Gaussian 09 GINC-KIMIK2063 CBGUSER 000115501 EM64L-G09RevD.01 4-Oct-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 274.21209999999985 0 1 AuxInfo=1/0/N:13,12,22,20,21,10,9,8,7,17,18,6,19,15,16,5,14,11,4,3,2,1/E:(4,5)(10,11)(14,15)/CRV:10.3,11.3,13.3,14.3,15.3,17.3,18.3,22.1/rA:51O1NNNCCCCCCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s4;s13;s13;s13;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5838.inp" -scrdir="/scratch/" chk=000115501.chk nprocshared=4 mem=3GB #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 000115501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 11 5 7 9 6 8 10 11 14 37 6 11 23 24 25 8 26 27 28 29 12 30 31 13 32 33 34 35 36 38 39 40 15 16 17 20 18 21 19 41 19 42 22 43 44 45 46 47 48 49 50 51 1.2141 1.5051 1.5023 1.5034 1.4983 1.4988 1.5024 1.4043 1.4426 1.0163 1.5497 1.5449 1.1213 1.1157 1.1105 1.5407 1.1116 1.1119 1.1107 1.1125 1.5285 1.1104 1.1237 1.5289 1.1117 1.1135 1.0999 1.0951 1.0957 1.0989 1.0952 1.0951 1.4143 1.4143 1.3988 1.4953 1.4018 1.4907 1.4026 1.0872 1.4002 1.0879 1.495 1.1004 1.0986 1.098 1.1058 1.0949 1.1099 1.098 1.0983 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 11 11 14 2 2 2 6 6 11 3 3 3 5 5 24 2 2 2 8 8 26 3 3 3 7 7 28 2 2 2 12 12 30 3 3 3 13 13 32 1 1 4 9 9 9 34 34 35 10 10 10 38 38 39 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 15 15 15 43 43 44 16 16 16 46 46 47 19 19 19 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 9 9 8 10 10 14 37 37 6 11 23 11 23 23 5 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 4 5 5 34 35 36 35 36 36 38 39 40 39 40 40 15 16 16 17 20 20 18 21 21 19 41 41 19 42 42 18 22 22 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 108.5642 111.7215 111.2439 108.7973 110.2992 111.6206 123.784 121.026 115.1248 109.2426 109.3483 111.9624 106.7272 108.4039 111.0005 108.8265 113.6058 108.8459 109.0048 109.2377 107.2448 110.2081 108.0225 112.6343 108.7244 109.7311 107.3956 109.1805 108.4552 112.8409 109.2059 109.6872 107.3975 111.0243 113.0393 107.4464 110.17 107.7103 107.1984 110.1327 112.9009 107.7986 110.1776 109.0483 106.6326 122.3454 124.2559 113.3918 110.8641 112.5022 110.7678 107.4131 107.5056 107.5716 110.8822 112.1578 110.9109 107.1602 107.7783 107.7525 118.9794 120.5126 120.4872 119.2847 120.9403 119.774 118.9194 121.4202 119.6544 120.6465 119.6546 119.6963 120.9352 119.3238 119.7402 119.7181 120.0902 120.1881 111.3679 112.2878 111.4798 106.6268 107.8436 106.9548 112.5538 113.2127 109.5677 107.7195 105.8524 107.559 112.3121 112.2341 110.6286 106.9101 107.2593 107.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 14 14 37 37 11 11 37 37 2 2 2 11 11 11 23 23 23 2 2 6 6 23 23 2 2 2 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 16 16 4 4 15 15 14 14 20 20 14 14 14 17 17 17 14 14 21 21 14 14 14 18 18 18 15 15 41 41 16 16 42 42 17 17 17 18 18 18 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 6 11 23 6 11 23 8 26 27 8 26 27 12 30 31 12 30 31 5 24 25 5 24 25 7 28 29 7 28 29 13 32 33 13 32 33 1 5 1 5 15 16 15 16 3 24 25 3 24 25 3 24 25 1 4 1 4 1 4 3 28 29 3 28 29 3 28 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17 20 17 20 18 21 18 21 19 41 19 41 43 44 45 43 44 45 19 42 19 42 46 47 48 46 47 48 18 22 18 22 17 22 17 22 49 50 51 49 50 51 60.1558 176.6218 -59.9322 -176.8035 -60.3374 63.1086 -59.637 -178.2885 63.2682 177.0349 58.3833 -60.06 176.1941 -59.4123 58.6517 -62.3018 62.0918 -179.8442 61.8754 -59.757 -179.1643 -175.38 62.9875 -56.4198 -60.9773 -179.8765 61.2684 177.0775 58.1783 -60.6768 166.7526 -69.6278 47.8861 -72.1722 51.4475 168.9614 4.4811 -176.4354 -172.4383 6.6451 -123.0871 58.5621 53.9974 -124.3535 -61.8639 62.5312 179.4215 -179.9843 -55.5893 61.301 60.3871 -175.2179 -58.3276 -80.0758 100.861 37.9753 -141.0879 155.9112 -23.152 60.2937 178.7246 -63.829 178.5146 -63.0544 54.392 -64.2957 54.1352 171.5817 -46.3366 73.9644 -165.5993 -172.3413 -52.0403 68.396 71.0449 -168.6541 -48.2178 -47.732 72.0255 -167.442 -172.9214 -53.1639 67.3686 70.3672 -169.8753 -49.3428 -177.2631 2.3712 1.0882 -179.2775 177.7903 -3.1012 -0.5356 178.5729 -1.0722 179.5237 179.2891 -0.1149 48.9486 168.4491 -71.5525 -131.4189 -11.9184 108.08 -0.0409 179.6305 -179.1654 0.5059 41.745 164.2045 -75.7411 -139.153 -16.6935 103.3609 0.507 179.8083 179.9109 -0.7879 0.0587 -179.2419 -179.6113 1.0881 29.9113 150.4036 -89.9012 -150.7908 -30.2984 89.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90649 LenC2= 15496 LenP2D= 47651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.37D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00257 0.00315 0.00373 0.00398 0.00433 0.00510 0.00716 0.00766 0.00833 0.00868 0.01222 0.01382 0.01478 0.01522 0.01560 0.01595 0.01810 0.01862 0.02028 0.02070 0.02078 0.02085 0.02223 0.02579 0.03440 0.03999 0.04071 0.04140 0.04247 0.04549 0.04635 0.05275 0.05391 0.05403 0.05439 0.05463 0.05530 0.05668 0.05712 0.05795 0.06038 0.06272 0.07123 0.07166 0.07222 0.07239 0.07244 0.07369 0.08063 0.08822 0.08930 0.09026 0.09387 0.09420 0.09479 0.10716 0.12880 0.12898 0.13848 0.15026 0.15107 0.15831 0.15912 0.15943 0.15970 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16012 0.16022 0.16044 0.16088 0.16209 0.16484 0.17939 0.19276 0.19898 0.22056 0.22661 0.23496 0.23542 0.24612 0.24695 0.24933 0.24978 0.25028 0.25137 0.26382 0.27058 0.27751 0.28532 0.29552 0.29706 0.30114 0.30586 0.31221 0.31540 0.31777 0.32009 0.32234 0.32257 0.32351 0.32396 0.32418 0.32424 0.32473 0.32569 0.32598 0.32757 0.32895 0.33120 0.33242 0.33484 0.33626 0.33671 0.33713 0.33804 0.33845 0.33871 0.33897 0.33920 0.34048 0.34156 0.34192 0.34245 0.34454 0.34801 0.35039 0.35135 0.35213 0.36734 0.39511 0.41136 0.42937 0.44175 0.44916 0.45256 0.45372 0.48491 0.51671 0.83454 RFO step: Lambda=-2.85421279D-08. 1 2 0.00062342 0.00000023 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.38762 2.80625 2.80630 2.80890 2.79902 2.80205 2.80851 2.64056 2.72310 1.93483 2.92600 2.92261 2.12746 2.10967 2.09164 2.90210 2.08515 2.11854 2.08654 2.11585 2.90958 2.12205 2.08792 2.90956 2.11890 2.09249 2.08636 2.08700 2.08879 2.08696 2.08757 2.08887 2.69583 2.69049 2.66977 2.87109 2.67732 2.86170 2.67659 2.07362 2.67321 2.07365 2.87077 2.09055 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1.87343 1.92375 1.95984 1.92079 1.88991 1.89437 1.87331 2.05274 2.11840 2.11156 2.07392 2.10797 2.10119 2.05976 2.12922 2.09403 2.12371 2.07515 2.08421 2.13667 2.06568 2.08077 2.06038 2.11065 2.11192 1.94551 1.93299 1.96043 1.88526 1.86856 1.86719 1.93956 1.93608 1.93055 1.88809 1.86467 1.90282 1.94577 1.94535 1.94041 1.88490 1.87180 1.87208 0.99240 3.07735 -1.07455 -3.07456 -0.98961 1.14168 -0.99836 -3.08963 1.11924 3.07274 0.98147 -1.09285 2.98047 -1.13913 0.89801 -1.11564 1.04795 3.08509 1.03286 -1.06517 3.12591 -3.04419 1.14097 -0.95114 -1.01755 -3.10269 1.09409 3.08094 0.99581 -1.09060 2.95802 -1.16189 0.86522 -1.16056 1.00272 3.02983 -0.09338 2.99447 -3.03473 0.05313 -2.13861 1.03591 0.80098 -2.30769 -1.02658 1.12653 -3.11374 3.12376 -1.00632 1.03659 1.07055 -3.05953 -1.01661 -1.08539 2.10945 1.02319 -2.06516 3.05614 -0.03220 1.01302 3.10451 -1.12350 3.10355 -1.08814 0.96704 -1.13064 0.96085 3.01602 -0.90692 1.20690 -2.98856 -3.08671 -0.97289 1.11482 1.16558 -3.00379 -0.91607 -0.92755 1.18116 -3.01639 -3.10766 -0.99895 1.08669 1.14702 -3.02746 -0.94182 -3.12341 0.03379 -0.01460 -3.14059 3.13681 0.01533 0.02925 -3.09223 -0.00673 -3.13261 3.11932 -0.00656 0.92385 3.02339 -1.17319 -2.20189 -0.10235 1.98425 -0.02376 3.13088 3.09813 -0.03040 0.82005 2.92128 -1.24812 -2.30104 -0.19981 1.91397 0.01227 3.13085 3.13807 -0.02653 0.00341 -3.11516 3.13183 0.01327 0.52395 2.63168 -1.56374 -2.64133 -0.53360 1.55416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003985 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.205155e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 11 5 7 9 6 8 10 11 14 37 6 11 23 24 25 8 26 27 28 29 12 30 31 13 32 33 34 35 36 38 39 40 15 16 17 20 18 21 19 41 19 42 22 43 44 45 46 47 48 49 50 51 1.2635 1.485 1.485 1.4864 1.4812 1.4828 1.4862 1.3973 1.441 1.0239 1.5484 1.5466 1.1258 1.1164 1.1068 1.5357 1.1034 1.1211 1.1041 1.1197 1.5397 1.1229 1.1049 1.5397 1.1213 1.1073 1.1041 1.1044 1.1053 1.1044 1.1047 1.1054 1.4266 1.4237 1.4128 1.5193 1.4168 1.5143 1.4164 1.0973 1.4146 1.0973 1.5191 1.1063 1.1027 1.1093 1.1067 1.1032 1.1052 1.1044 1.1042 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 11 11 14 2 2 2 6 6 11 3 3 3 5 5 24 2 2 2 8 8 26 3 3 3 7 7 28 2 2 2 12 12 30 3 3 3 13 13 32 1 1 4 9 9 9 34 34 35 10 10 10 38 38 39 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 15 15 15 43 43 44 16 16 16 46 46 47 19 19 19 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 9 9 8 10 10 14 37 37 6 11 23 11 23 23 5 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 4 5 5 34 35 36 35 36 36 38 39 40 39 40 40 15 16 16 17 20 20 18 21 21 19 41 41 19 42 42 18 22 22 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 109.9298 112.6098 113.0308 109.3188 111.4615 113.5831 126.7041 115.6838 116.6868 109.8512 112.0795 110.3801 107.5153 107.5463 109.3244 110.7776 112.6726 108.6256 107.2954 109.1843 108.2064 111.3317 108.7196 111.2306 108.7818 108.6467 108.045 110.2181 109.3333 111.3264 108.7364 108.926 108.2408 113.1942 111.3038 107.25 109.5952 108.2376 106.9984 113.273 111.3043 106.9987 109.5291 108.8187 106.644 123.5936 122.7942 113.5373 109.9138 112.6329 109.885 108.5011 108.4516 107.3377 110.2231 112.2884 110.054 108.2804 108.5426 107.3339 117.6121 121.3773 120.9832 118.8271 120.7765 120.3903 118.0164 121.994 119.9797 121.6789 118.8968 119.4183 122.4214 118.3563 119.2182 118.052 120.9324 121.0023 111.4667 110.7528 112.322 108.0216 107.0582 106.9848 111.1311 110.929 110.6085 108.1797 106.8405 109.0222 111.4846 111.4596 111.1771 107.9975 107.2466 107.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 14 14 37 37 11 11 37 37 2 2 2 11 11 11 23 23 23 2 2 6 6 23 23 2 2 2 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 16 16 4 4 15 15 14 14 20 20 14 14 14 17 17 17 14 14 21 21 14 14 14 18 18 18 15 15 41 41 16 16 42 42 17 17 17 18 18 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 6 11 23 6 11 23 8 26 27 8 26 27 12 30 31 12 30 31 5 24 25 5 24 25 7 28 29 7 28 29 13 32 33 13 32 33 1 5 1 5 15 16 15 16 3 24 25 3 24 25 3 24 25 1 4 1 4 1 4 3 28 29 3 28 29 3 28 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17 20 17 20 18 21 18 21 19 41 19 41 43 44 45 43 44 45 19 42 19 42 46 47 48 46 47 48 18 22 18 22 17 22 17 22 49 50 51 49 50 56.851 176.3064 -61.5767 -176.1504 -56.695 65.4219 -57.1968 -177.0173 64.1323 176.0407 56.2203 -62.6301 170.7287 -65.3044 51.417 -63.9426 60.0244 176.7458 59.1785 -61.0275 179.097 -174.4262 65.3678 -54.5077 -58.3081 -177.7786 62.6784 176.5172 57.0467 -62.4963 169.5132 -66.5474 49.6007 -66.4668 57.4726 173.6207 -5.351 171.5753 -173.9047 3.0216 -122.5126 59.3711 45.9408 -132.1755 -58.8102 64.5529 -178.394 178.9808 -57.656 59.397 61.3532 -175.2837 -58.2306 -62.1769 120.8688 58.6393 -118.3149 175.106 -1.8483 58.0436 177.8758 -64.3674 177.8272 -62.3406 55.4162 -64.7813 55.051 172.8077 -52.0081 69.1034 -171.2834 -176.9044 -55.793 63.8203 66.7341 -172.1544 -52.5412 -53.1893 67.6254 -172.8757 -178.0931 -57.2783 62.2206 65.6788 -173.5064 -54.0075 -178.9568 1.9353 -0.8327 -179.9406 179.7238 0.8684 1.6708 -177.1846 -0.3857 -179.4848 178.7258 -0.3733 52.896 173.1947 -67.2496 -126.198 -5.8993 113.6564 -1.3598 179.3877 177.5196 -1.733 47.0009 167.3938 -71.4996 -131.8326 -11.4396 109.6669 0.7002 179.3843 179.7947 -1.5212 0.1971 -178.4861 179.4435 0.7603 30.0357 150.7997 -89.5804 -151.3192 -30.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 AuxInfo=1/0/N:13,12,22,20,21,10,9,8,7,17,18,6,19,15,16,5,14,11,4,3,2,1/E:(4,5)(10,11)(14,15)/CRV:10.3,11.3,13.3,14.3,15.3,17.3,18.3,22.1/rA:51O1NNNCCCCCCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s4;s13;s13;s13;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5552919 0.1307350 0.1151447 -9.93143 -9.93063 -9.91653 -9.91439 -9.91254 -9.91192 -9.90979 -9.90835 -9.90611 -9.90292 -9.89057 -9.88891 -9.88725 -9.88278 -9.88009 -9.87507 -9.87379 -0.97236 -0.85376 -0.84780 -0.81265 -0.77709 -0.71280 -0.70878 -0.69514 -0.68609 -0.66490 -0.63406 -0.62536 -0.61170 -0.60589 -0.57969 -0.55264 -0.53643 -0.52973 -0.51835 -0.50666 -0.49118 -0.47032 -0.45029 -0.43858 -0.42947 -0.41713 -0.40763 -0.39981 -0.39789 -0.39130 -0.38850 -0.38322 -0.37520 -0.36985 -0.36742 -0.35922 -0.35734 -0.35480 -0.35248 -0.35004 -0.34216 -0.33520 -0.33340 -0.32938 -0.31988 -0.31661 -0.31104 -0.30922 -0.30548 -0.29619 -0.29529 -0.28986 -0.28573 -0.27716 -0.27504 -0.23845 -0.20796 -0.20695 -0.19427 -0.16977 -0.16285 -0.03532 -0.02379 -0.01072 0.04817 0.07204 0.08259 0.09378 0.09661 0.09828 0.10173 0.10394 0.10735 0.11029 0.11512 0.11865 0.12309 0.13030 0.13662 0.13802 0.14146 0.14474 0.15105 0.15400 0.15661 0.16058 0.16104 0.16336 0.16649 0.16790 0.17355 0.17643 0.17961 0.18251 0.18440 0.18808 0.19462 0.19786 0.20078 0.20133 0.20908 0.20958 0.21611 0.21817 0.22178 0.23287 0.23567 0.23956 0.24567 0.24864 0.25741 0.26221 0.26350 0.27199 0.27903 0.28405 0.28886 0.29528 0.29722 0.30453 0.31254 0.32228 0.32337 0.32522 0.33085 0.33923 0.34456 0.35109 0.35291 0.36135 0.36789 0.37292 0.37966 0.38044 0.38639 0.39757 0.40076 0.40470 0.40576 0.41359 0.41860 0.42437 0.42929 0.43589 0.44843 0.45009 0.45174 0.46252 0.47615 0.47859 0.48871 0.49156 0.50304 0.50661 0.51071 0.52585 0.53201 0.53548 0.55485 0.56418 0.58129 0.58835 0.60513 0.61854 0.62686 0.65145 0.66640 0.67393 0.67845 0.70759 0.73663 0.74165 0.74800 0.77229 0.78017 0.79027 0.81731 0.82534 0.84493 0.84916 0.86030 0.86619 0.89313 0.90623 0.90771 0.92471 0.95216 0.95466 0.95871 0.96911 0.98166 0.99327 0.99589 1.01444 1.01839 1.03653 1.04593 1.04786 1.05410 1.05567 1.07453 1.07842 1.08863 1.09367 1.09738 1.10326 1.10404 1.12173 1.12593 1.13470 1.14331 1.16606 1.17277 1.18950 1.21155 1.21573 1.23728 1.26503 1.26828 1.28620 1.29071 1.30796 1.31357 1.33711 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.0961 -0.1161 3.0092 3.0130 -120.3820 -128.1161 -137.4985 -1.1189 -2.3168 1.2019 8.2835 0.5494 -8.8330 -1.1189 -2.3168 1.2019 -68.6219 -12.7459 13.4397 -18.9318 -6.1450 -19.2806 -10.8347 -6.3108 -1.6458 -26.3971 -9635.3071 -2183.9724 -707.1503 -284.8970 107.1931 -229.1572 31.7475 139.9799 47.2907 -1995.3170 -1841.1108 -487.0024 15.9965 26.5928 -71.5044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:13,12,22,20,21,10,9,8,7,17,18,6,19,15,16,5,14,11,4,3,2,1/E:(4,5)(10,11)(14,15)/CRV:10.3,11.3,13.3,14.3,15.3,17.3,18.3,22.1/rA:51O1NNNCCCCCCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s4;s13;s13;s13;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4898126 0.1339399 0.1120131 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= 265 265 266 267 267 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90649 LenC2= 15423 LenP2D= 47266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.64D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 266 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -941.013225279688 -941.039841377378 -0.026616097690 -941.330100420881 -0.290259043503 -940.414659234300 0.915441186581 -941.420302859511 -1.005643625211 -941.504041030206 -0.083738170695 -941.506892466520 -0.002851436314 -941.507076194074 -0.000183727554 -941.507131187911 -0.000054993836 -941.507067294743 0.000063893167 -941.507074494587 -0.000007199844 -941.507071042795 0.000003451792 -941.507075650138 -0.000004607342 -941.507075800383 -0.000000150246 -941.507075805547 -0.000000005164 -941.507075805713 -0.000000000166 -941.507075805768 -0.000000000055 -941.507075806 17 9.372385366467e+02 -5.926502127644e+03 2.179577612416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253840 IEndB= 253840 NGot= 402653184 MDV= 402493547 LenX= 402493547 LenY= 402415822 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. 3.78025231e-02 -4.56828067e-02 1.18391722e+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 8 7 7 7 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 -0.011856711 -0.000382010 -0.068026251 0.001235663 0.004255099 0.015461513 -0.001858029 -0.000585030 -0.017732209 -0.010115937 -0.000014635 -0.006089601 0.000556369 -0.001404723 -0.014189062 0.004494376 0.000575175 0.008661688 0.001713340 -0.007635769 -0.011635272 0.000776686 0.004988681 0.011649563 -0.006371110 -0.000208116 -0.017223110 -0.005327955 0.002801468 0.011293890 0.010844416 0.003093449 0.073946119 0.001339346 -0.003355213 -0.000750101 0.002728027 0.002200623 0.001027417 0.003805813 0.000225150 -0.000386872 0.001239043 0.001367509 0.002867756 0.002723802 -0.002904759 0.000302055 0.000178684 -0.001947691 -0.001395290 0.000938482 0.002143360 -0.000111677 -0.007783731 0.000907754 -0.002175404 0.004777056 0.009385653 0.001264757 0.011226677 -0.006064944 -0.008625381 -0.011075052 -0.000875232 -0.002118787 -0.000610372 -0.001608625 -0.000357450 0.000622605 -0.001608047 0.002246363 0.001807809 -0.001914223 0.001330946 -0.001304673 0.004626061 -0.000413229 -0.001515528 0.003087686 0.002867924 -0.003739236 -0.000645507 -0.000080917 -0.002602724 0.000228845 -0.003282905 0.000989409 0.003350685 0.005262321 0.015975277 0.001800491 0.007374282 -0.000809225 -0.002980928 -0.003321646 0.000639120 -0.004160639 0.001340661 -0.000671788 0.001239139 -0.003687098 0.004530582 -0.001664774 0.004052894 -0.004262281 -0.003567251 0.003368348 0.008358352 0.001214872 0.003281583 -0.003054109 0.001149849 0.002871959 0.004518961 -0.004550386 -0.001314415 0.003906133 0.004635610 -0.003796751 -0.003466295 0.004834744 0.001650649 -0.001986821 -0.004505068 -0.002862918 0.004289871 0.000302049 -0.000440051 -0.003871071 0.000450598 0.000486867 0.003623423 -0.000057103 0.006410232 -0.004933412 -0.000072490 -0.002050236 -0.005298931 -0.003561760 -0.000016855 -0.000009048 -0.001486164 0.001807173 -0.001316201 0.004193809 0.000883986 -0.000282598 -0.002900184 -0.003001837 -0.003716479 -0.002397086 0.003374379 0.073946119 0.009546891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.522959156336 -941.522966053408 -0.000006897072 -941.522965971699 0.000000081709 -941.522966069591 -0.000000097892 -941.522966077782 -0.000000008191 -941.522966078421 -0.000000000638 -941.522966078505 -0.000000000085 -941.522966078489 0.000000000016 -941.522966078 8 9.366576303125e+02 -5.888050349508e+03 2.160604484067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253840 IEndB= 253840 NGot= 402653184 MDV= 402493547 LenX= 402493547 LenY= 402415822 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.730005 -14.033063 -13.988635 -13.984976 -9.997422 -9.938351 -9.935161 -9.916409 -9.916215 -9.915592 -9.914539 -9.914480 -9.912433 -9.912207 -9.910091 -9.899152 -9.895824 -9.893290 -9.889299 -9.881851 -9.881045 -9.877079 -0.944297 -0.857432 -0.852453 -0.819794 -0.773884 -0.710419 -0.707442 -0.694499 -0.688365 -0.664696 -0.633831 -0.628358 -0.609351 -0.607581 -0.584099 -0.554998 -0.539674 -0.529331 -0.520084 -0.504056 -0.490460 -0.471728 -0.450946 -0.432448 -0.431076 -0.421032 -0.408712 -0.398860 -0.397513 -0.392838 -0.388271 -0.381238 -0.374498 -0.367927 -0.365549 -0.357948 -0.355864 -0.354165 -0.353510 -0.350665 -0.340083 -0.337347 -0.332892 -0.329895 -0.320665 -0.319873 -0.310495 -0.307754 -0.305140 -0.298485 -0.294899 -0.292540 -0.292039 -0.282893 -0.280224 -0.240306 -0.209225 -0.200927 -0.194069 -0.164421 -0.161695 -0.041647 -0.027734 -0.015681 0.041913 0.073273 0.081333 0.090136 0.093266 0.095096 0.098892 0.100879 0.105238 0.108229 0.109632 0.123952 0.124890 0.131060 0.133750 0.135887 0.141165 0.143295 0.150542 0.151674 0.155600 0.158860 0.159724 0.162050 0.165449 0.170060 0.171239 0.174751 0.176688 0.179873 0.182662 0.184012 0.190583 0.193784 0.196979 0.198169 0.203560 0.206733 0.209297 0.210483 0.216521 0.225115 0.231260 0.234655 0.242210 0.246152 0.255726 0.258154 0.263990 0.267276 0.273115 0.279272 0.281853 0.286595 0.295409 0.300067 0.300810 0.313418 0.313700 0.322961 0.329441 0.330685 0.345947 0.346678 0.348665 0.356790 0.366693 0.369877 0.375010 0.379703 0.381885 0.384940 0.386959 0.393736 0.398842 0.409600 0.411958 0.415449 0.420336 0.426042 0.436483 0.442410 0.452262 0.458590 0.462091 0.464966 0.474163 0.479616 0.483782 0.499633 0.504852 0.511335 0.527159 0.535652 0.542710 0.547621 0.571024 0.580917 0.590110 0.614637 0.624146 0.632273 0.650764 0.661889 0.670400 0.682541 0.724060 0.741470 0.752637 0.768735 0.784270 0.805099 0.811328 0.828025 0.834213 0.848924 0.857043 0.860673 0.876885 0.895875 0.908247 0.911028 0.935951 0.940649 0.945741 0.958513 0.976127 0.987140 0.995208 1.003094 1.017126 1.018108 1.035712 1.040441 1.048782 1.055334 1.066408 1.076530 1.078313 1.088408 1.092431 1.094817 1.099700 1.104822 1.121743 1.129058 1.138811 1.156641 1.171560 1.176076 1.185414 1.215613 1.232098 1.243398 1.245900 1.253241 1.275899 1.292144 1.300829 1.329333 1.339321 1.354022 1.370617 1.405973 1.419889 1.517659 1.547142 1.567821 1.633143 1.799022 22.324544 22.463082 22.545561 22.552844 22.556585 22.581652 22.606775 22.623301 22.633270 22.634164 22.643692 22.648250 22.657751 22.668736 22.697793 22.699705 22.726941 22.815689 31.527481 31.557150 31.558484 41.601388 29.116721 22.044713 22.048826 22.049052 15.956320 15.955240 15.956801 15.958395 15.959020 15.955019 15.956655 15.957224 15.957165 15.955089 15.956124 15.955959 15.953950 15.953901 15.956064 15.956982 15.956908 15.955118 2.444037 1.736062 2.008961 1.805609 1.548571 1.521361 1.490527 1.482448 1.457206 1.462648 1.429482 1.504897 1.491903 1.535590 1.503303 1.544658 1.519936 1.408769 1.506095 1.546805 1.316650 1.280445 1.259300 1.177429 1.228931 1.183579 1.148930 1.122883 1.161117 1.317809 1.142562 0.961813 1.329836 1.075817 1.239810 1.178198 1.120472 1.208244 1.130592 1.273431 1.650488 1.255510 1.402638 1.267161 1.218623 1.249455 1.249504 1.282017 1.215113 1.428034 1.324092 1.196212 1.239536 1.379692 1.566449 1.752886 1.189327 2.104642 1.720086 1.672523 1.686864 1.778400 1.423763 1.925426 1.252677 1.065148 1.336719 1.421396 1.092096 1.143831 1.113704 1.356119 1.104724 1.363388 1.199797 1.371154 1.138462 1.087431 1.296760 1.026523 1.215742 1.228961 1.424121 1.225172 1.032218 1.207072 1.412961 1.137257 1.199751 1.034989 1.324419 0.989394 1.246980 1.253622 1.295489 1.102365 1.371627 1.293926 1.286873 1.362844 1.362564 1.273385 1.291447 1.576820 1.363931 1.376622 1.498954 1.395605 1.418326 1.524777 1.675756 1.341658 1.253297 1.359118 1.493383 1.366320 1.579222 1.549380 1.709360 1.476825 1.779574 1.629071 1.659469 1.546143 1.822198 1.535586 1.986043 1.771286 1.731742 1.847443 1.845292 2.352609 2.112851 2.150359 2.160578 2.191180 2.016862 1.744893 1.948096 2.185078 1.980004 2.024543 1.714747 1.928855 2.038761 2.227530 2.074105 2.430453 1.938721 2.281084 2.065617 2.297993 2.702301 1.642813 2.004413 2.249823 2.104333 1.915906 1.742306 2.200179 2.114657 2.041103 2.668619 2.196765 2.317751 1.975100 3.373577 2.131145 2.072600 2.254580 2.276696 2.157921 2.208758 2.343614 2.243896 2.525967 2.501948 2.769561 2.589461 2.760027 2.758843 2.688094 2.685037 3.089841 3.057412 2.940020 2.940774 2.864412 2.870003 2.972438 2.950921 2.866514 2.963183 2.898619 2.934699 3.023466 2.751505 2.602348 2.677812 2.609725 2.628862 2.646709 2.691162 2.653048 2.665108 2.635797 2.622284 2.709202 2.755901 2.699560 2.658881 2.766627 2.726891 2.712530 2.879481 2.813545 2.838632 2.851194 2.770615 2.761022 2.800510 2.758239 2.659758 2.748578 2.723760 2.863698 2.809646 2.963640 2.915691 3.529971 3.769545 3.839972 3.814780 5.249236 57.411325 57.403821 57.404009 57.413351 57.409771 57.409953 57.410952 57.404302 57.381694 57.397513 57.392160 57.384451 57.386744 57.392627 57.392293 57.393393 57.394409 57.385179 80.072525 80.071614 80.072140 105.841509 9.366576303125D+02 PT9217S Wed Oct 4 01:08:10 2017 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 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85923 0.97037 0.83917 1.31153 1.02477 1.08309 0.40167 0.36324 0.19772 1.15956 0.83066 0.84120 0.80272 0.88789 0.90617 1.16775 0.06120 0.09274 0.35336 1.15955 0.83070 0.84080 0.78337 0.88852 0.91743 1.16290 0.05790 0.07369 0.37052 1.15916 0.83104 0.81780 0.77227 0.96024 1.17582 0.97902 0.13446 0.50222 0.16020 1.17435 0.81393 0.72682 0.61886 0.86841 0.81483 0.91313 0.06908 0.01157 0.17978 1.17434 0.81409 0.72917 0.66141 0.79406 0.92379 0.90821 0.04742 0.21131 0.18138 1.17433 0.81414 0.73112 0.63864 0.79390 0.93332 0.90302 0.05745 0.14836 0.17412 1.17433 0.81414 0.73009 0.64297 0.90730 0.80078 0.92221 0.14359 0.04789 0.17742 1.17434 0.81412 0.73134 0.62417 0.89211 0.84383 0.88812 0.13671 0.03835 0.15513 1.17436 0.81422 0.73435 0.60731 0.87007 0.86998 0.88109 0.06244 0.13669 0.14542 1.17449 0.81388 0.78518 0.29256 0.90476 0.73853 0.85728 0.10536 0.15595 0.03066 1.17421 0.81432 0.72534 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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 H 1S|2S|24 H 1S|2S|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 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0.49560 0.20596 0.50862 0.26491 0.51281 0.27088 0.50962 0.27624 0.51698 0.24682 0.51668 0.24703 0.50721 0.25089 0.51156 0.25114 0.50916 0.26891 0.50909 0.27763 0.51277 0.26802 0.50076 0.20713 0.51036 0.26599 0.51029 0.26311 0.50722 0.25950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N N 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 -0.217646 -0.095014 -0.070431 -0.469524 -0.144319 -0.441660 -0.368950 -0.358241 -0.308107 -0.290936 0.106285 -0.715998 -0.706620 0.163833 0.358722 0.375670 -0.609143 -0.606630 0.488484 -0.841087 -0.835737 -0.816696 0.187241 0.236958 0.205813 0.210277 0.177677 0.200474 0.189734 0.169228 0.239686 0.178332 0.205419 0.237751 0.214167 0.213868 0.298442 0.226470 0.216318 0.214139 0.236199 0.236291 0.241900 0.237299 0.221932 0.213277 0.219217 0.292105 0.223649 0.226600 0.233285 0.00000 7.72414715e-03 4.17456859e-01 1.23041170e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0196 1.0611 3.1274 3.3026 -118.7810 -126.5540 -140.4812 -0.9884 -0.5215 -1.7899 9.8244 2.0514 -11.8758 -0.9884 -0.5215 -1.7899 -67.7355 4.7299 14.6680 -21.2735 3.9957 -19.7978 -9.4636 3.2244 0.9994 -22.8406 -9447.1664 -2612.8903 -571.8244 -130.5212 20.4058 -88.7135 23.1619 -9.7431 31.9888 -2036.9205 -1827.9559 -547.0520 5.0190 -14.3521 -21.9620 0 -941.5229661 6.123E-9 1.059E-5 7.3042092,1.5251733,-8.8293826,-0.7348175,-0.3877266,-1.3307836 C01 [X(C18H29N3O1)] 0.0077241 0.4174569 1.2304117 @ -0.000004718 -0.000002327 -0.000034183 0.000009867 -0.000026518 -0.000030306 -0.000001775 -0.000002065 -0.000010290 -0.000012778 -0.000008315 0.000008276 -0.000041271 0.000059262 0.000005397 0.000015316 -0.000001849 0.000014859 0.000033205 0.000010347 0.000016068 -0.000010416 -0.000002438 0.000005305 -0.000019947 -0.000004726 0.000009772 -0.000009165 -0.000004565 0.000001196 0.000023442 -0.000030202 0.000034323 0.000013013 -0.000000243 0.000014243 0.000001881 0.000004008 -0.000011114 0.000004601 -0.000005402 0.000001922 -0.000008604 0.000002146 0.000005780 0.000014392 -0.000005266 -0.000001666 0.000004676 0.000004271 -0.000001606 -0.000005628 0.000001179 0.000002220 -0.000004981 -0.000005468 -0.000002527 0.000000239 -0.000014084 -0.000004114 0.000000078 0.000001640 -0.000001350 0.000001627 -0.000000999 0.000003633 0.000005811 -0.000009122 -0.000006390 0.000001949 -0.000000769 -0.000004309 0.000000827 0.000009235 -0.000006810 -0.000005329 -0.000000413 -0.000001279 -0.000004182 0.000002061 -0.000006038 -0.000007173 -0.000004284 -0.000001867 0.000001251 -0.000001847 0.000000677 0.000004703 0.000006244 -0.000001061 0.000002175 0.000000672 0.000005895 0.000001479 -0.000002149 -0.000007999 -0.000002240 0.000000659 -0.000003486 -0.000002810 0.000003801 -0.000001784 0.000002848 0.000003880 0.000009310 0.000001436 -0.000002722 -0.000001983 0.000004467 0.000011983 -0.000003471 -0.000000815 0.000007742 0.000002485 -0.000000203 0.000010176 -0.000009050 -0.000004214 0.000005738 -0.000002032 -0.000004490 -0.000000985 -0.000000689 0.000002782 -0.000005549 0.000001745 -0.000000751 0.000009517 -0.000007078 -0.000001590 0.000006547 -0.000001081 -0.000001014 0.000003690 0.000003958 0.000008873 0.000002089 0.000006935 0.000000220 -0.000004650 0.000005548 0.000001556 -0.000006807 0.000003450 -0.000002401 -0.000001336 0.000000402 -0.000002961 -0.000005387 -0.000002841 -0.000003259 -0.000006399 0.000003005 274.21209999999985 AuxInfo=1/0/N:13,12,22,20,21,10,9,8,7,17,18,6,19,15,16,5,14,11,4,3,2,1/E:(4,5)(10,11)(14,15)/CRV:10.3,11.3,13.3,14.3,15.3,17.3,18.3,22.1/rA:51O1NNNCCCCCCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s4;s13;s13;s13;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000115501 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:13,12,22,20,21,10,9,8,7,17,18,6,19,15,16,5,14,11,4,3,2,1/E:(4,5)(10,11)(14,15)/CRV:10.3,11.3,13.3,14.3,15.3,17.3,18.3,22.1/rA:51O1NNNCCCCCCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s4;s13;s13;s13;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6781.inp" -scrdir="/scratch/" chk=000115501-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000033 0.163673 0.024273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.059877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1849.2652306078 278 644 278 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C18H29N3O 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 0 274.21209999999985 AuxInfo=1/0/N:13,12,22,20,21,10,9,8,7,17,18,6,19,15,16,5,14,11,4,3,2,1/E:(4,5)(10,11)(14,15)/CRV:10.3,11.3,13.3,14.3,15.3,17.3,18.3,22.1/rA:51O1NNNCCCCCCC3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s17s18;s15;s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s4;s13;s13;s13;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4898126 0.1339399 0.1120131 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= 18145 NPrTT= 90649 LenC2= 15423 LenP2D= 47266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.64D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 266 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -941.034089148777 -940.995256142984 0.038833005793 -941.312584049432 -0.317327906448 -941.231115441264 0.081468608168 -941.476553780880 -0.245438339616 -941.521350996460 -0.044797215580 -941.522407845396 -0.001056848935 -941.522737789585 -0.000329944189 -941.522783090890 -0.000045301305 -941.522787562348 -0.000004471458 -941.522912524410 -0.000124962063 -941.522918686565 -0.000006162155 -941.522917997728 0.000000688838 -941.522918857167 -0.000000859440 -941.522918882483 -0.000000025315 -941.522918884648 -0.000000002165 -941.522918884771 -0.000000000124 -941.522918884837 -0.000000000066 -941.522918885 18 9.366578597550e+02 -5.888050604228e+03 2.160604594980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254308 IEndB= 254308 NGot= 402653184 MDV= 402493079 LenX= 402493079 LenY= 402415354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 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= 730000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.77D+02 9.39D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.24D+01 2.42D+00. 153 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.33D-01 5.01D-02. 153 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.91D-05 7.33D-04. 74 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 6.11D-09 6.23D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.73D-13 7.00D-08. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 4.86D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 691 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.965 3.016 222.889 -5.497 12.921 157.752 434.802 13.945 369.924 -10.310 48.471 308.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8157.500S Wed Oct 4 01:42:24 2017 -18.73000 -14.03306 -13.98863 -13.98497 -9.99742 -9.93835 -9.93516 -9.91641 -9.91621 -9.91559 -9.91454 -9.91448 -9.91243 -9.91221 -9.91009 -9.89915 -9.89582 -9.89329 -9.88930 -9.88185 -9.88104 -9.87708 -0.94430 -0.85743 -0.85245 -0.81979 -0.77388 -0.71042 -0.70744 -0.69450 -0.68836 -0.66469 -0.63383 -0.62836 -0.60935 -0.60758 -0.58410 -0.55500 -0.53967 -0.52933 -0.52008 -0.50406 -0.49046 -0.47173 -0.45094 -0.43245 -0.43107 -0.42103 -0.40871 -0.39886 -0.39751 -0.39284 -0.38827 -0.38124 -0.37450 -0.36793 -0.36555 -0.35795 -0.35586 -0.35416 -0.35351 -0.35067 -0.34008 -0.33735 -0.33289 -0.32990 -0.32067 -0.31987 -0.31049 -0.30775 -0.30514 -0.29849 -0.29490 -0.29254 -0.29204 -0.28289 -0.28022 -0.24030 -0.20922 -0.20092 -0.19407 -0.16442 -0.16170 -0.04165 -0.02773 -0.01568 0.04191 0.07328 0.08133 0.09014 0.09327 0.09510 0.09889 0.10088 0.10524 0.10823 0.10963 0.12395 0.12489 0.13106 0.13375 0.13589 0.14117 0.14330 0.15054 0.15167 0.15560 0.15886 0.15972 0.16205 0.16545 0.17006 0.17124 0.17475 0.17669 0.17987 0.18266 0.18401 0.19058 0.19379 0.19698 0.19817 0.20356 0.20673 0.20930 0.21048 0.21652 0.22512 0.23126 0.23465 0.24221 0.24615 0.25573 0.25815 0.26399 0.26728 0.27312 0.27927 0.28185 0.28660 0.29541 0.30007 0.30081 0.31341 0.31369 0.32296 0.32944 0.33069 0.34595 0.34667 0.34866 0.35679 0.36669 0.36988 0.37500 0.37970 0.38189 0.38493 0.38696 0.39373 0.39885 0.40960 0.41197 0.41544 0.42035 0.42602 0.43648 0.44242 0.45226 0.45859 0.46210 0.46497 0.47416 0.47962 0.48379 0.49963 0.50486 0.51133 0.52718 0.53564 0.54271 0.54762 0.57103 0.58092 0.59011 0.61465 0.62414 0.63228 0.65077 0.66189 0.67042 0.68256 0.72407 0.74147 0.75264 0.76874 0.78428 0.80510 0.81134 0.82803 0.83424 0.84894 0.85705 0.86069 0.87689 0.89588 0.90825 0.91103 0.93595 0.94065 0.94575 0.95851 0.97613 0.98713 0.99520 1.00309 1.01712 1.01811 1.03571 1.04044 1.04878 1.05533 1.06641 1.07653 1.07831 1.08841 1.09243 1.09482 1.09970 1.10482 1.12175 1.12906 1.13881 1.15664 1.17156 1.17607 1.18541 1.21562 1.23210 1.24340 1.24590 1.25324 1.27590 1.29214 1.30083 1.32933 1.33932 1.35403 1.37062 1.40597 1.41989 1.51766 1.54714 1.56783 1.63314 1.79904 22.32454 22.46308 22.54556 22.55284 22.55659 22.58165 22.60678 22.62330 22.63327 22.63417 22.64369 22.64825 22.65775 22.66874 22.69779 22.69971 22.72694 22.81569 31.52749 31.55716 31.55849 41.60139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N N 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 -0.217661 -0.094981 -0.070392 -0.469447 -0.144397 -0.441668 -0.368940 -0.358187 -0.308054 -0.291002 0.106306 -0.715991 -0.706583 0.163844 0.358777 0.375682 -0.609115 -0.606700 0.488465 -0.841108 -0.835748 -0.816703 0.187250 0.236930 0.205828 0.210275 0.177657 0.200448 0.189712 0.169221 0.239673 0.178329 0.205436 0.237741 0.214164 0.213863 0.298428 0.226460 0.216308 0.214135 0.236193 0.236290 0.241901 0.237300 0.221931 0.213277 0.219215 0.292102 0.223651 0.226597 0.233288 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 O N N N C C C C C C C C C C C C C C C C C C -0.217661 -0.094981 -0.070392 -0.171020 0.042852 0.001090 0.018992 0.031973 0.100840 0.092763 0.106306 -0.050222 -0.049680 0.163844 0.358777 0.375682 -0.372922 -0.370410 0.488465 -0.139976 -0.111153 -0.133168 0.00000 1.99777152e-02 -3.87771884e-01 -1.23989246e+00 2.97964669e+02 3.01645853e+00 2.22889238e+02 -5.49713559e+00 1.29205007e+01 1.57752122e+02 -8.0365 -0.0006 -0.0005 0.0006 3.6797 3.9113 10.7861 21.3964 31.7455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1466 21.1348 31.4165 39.0065 56.4802 63.9206 74.7157 89.1876 105.0110 132.8543 144.2395 159.3561 162.7446 181.3994 196.4081 199.3134 207.5345 231.0530 235.5484 259.9397 268.4150 272.8513 279.5648 306.9266 323.9142 329.1384 350.7241 372.7053 385.8564 447.4757 463.9712 470.8840 497.3760 518.8079 528.5216 548.6764 563.0133 573.7164 578.6931 611.7981 690.7345 718.5168 729.1120 767.6993 779.9737 801.6709 805.0196 821.6054 865.3226 884.5940 894.4540 929.6726 936.2862 955.0446 963.2704 965.3150 992.3598 1014.4661 1019.9420 1038.6399 1042.2947 1045.5578 1048.4491 1057.2678 1061.1807 1069.3155 1073.1534 1102.3276 1107.7710 1114.4290 1137.2576 1145.0035 1158.8979 1169.1085 1180.3002 1207.4644 1224.3130 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