 1.02523 1.03828 1.05659 1.06345 1.07026 1.09282 1.09770 1.10538 1.11248 1.12043 1.13284 1.13668 1.14563 1.15176 1.15534 1.16736 1.18223 1.20254 1.20580 1.21027 1.22038 1.22824 1.26107 1.27147 1.28302 1.29324 1.31283 1.32027 1.32935 1.36849 1.38189 1.43077 1.46042 1.49408 1.50518 1.52740 1.55801 1.62687 1.71626 22.30990 22.41870 22.46415 22.53379 22.55358 22.56227 22.56354 22.57260 22.59087 22.60451 22.61491 22.62833 22.64198 22.65890 22.67193 22.68171 22.69052 22.69459 22.72420 22.76863 22.79006 22.80924 31.54175 31.59185 41.52765 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 O 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 -0.245947 -0.170560 -0.116245 0.099113 -0.504510 0.202038 0.287445 -0.385626 0.440249 -0.770446 -0.446167 -0.417021 -0.335165 -0.392857 -0.385697 -0.407721 -0.285363 -0.332760 -0.349664 -0.223082 -0.320960 -0.321196 -0.250225 -0.259427 -0.247344 0.219559 0.252803 0.206291 0.227080 0.227781 0.227271 0.211123 0.203209 0.227192 0.190072 0.240746 0.236797 0.232654 0.261848 0.226776 0.206058 0.192549 0.195151 0.238833 0.221610 0.215818 0.186028 0.213812 0.213512 0.185184 0.225879 0.224479 0.229022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.245947 -0.170560 -0.116245 0.099113 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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 -16.7417 19.4427 25.9670 37.6999 41.4583 62.1699 70.0016 77.7697 123.9502 142.2211 174.1013 211.3056 214.4686 237.9160 238.2648 242.9517 267.8060 278.9907 299.2573 314.3182 321.6305 326.8122 365.6751 398.9164 402.4174 406.4284 443.6665 467.0591 471.9357 503.5133 509.9602 525.1428 567.6019 576.7783 585.1424 598.3108 616.4996 617.6944 703.6167 708.3805 716.8907 742.1363 744.9461 753.7570 774.5241 794.8786 802.5199 818.3987 838.5044 839.9920 856.8198 863.9196 898.6373 904.4983 923.2717 930.2546 945.6656 962.4306 975.1982 980.9816 989.6859 997.5200 1000.8038 1015.6691 1019.6949 1025.3590 1027.3762 1039.6441 1052.5008 1061.8098 1069.7220 1079.6733 1085.5091 1094.2349 1105.4048 1106.8848 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