Gaussian 09 GINC-KIMIK2151 CBGUSER 000152262 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.1669999999998 0 1 AuxInfo=1/0/N:23,21,20,17,15,14,13,12,11,9,16,8,22,18,19,10,6,7,2,4,3,5,1/CRV:13.3,14.3,15.3,18.1,20.1,22.1/rA:51OOOO1O1OO1CCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s11;s12;s13;s14;s10;s15;s2s4s8;s3s5s10;s17;s20;s6s7s16;s21;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s1;s21;s21;s2;s23;s23;s23;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17919.inp" -scrdir="/scratch/" chk=000152262.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 23 23 23 10 43 18 46 19 50 18 19 22 51 22 9 10 18 24 11 25 26 16 19 12 27 28 13 29 30 14 31 32 15 33 34 17 35 36 22 37 38 20 39 40 21 41 42 23 44 45 47 48 49 1.4396 0.9722 1.3577 0.9809 1.3566 0.9809 1.2245 1.2261 1.3549 0.9809 1.2231 1.5502 1.5585 1.5265 1.0995 1.5365 1.0957 1.097 1.539 1.5351 1.5332 1.0959 1.0969 1.5325 1.0973 1.0976 1.5307 1.097 1.0971 1.5306 1.0966 1.0964 1.5315 1.0971 1.0972 1.5094 1.0969 1.0976 1.5309 1.0971 1.0971 1.5291 1.0968 1.0966 1.5204 1.0962 1.0963 1.0947 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 19 22 9 9 9 10 10 18 8 8 8 11 11 25 1 1 1 8 8 16 9 9 9 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 14 14 14 17 17 35 10 10 10 22 22 37 15 15 15 20 20 39 2 2 4 3 3 5 17 17 17 21 21 41 20 20 20 23 23 44 6 6 7 21 21 21 47 47 48 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 43 46 50 51 10 18 24 18 24 24 11 25 26 25 26 26 8 16 19 16 19 19 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 17 35 36 35 36 36 22 37 38 37 38 38 20 39 40 39 40 40 4 8 8 5 10 10 21 41 42 41 42 42 23 44 45 44 45 45 7 16 16 47 48 49 48 49 49 108.8713 111.8734 111.9117 111.9461 114.0901 109.1213 107.2396 111.9832 107.0046 107.0347 112.6095 110.0739 109.7962 108.3276 108.79 107.0749 109.0157 106.7129 101.5363 117.7108 110.5566 109.9975 113.4181 110.3847 108.995 107.9244 109.0577 106.8454 115.9139 108.7323 108.3924 108.7495 108.334 106.3038 113.6446 108.8477 108.7734 109.4573 109.1604 106.7253 111.1548 109.5201 109.6575 109.6518 109.5699 107.2016 113.3372 109.3218 109.2011 108.9448 109.0528 106.7733 115.3028 110.804 109.1496 106.4946 108.2619 106.4285 113.315 109.0397 108.9992 109.3116 109.1895 106.7775 122.5585 112.5816 124.8598 121.7078 113.7802 124.5091 111.2579 109.5736 109.3848 109.657 109.7186 107.1579 111.4454 109.8662 109.8854 109.2386 109.0664 107.2392 123.739 111.5793 124.6761 111.0135 110.2627 110.9915 108.07 108.3165 108.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 46 46 50 50 51 51 10 10 10 18 18 18 24 24 24 9 9 9 18 18 18 24 24 24 9 9 10 10 24 24 8 8 8 25 25 25 26 26 26 1 1 1 8 8 8 19 19 19 1 1 8 8 16 16 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 10 10 37 37 38 38 15 15 15 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 20 20 20 44 44 44 45 45 45 1 1 1 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 10 10 10 18 18 19 19 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 8 16 19 4 8 5 10 7 16 11 25 26 11 25 26 11 25 26 1 16 19 1 16 19 1 16 19 2 4 2 4 2 4 12 27 28 12 27 28 12 27 28 22 37 38 22 37 38 22 37 38 3 5 3 5 3 5 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 17 35 36 17 35 36 17 35 36 20 39 40 20 39 40 20 39 40 6 7 6 7 6 7 21 41 42 21 41 42 21 41 42 23 44 45 23 44 45 23 44 45 47 48 49 47 48 49 47 48 49 -177.7548 -49.6558 65.5399 -0.0428 179.9758 -0.2268 -179.6268 0.3674 179.5318 -174.2323 -53.2452 64.3863 59.6813 -179.3316 -61.7002 -55.9276 65.0595 -177.309 -54.2714 -175.9129 56.5318 70.301 -51.3404 -178.8958 -172.7101 65.6484 -61.9069 -113.8694 66.1497 118.8415 -61.1394 1.8708 -178.1101 -178.2491 -57.0015 60.0549 59.7707 -178.9817 -61.9253 -56.2966 64.9509 -177.9927 69.3623 -51.674 -168.5591 -167.8189 71.1448 -45.7403 -39.9962 -161.0325 82.0824 -173.3556 7.2639 71.0687 -108.3119 -60.6113 120.0081 -176.1801 60.9921 -54.1678 61.201 -61.6268 -176.7867 -54.5192 -177.347 67.4932 177.35 -60.3952 55.5306 -59.8312 62.4236 178.3494 55.3067 177.5615 -66.5127 -179.2736 59.4089 -57.9668 58.8093 -62.5082 -179.8839 -57.6694 -178.9869 63.6373 -178.9625 -57.2296 59.2533 -57.7221 64.0108 -179.5063 59.6796 -178.5875 -62.1046 -178.9545 59.0614 -57.156 59.1019 -62.8822 -179.0995 -57.0875 -179.0716 64.711 115.4929 -65.352 -121.1597 57.9954 -7.0609 172.0942 179.6123 58.1852 -59.01 -58.5554 -179.9825 62.8222 57.9203 -63.5068 179.2979 178.3715 -60.4071 57.3542 -60.2501 60.9713 178.7326 57.189 178.4104 -63.8284 -60.3392 179.9246 60.1899 178.0743 58.3381 -61.3966 61.1553 -58.5809 -178.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18915 NPrTT= 94962 LenC2= 13378 LenP2D= 40968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.03D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00179 0.00288 0.00305 0.00329 0.00342 0.00351 0.00358 0.00363 0.00374 0.00390 0.00483 0.00493 0.00671 0.00711 0.01616 0.02228 0.02273 0.02300 0.03371 0.03441 0.03446 0.03446 0.03456 0.03457 0.03467 0.03518 0.03545 0.03651 0.03843 0.03968 0.04250 0.04544 0.04747 0.04759 0.04799 0.04800 0.04803 0.04804 0.04810 0.04812 0.04865 0.04890 0.05087 0.05361 0.05540 0.05619 0.06175 0.07306 0.08192 0.08281 0.08406 0.08442 0.08446 0.08455 0.08462 0.08463 0.08468 0.08528 0.09231 0.12087 0.12193 0.12269 0.12275 0.12294 0.12296 0.12296 0.12302 0.12329 0.12844 0.15152 0.15536 0.16000 0.16001 0.16012 0.16065 0.16584 0.16827 0.18344 0.19313 0.20233 0.21426 0.21897 0.21905 0.21909 0.21911 0.21935 0.21982 0.22162 0.22994 0.23726 0.24768 0.25041 0.25108 0.26042 0.26543 0.27488 0.28062 0.28872 0.29169 0.29205 0.29299 0.29342 0.29360 0.29430 0.29566 0.29910 0.30317 0.30786 0.31025 0.33364 0.33582 0.33727 0.33949 0.33982 0.33999 0.34001 0.34003 0.34006 0.34011 0.34025 0.34031 0.34050 0.34060 0.34076 0.34083 0.34097 0.34103 0.34158 0.34213 0.34264 0.34275 0.34301 0.34635 0.37486 0.39019 0.41553 0.47529 0.49338 0.51236 0.51247 0.51420 0.53023 0.53721 0.90997 0.91964 0.93295 RFO step: Lambda=-2.39299897D-08. 1 2 3 0.00142765 0.00000136 0.00000000 0.00000107 0.00000001 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 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 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 2.73953 1.88668 2.67012 1.88264 2.65681 1.88125 2.35167 2.34886 2.63066 1.88315 2.37596 2.92667 2.97641 2.89695 2.09212 2.92024 2.09188 2.08711 2.94933 2.93270 2.92021 2.09160 2.09950 2.91966 2.09654 2.09856 2.92016 2.09761 2.09851 2.92025 2.09775 2.09832 2.92056 2.09808 2.09834 2.85771 2.08945 2.08411 2.92039 2.09811 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0.00014 0.00014 0.00014 0.00015 0.00014 0.00014 0.00026 0.00025 0.00025 0.00025 0.00025 0.00025 0.00025 0.00024 0.00025 2.73955 1.88671 2.67010 1.88264 2.65674 1.88124 2.35169 2.34885 2.63070 1.88316 2.37597 2.92666 2.97630 2.89693 2.09212 2.92024 2.09189 2.08711 2.94942 2.93270 2.92021 2.09161 2.09949 2.91965 2.09654 2.09855 2.92015 2.09761 2.09851 2.92024 2.09775 2.09831 2.92055 2.09807 2.09834 2.85768 2.08946 2.08408 2.92038 2.09811 2.09836 2.92141 2.09833 2.09826 2.91800 2.09642 2.09625 2.09099 2.08949 2.09113 1.88607 1.89529 1.91114 1.91213 1.97049 1.91275 1.91851 1.91238 1.86733 1.87985 1.97795 1.90329 1.89685 1.88745 1.92456 1.87068 1.84598 1.95190 1.91822 1.95300 1.90201 1.89210 1.96048 1.91390 1.91175 1.90190 1.90516 1.86834 1.97372 1.90398 1.91185 1.90776 1.90735 1.85544 1.97802 1.90522 1.90834 1.90720 1.90649 1.85451 1.97781 1.90644 1.90779 1.90705 1.90680 1.85385 1.97897 1.90631 1.90721 1.90700 1.90645 1.85372 1.96490 1.89350 1.93928 1.89131 1.90710 1.86436 1.97887 1.90669 1.90711 1.90677 1.90659 1.85364 2.11050 1.95079 2.22123 2.14110 1.93000 2.21195 1.97868 1.90822 1.90784 1.90549 1.90587 1.85357 1.97255 1.90491 1.90473 1.91187 1.91192 1.85408 2.12377 1.94875 2.21054 1.93667 1.94732 1.93685 1.88137 1.87755 1.88128 3.06620 -1.08683 1.01559 0.03373 3.13923 0.01952 -3.13853 -0.02143 3.10396 -2.96989 -0.86661 1.16722 1.17640 -3.00351 -0.96968 -0.88642 1.21686 -3.03249 -1.27820 2.87554 0.78326 0.85891 -1.27054 2.92037 2.89217 0.76273 -1.32955 -2.84256 0.26013 1.26949 -1.91100 -0.75585 2.34683 3.09256 -1.07310 0.97240 0.98033 3.09785 -1.13983 -1.05992 1.05761 3.10311 0.94826 -1.14480 3.09389 3.01579 0.92273 -1.12177 -1.16932 3.02080 0.97630 3.13967 -0.01921 1.12425 -2.03463 -1.00531 2.11899 3.13577 1.00893 -1.01541 1.01139 -1.11545 -3.13979 -1.02349 3.13285 1.10851 3.13703 -1.01623 1.00574 -1.02144 1.10849 3.13046 1.00251 3.13244 -1.12878 3.13628 1.00579 -1.01576 1.00745 -1.12304 3.13859 -1.01458 3.13811 1.11656 3.13665 -1.01542 1.00558 -1.01639 1.11473 3.13573 1.00495 3.13607 -1.12611 3.13819 1.00716 -1.01389 1.00745 -1.12358 3.13855 -1.01351 3.13865 1.11759 2.90983 -0.24895 -1.27903 1.84538 0.74629 -2.41249 3.13847 1.00810 -1.01414 -1.01374 3.13908 1.11684 1.00707 -1.12330 3.13765 3.14032 -1.01088 1.00841 -1.01097 1.12101 3.14029 1.00865 3.14063 -1.12327 -1.04322 -3.14154 1.04331 3.11188 1.01356 -1.08477 1.08467 -1.01365 -3.11198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.007646 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.855139e-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 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 23 23 23 10 43 18 46 19 50 18 19 22 51 22 9 10 18 24 11 25 26 16 19 12 27 28 13 29 30 14 31 32 15 33 34 17 35 36 22 37 38 20 39 40 21 41 42 23 44 45 47 48 49 1.4497 0.9984 1.413 0.9963 1.4059 0.9955 1.2445 1.243 1.3921 0.9965 1.2573 1.5487 1.5751 1.533 1.1071 1.5453 1.107 1.1045 1.5607 1.5519 1.5453 1.1068 1.111 1.545 1.1094 1.1105 1.5453 1.11 1.1105 1.5453 1.1101 1.1104 1.5455 1.1103 1.1104 1.5122 1.1057 1.1029 1.5454 1.1103 1.1104 1.5459 1.1104 1.1104 1.5441 1.1094 1.1093 1.1065 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 19 22 9 9 9 10 10 18 8 8 8 11 11 25 1 1 1 8 8 16 9 9 9 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 15 15 33 14 14 14 17 17 35 10 10 10 22 22 37 15 15 15 20 20 39 2 2 4 3 3 5 17 17 17 21 21 41 20 20 20 23 23 44 6 6 7 21 21 21 47 47 48 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 43 46 50 51 10 18 24 18 24 24 11 25 26 25 26 26 8 16 19 16 19 19 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 17 35 36 35 36 36 22 37 38 37 38 38 20 39 40 39 40 40 4 8 8 5 10 10 21 41 42 41 42 42 23 44 45 44 45 45 7 16 16 47 48 49 48 49 49 108.07 108.5946 109.4953 109.5589 112.8963 109.5948 109.9254 109.5734 106.9909 107.7039 113.3328 109.0492 108.6813 108.1399 110.2691 107.1816 105.7666 111.8371 109.9071 111.9016 108.9728 108.4089 112.3245 109.6578 109.5365 108.9736 109.1567 107.0477 113.0869 109.0904 109.5402 109.3063 109.283 106.3082 113.3315 109.1617 109.3403 109.2755 109.2325 106.2554 113.3215 109.232 109.3061 109.2659 109.2515 106.2178 113.3859 109.2241 109.2749 109.2645 109.2306 106.2105 112.5771 108.4906 111.114 108.3687 109.2676 106.818 113.3815 109.2466 109.2675 109.2495 109.2396 106.2056 120.9213 111.7733 127.2684 122.6762 110.58 126.7362 113.3697 109.3326 109.3119 109.1764 109.1985 106.2016 113.0194 109.1428 109.1339 109.5421 109.5438 106.2312 121.6848 111.6568 126.6511 110.9635 111.5727 110.9728 107.7941 107.5759 107.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 46 46 50 50 51 51 10 10 10 18 18 18 24 24 24 9 9 9 18 18 18 24 24 24 9 9 10 10 24 24 8 8 8 25 25 25 26 26 26 1 1 1 8 8 8 19 19 19 1 1 8 8 16 16 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 10 10 37 37 38 38 15 15 15 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 20 20 20 44 44 44 45 45 1 1 1 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 10 10 10 18 18 19 19 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 8 16 19 4 8 5 10 7 16 11 25 26 11 25 26 11 25 26 1 16 19 1 16 19 1 16 19 2 4 2 4 2 4 12 27 28 12 27 28 12 27 28 22 37 38 22 37 38 22 37 38 3 5 3 5 3 5 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 17 35 36 17 35 36 17 35 36 20 39 40 20 39 40 20 39 40 6 7 6 7 6 7 21 41 42 21 41 42 21 41 42 23 44 45 23 44 45 23 44 45 47 48 49 47 48 49 47 48 175.6465 -62.3008 58.1596 1.9241 179.8664 1.1157 -179.8274 -1.2234 177.8528 -170.188 -49.6806 66.848 67.3752 -172.1174 -55.5888 -50.814 69.6934 -173.7781 -73.2383 164.7504 44.874 49.2104 -72.8009 167.3227 165.7056 43.6943 -76.1821 -162.8593 14.9224 72.7466 -109.4718 -43.2974 134.4843 177.1621 -61.5113 55.6877 56.1408 177.4674 -65.3336 -60.7544 60.5721 177.7712 54.3326 -65.5953 177.2645 172.7959 52.8681 -64.2722 -66.9978 173.0743 55.9341 179.9242 -1.0663 64.451 -116.5395 -57.564 121.4455 179.6567 57.7966 -58.1885 57.9392 -63.9209 -179.906 -58.652 179.4879 63.5028 179.7069 -58.2557 57.5948 -58.5542 63.4832 179.3337 57.4084 179.4458 -64.7037 179.6848 57.6153 -58.2103 57.7109 -64.3586 179.8158 -58.143 179.7875 63.9618 179.6784 -58.2159 57.5792 -58.2711 63.8347 179.6297 57.543 179.6488 -64.5561 179.7905 57.6906 -58.1071 57.7072 -64.3928 179.8095 -58.0857 179.8144 64.0167 166.7588 -14.2211 -73.2428 105.7772 42.7989 -138.181 179.7925 57.7321 -58.1337 -58.1092 179.8304 63.9647 57.6746 -64.3859 179.7484 179.9198 -57.9264 57.7703 -57.9328 64.221 179.9177 57.7828 179.9366 -64.3667 -59.7868 -180.0114 59.763 178.2833 58.0587 -62.1669 62.1328 -58.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1669999999998 AuxInfo=1/0/N:23,21,20,17,15,14,13,12,11,9,16,8,22,18,19,10,6,7,2,4,3,5,1/CRV:13.3,14.3,15.3,18.1,20.1,22.1/rA:51OOOO1O1OO1CCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s11;s12;s13;s14;s10;s15;s2s4s8;s3s5s10;s17;s20;s6s7s16;s21;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s1;s21;s21;s2;s23;s23;s23;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6637224 0.0566489 0.0545949 -18.76457 -18.75157 -10.05945 -10.04476 -10.03956 -10.00041 -9.93653 -9.93107 -9.89775 -9.88809 -9.88155 -9.88008 -9.87856 -9.87826 -9.87686 -9.87631 -9.87566 -9.87011 -1.06020 -1.05309 -1.04229 -0.97570 -0.96804 -0.95286 -0.94322 -0.76668 -0.73820 -0.72975 -0.71420 -0.69093 -0.66412 -0.65127 -0.62179 -0.60188 -0.59327 -0.57150 -0.54654 -0.53000 -0.51675 -0.50977 -0.50800 -0.49450 -0.47984 -0.47160 -0.44720 -0.43404 -0.43151 -0.42599 -0.42303 -0.41786 -0.41474 -0.40806 -0.40120 -0.39802 -0.38599 -0.37952 -0.37636 -0.37003 -0.36429 -0.35880 -0.35523 -0.34723 -0.34411 -0.33749 -0.33041 -0.32954 -0.31211 -0.30665 -0.30557 -0.29611 -0.29340 -0.29111 -0.28873 -0.28430 -0.28188 -0.27911 -0.27658 -0.27460 -0.27176 -0.27017 -0.25588 -0.24923 -0.24706 -0.23181 -0.21975 -0.07395 -0.05958 -0.04406 0.01857 0.02976 0.03424 0.05842 0.08717 0.08904 0.09443 0.09519 0.10087 0.10792 0.11195 0.11665 0.12017 0.13023 0.13222 0.13656 0.14378 0.14891 0.15008 0.15278 0.15829 0.16004 0.16794 0.16943 0.17190 0.17542 0.18282 0.18595 0.18683 0.18872 0.19292 0.20335 0.20443 0.20713 0.20869 0.21141 0.21181 0.22021 0.23224 0.23388 0.23493 0.23799 0.24127 0.24809 0.25211 0.25397 0.25679 0.27202 0.27867 0.28182 0.28458 0.29645 0.30033 0.30678 0.30808 0.30979 0.31697 0.32281 0.32882 0.33276 0.34019 0.34455 0.35088 0.35403 0.35799 0.37240 0.38240 0.38810 0.38942 0.39567 0.40766 0.41968 0.42827 0.43524 0.44611 0.45731 0.46250 0.46832 0.47522 0.47724 0.48997 0.49513 0.49773 0.50755 0.50852 0.51519 0.52079 0.52356 0.53355 0.53715 0.54180 0.54638 0.54951 0.55889 0.57725 0.58013 0.59463 0.61238 0.61875 0.62334 0.66074 0.67304 0.68489 0.69073 0.71715 0.72776 0.74023 0.76916 0.77971 0.78543 0.80398 0.80834 0.81927 0.83743 0.84304 0.85174 0.85573 0.86301 0.88316 0.90122 0.90954 0.92204 0.92849 0.93825 0.95254 0.95672 0.96776 0.98171 0.98380 0.99454 1.00283 1.01344 1.02152 1.02803 1.03853 1.04468 1.04547 1.07881 1.09698 1.10312 1.11192 1.12951 1.14212 1.15343 1.15712 1.16515 1.16977 1.18488 1.19167 1.19950 1.20120 1.21010 1.21397 1.22991 1.25645 1.27841 1.30848 1.32124 1.37124 1.37892 1.43594 1.50166 1.54999 1.59570 1.66097 1.69125 1.70821 1.74827 1.77667 1.79839 22.34600 22.46117 22.49367 22.50572 22.55076 22.56975 22.58900 22.61512 22.63590 22.64489 22.66353 22.67991 22.69322 22.70367 22.70565 22.70895 41.42886 41.46693 41.48110 41.51691 41.54550 41.55412 41.58524 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 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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 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 0.5765 -0.1037 -5.0033 5.0375 -124.6986 -130.5790 -149.4902 -3.1004 -20.7146 3.7611 10.2240 4.3436 -14.5676 -3.1004 -20.7146 3.7611 347.1540 31.6608 5.8636 76.8550 -38.4998 -87.5289 14.2436 -15.5755 -46.6123 16.7429 -22284.0882 -1141.2228 -645.7485 -309.2786 -765.1371 -18.1493 11.3673 19.4767 18.8856 -3898.5201 -4089.8124 -343.7722 194.1658 -147.7391 -54.0387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1669999999998 AuxInfo=1/0/N:23,21,20,17,15,14,13,12,11,9,16,8,22,18,19,10,6,7,2,4,3,5,1/CRV:13.3,14.3,15.3,18.1,20.1,22.1/rA:51OOOO1O1OO1CCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s11;s12;s13;s14;s10;s15;s2s4s8;s3s5s10;s17;s20;s6s7s16;s21;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s1;s21;s21;s2;s23;s23;s23;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6660004 0.0560778 0.0538244 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= 264 264 264 264 264 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 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= 18915 NPrTT= 94962 LenC2= 13352 LenP2D= 40797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.08D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 262 262 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1150.91931221394 -1151.14383975874 -0.224527544799 -1151.28129779801 -0.137458039271 -1150.12116854708 1.160129250932 -1151.55121239378 -1.430043846703 -1151.60929409943 -0.058081705650 -1151.63932585181 -0.030031752384 -1151.64043454136 -0.001108689548 -1151.64044730698 -0.000012765618 -1151.64048567967 -0.000038372688 -1151.64029729694 0.000188382729 -1151.64029715735 0.000000139589 -1151.64029743929 -0.000000281941 -1151.64029753862 -0.000000099327 -1151.64029755193 -0.000000013312 -1151.64029755252 -0.000000000591 -1151.64029755261 -0.000000000086 -1151.64029755261 -0.000000000006 -1151.64029755 18 1.147527748484e+03 -6.574701170061e+03 2.335342453177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854291357. IVT= 269188 IEndB= 269188 NGot= 2818572288 MDV= 1976100740 LenX= 1976100740 LenY= 1976018503 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26805502e-01 -4.08009287e-02 -1.96844733e+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 8 8 8 8 8 8 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 -0.024957871 0.023236219 0.016065162 -0.001934848 0.002317846 -0.034685219 0.001303432 0.013004637 -0.031278355 0.000838647 0.019353591 0.034760817 0.000469479 -0.025831112 0.022336272 0.004020099 -0.001119640 -0.027062213 0.017658575 -0.014909976 0.044021658 0.001423128 0.001160124 -0.010670535 -0.001119646 0.003372555 0.006520123 0.007282199 -0.011598711 0.025421602 -0.002349815 0.001034143 -0.003076148 0.002001133 -0.004862123 0.003210696 0.007711441 -0.000118337 0.000185114 0.000902979 0.005262927 -0.004140434 -0.002416909 -0.003392720 0.003689120 -0.002258823 0.014393083 -0.031299391 0.003238062 0.003200841 -0.004135652 0.006427968 -0.030241180 0.001479000 -0.008968816 0.006726782 -0.010589454 0.004065079 -0.006011340 0.007393606 -0.000689421 0.004254564 -0.004229935 -0.028094335 0.016332666 -0.015591213 -0.006494458 -0.002081250 0.001278350 0.001948065 -0.000458841 -0.004987960 0.002328662 -0.007071721 -0.001071342 0.004013678 -0.000191175 0.005241832 0.001237976 0.008658008 0.000102608 -0.000518759 0.000291739 -0.008944181 0.000359518 0.000529740 0.008160602 0.000240525 -0.008887111 0.000472912 -0.001666959 0.008279929 -0.000003346 -0.000713700 -0.000474871 -0.008498479 -0.000229589 0.000430730 0.008158739 0.000702458 -0.008240416 -0.000031816 0.000019465 0.008199698 -0.000002478 0.000482373 -0.000715313 -0.008136998 -0.005146250 0.003356219 0.007170151 0.001254133 -0.000484310 -0.004946128 -0.000677571 0.000829374 0.007989443 0.000165262 -0.008271994 0.000171276 -0.000212206 -0.000851353 -0.008005121 -0.001244113 0.008143858 -0.000064266 0.015869348 -0.007228856 0.009289330 0.001943483 -0.007792960 0.000317049 0.001558428 0.000345359 0.007913517 -0.000788686 0.011697715 0.004380650 -0.001351565 0.007213367 0.000093184 -0.007938172 -0.001897938 0.001359907 -0.000912499 -0.000583690 -0.007288766 0.000108331 -0.011535121 -0.001225092 0.011111081 -0.006773657 0.002781801 0.044021658 0.010621116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.67178552000 -1151.67180253646 -0.000017016461 -1151.67180234252 0.000000193935 -1151.67180258646 -0.000000243934 -1151.67180259684 -0.000000010386 -1151.67180260094 -0.000000004098 -1151.67180260105 -0.000000000108 -1151.67180260106 -0.000000000012 -1151.67180260 8 1.146167823320e+03 -6.546414360569e+03 2.322148002433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854291357. IVT= 269188 IEndB= 269188 NGot= 2818572288 MDV= 1976100740 LenX= 1976100740 LenY= 1976018503 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832532 -18.828884 -18.819400 -18.791697 -18.786095 -18.774346 -18.767286 -10.063049 -10.051872 -10.045439 -10.004962 -9.940990 -9.933549 -9.896832 -9.887628 -9.884350 -9.883669 -9.882668 -9.881609 -9.881319 -9.880987 -9.880897 -9.875729 -1.041501 -1.035157 -1.024066 -0.963750 -0.957317 -0.944325 -0.942258 -0.766511 -0.731223 -0.722231 -0.706951 -0.684101 -0.657546 -0.646365 -0.617562 -0.586419 -0.580302 -0.561440 -0.539218 -0.521594 -0.513215 -0.505976 -0.503646 -0.493885 -0.480204 -0.454347 -0.444614 -0.434398 -0.426726 -0.426083 -0.423844 -0.419144 -0.411661 -0.409317 -0.394065 -0.390567 -0.376938 -0.375161 -0.371241 -0.361952 -0.361470 -0.358098 -0.354705 -0.348321 -0.341434 -0.334113 -0.330427 -0.327130 -0.308687 -0.305348 -0.304102 -0.299046 -0.293767 -0.291755 -0.289005 -0.287106 -0.282484 -0.278368 -0.273643 -0.272176 -0.268661 -0.267040 -0.259583 -0.250757 -0.249092 -0.238758 -0.236063 -0.079048 -0.071794 -0.052875 0.017617 0.022105 0.031753 0.055880 0.087009 0.088352 0.092131 0.095405 0.101228 0.105139 0.110640 0.113789 0.116583 0.120927 0.126787 0.127878 0.138823 0.142410 0.144209 0.153025 0.155626 0.157938 0.161484 0.163653 0.165899 0.171540 0.176079 0.178155 0.180799 0.182787 0.190314 0.194980 0.197173 0.199659 0.200419 0.203647 0.206810 0.214031 0.224060 0.229717 0.232991 0.235255 0.241113 0.242999 0.246146 0.247788 0.251528 0.265319 0.269633 0.275019 0.281141 0.282560 0.292820 0.300078 0.311119 0.312427 0.317739 0.322579 0.324143 0.332885 0.338893 0.346821 0.347700 0.352335 0.366281 0.369428 0.375869 0.382187 0.386433 0.391626 0.394752 0.404433 0.416983 0.422845 0.430097 0.431522 0.454191 0.456731 0.462268 0.470077 0.475988 0.482396 0.492352 0.496047 0.499197 0.505012 0.509426 0.519240 0.521925 0.534864 0.541284 0.551533 0.558071 0.560695 0.575792 0.591409 0.592431 0.604425 0.614498 0.634433 0.640420 0.659006 0.676000 0.700211 0.715311 0.731474 0.751260 0.760007 0.763471 0.768773 0.790391 0.802287 0.820388 0.829907 0.842178 0.845915 0.859966 0.872943 0.878183 0.884187 0.896328 0.909932 0.923045 0.924622 0.940579 0.959662 0.962336 0.972931 0.978605 0.990986 1.006539 1.010479 1.021007 1.026682 1.041967 1.044321 1.055993 1.071271 1.073959 1.087509 1.091667 1.101523 1.117616 1.132344 1.147166 1.156115 1.166346 1.176273 1.185080 1.190968 1.197060 1.208308 1.221746 1.242254 1.249197 1.276081 1.311789 1.340299 1.369088 1.383651 1.440024 1.518985 1.552646 1.572388 1.632214 1.642368 1.713116 1.738974 1.747519 1.807604 22.355271 22.401162 22.475666 22.500975 22.550336 22.574499 22.588579 22.612868 22.635886 22.647359 22.655985 22.671826 22.685917 22.696791 22.697004 22.703941 41.432305 41.452055 41.458234 41.516042 41.531804 41.541371 41.576099 29.115844 29.115919 29.115974 29.117062 29.116473 29.116563 29.116836 15.957517 15.955470 15.957022 15.959728 15.955863 15.953455 15.956640 15.957573 15.958001 15.958935 15.958066 15.958232 15.958091 15.958701 15.957614 15.957732 2.497886 2.510540 2.509938 2.704845 2.852180 2.849367 2.669608 1.592584 1.409076 1.376561 1.384239 1.410021 1.568200 1.620424 1.479306 1.717283 1.829467 1.731881 1.653421 1.613531 1.231999 1.216302 1.264964 1.528751 1.544777 1.646317 1.827368 1.723458 1.753615 1.956772 1.389223 1.981358 1.545256 1.162114 1.666202 1.196267 1.161928 1.391446 1.337649 1.421998 1.742335 1.867596 1.665208 1.516140 1.795181 1.517588 1.403589 1.203568 1.299456 1.230742 1.962882 2.345980 2.347624 1.463327 1.413345 1.460219 1.801396 1.223507 1.262331 1.173299 1.052774 1.004103 2.431571 1.934821 2.138025 2.442942 2.322926 2.292314 2.313772 2.370291 1.625297 1.588054 1.586953 1.831641 1.166354 0.954928 1.056043 1.039463 2.396756 1.433707 1.591112 1.242046 1.648926 1.352649 1.811450 1.950034 1.344562 1.213719 1.412894 1.136470 1.484482 0.970207 1.647791 1.485367 1.576682 1.697958 1.441978 1.359375 1.210198 0.901547 1.303743 1.518653 1.239093 1.158650 1.190280 1.322042 1.257765 1.438647 1.673574 1.752757 1.461732 1.267008 1.472137 1.480290 1.864250 1.792268 1.685754 2.200310 1.593533 1.623205 1.871704 1.261379 2.024167 1.496354 1.079411 1.019766 1.220319 1.640571 1.918888 1.536849 1.763808 1.965501 1.962189 1.831890 1.602563 1.636585 1.912020 1.595281 1.757463 1.660442 1.663715 2.042166 1.965846 2.412925 2.232608 2.346563 2.394214 2.002066 2.457687 2.140591 2.674738 2.302142 2.850086 2.605215 2.304353 2.028505 2.710177 1.852522 2.514016 1.904280 2.186024 2.064319 1.463645 1.633985 2.140736 2.584660 2.540537 2.424119 2.258286 2.405957 2.484789 2.340803 2.386323 2.441430 2.353440 2.548504 2.729479 2.557369 2.621861 2.716794 2.810876 2.853039 2.633447 2.724044 2.962117 2.954413 2.897226 2.892319 2.985911 2.840803 2.829149 2.752690 2.736642 3.038736 2.898594 3.043813 2.900798 3.096003 2.431720 3.000734 2.905270 3.064753 2.823099 2.879131 2.863865 2.860468 2.877822 2.952934 2.789100 2.589783 2.668365 2.933822 2.666868 2.687147 2.674735 2.582504 2.652753 2.561423 2.578611 2.758828 2.643035 2.642263 2.876314 2.740888 2.832198 2.821839 2.906655 2.889351 2.842006 3.012969 2.853442 3.066445 4.704541 3.363596 4.670256 4.854537 5.135637 5.131620 5.119730 5.233869 57.407909 57.400681 57.396583 57.416546 57.415798 57.411462 57.414891 57.412040 57.406235 57.391360 57.394307 57.385973 57.381234 57.372916 57.373061 57.377483 105.854838 105.852540 105.852859 105.841831 105.841132 105.840520 105.842423 1.146167823320D+03 PT13310.800S Sat Sep 2 11:42:10 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 1.13227 0.85947 0.93883 0.92617 1.15300 1.32641 0.99027 0.34300 0.48959 0.26412 1.13229 0.85941 0.95202 0.86970 1.25923 1.03503 1.18213 0.50590 0.22351 0.38158 1.13227 0.85943 0.94952 0.86939 1.26239 1.10964 1.10892 0.50030 0.30412 0.29919 1.13250 0.85916 0.97790 0.83438 1.00917 1.27421 1.11005 0.35803 0.38546 0.24228 1.13251 0.85914 0.97739 0.84282 1.00335 1.17759 1.20868 0.35359 0.28618 0.34270 1.13231 0.85938 0.95587 0.86675 1.11027 1.19508 1.16690 0.30959 0.42124 0.36388 1.13248 0.85919 0.97414 0.84410 1.19091 1.09712 1.11158 0.38383 0.36809 0.25453 1.17426 0.81395 0.72396 0.63044 0.85830 0.84531 0.94659 -0.00505 0.03325 0.14612 1.17424 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0.14387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O 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 -0.451613 -0.445466 -0.428096 -0.199881 -0.182930 -0.398912 -0.257598 -0.161947 -0.454518 0.183494 -0.390550 -0.394129 -0.389041 -0.386677 -0.382192 -0.562391 -0.373108 0.169624 0.071438 -0.353293 -0.356784 0.196176 -0.696891 0.263520 0.215409 0.264542 0.232732 0.181606 0.205683 0.190123 0.198536 0.191309 0.196566 0.192077 0.193239 0.190688 0.330433 0.281043 0.190543 0.188735 0.186849 0.188048 0.384777 0.194416 0.195270 0.381035 0.209861 0.214865 0.209232 0.388689 0.385460 0.00000 5.78868514e-01 -6.56932053e-02 -1.66485789e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4713 -0.1670 -4.2316 4.4833 -121.9029 -133.9345 -148.4027 4.4687 -13.2137 4.3574 12.8438 0.8122 -13.6560 4.4687 -13.2137 4.3574 392.0872 18.4411 1.7850 77.0778 10.9485 -42.6851 15.2924 -9.5957 -37.9338 20.0548 -21909.3645 -1183.7971 -595.1390 -169.3829 -356.5597 -47.3833 50.4749 59.8353 12.1154 -4051.6944 -4165.7067 -369.5131 173.7206 -89.6317 -69.8783 0 -1151.6718026 8.891E-9 9.285E-6 9.5490795,0.6038273,-10.1529068,3.3223346,-9.824032,3.239616 C01 [X(C16H28O7)] 0.5788685 -0.0656932 -1.6648579 @ -0.000020212 0.000015117 0.000018612 -0.000006902 -0.000020644 -0.000004167 -0.000004319 -0.000015313 0.000025698 -0.000010287 -0.000001686 -0.000000053 -0.000005615 0.000011376 -0.000010415 0.000015721 -0.000002023 -0.000025954 0.000011958 -0.000002696 -0.000004212 0.000006488 0.000009927 -0.000016047 0.000001086 0.000001004 -0.000001147 -0.000049849 -0.000021500 -0.000010673 0.000008095 -0.000001305 -0.000002020 -0.000007037 0.000003287 0.000001529 -0.000003923 0.000000699 0.000002825 0.000002810 0.000000931 0.000001285 0.000002626 0.000001509 0.000001805 0.000017754 0.000010193 -0.000027224 -0.000001300 0.000001998 0.000001656 0.000026889 0.000007319 0.000003579 0.000021297 0.000003561 0.000002693 -0.000001929 0.000001289 0.000002234 0.000000341 0.000004786 0.000004015 -0.000035488 0.000002484 0.000025788 0.000003848 0.000001393 0.000003393 0.000002847 -0.000012709 0.000002077 0.000005131 -0.000003803 -0.000000585 -0.000003187 0.000002200 0.000000198 -0.000001948 0.000003173 -0.000000872 0.000000277 -0.000003374 0.000000488 0.000000477 0.000001513 -0.000001497 0.000000103 0.000001401 -0.000000709 0.000001047 -0.000000646 -0.000002225 0.000000467 -0.000002168 -0.000000453 -0.000000474 0.000001136 0.000000355 -0.000000493 0.000002159 0.000002581 0.000000792 0.000000025 -0.000001751 -0.000001305 -0.000001512 0.000000513 0.000010196 -0.000002613 -0.000001832 -0.000003149 0.000001097 0.000009375 0.000000123 0.000003346 0.000001858 -0.000000437 0.000002182 0.000003680 -0.000001566 -0.000001646 0.000001455 0.000002110 0.000000549 -0.000001187 0.000019057 -0.000008300 -0.000009539 0.000000051 0.000002290 0.000003832 -0.000000256 0.000002546 0.000001951 0.000001542 -0.000005031 -0.000005240 0.000001592 0.000001156 -0.000001078 0.000000474 0.000003230 0.000003435 -0.000002207 -0.000001731 0.000001989 -0.000003111 0.000004741 -0.000002325 -0.000000205 -0.000000920 0.000002308 304.1669999999998 AuxInfo=1/0/N:23,21,20,17,15,14,13,12,11,9,16,8,22,18,19,10,6,7,2,4,3,5,1/CRV:13.3,14.3,15.3,18.1,20.1,22.1/rA:51OOOO1O1OO1CCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s11;s12;s13;s14;s10;s15;s2s4s8;s3s5s10;s17;s20;s6s7s16;s21;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s1;s21;s21;s2;s23;s23;s23;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000152262 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H28O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:23,21,20,17,15,14,13,12,11,9,16,8,22,18,19,10,6,7,2,4,3,5,1/CRV:13.3,14.3,15.3,18.1,20.1,22.1/rA:51OOOO1O1OO1CCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s11;s12;s13;s14;s10;s15;s2s4s8;s3s5s10;s17;s20;s6s7s16;s21;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s1;s21;s21;s2;s23;s23;s23;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23801.inp" -scrdir="/scratch/" chk=000152262-Freq.chk nprocshared=8 mem=21GB #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 000152262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000036 0.000011 0.091548 0.023804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.592062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.4267570064 286 664 286 90 90 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 C16H28O7 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 0 304.1669999999998 AuxInfo=1/0/N:23,21,20,17,15,14,13,12,11,9,16,8,22,18,19,10,6,7,2,4,3,5,1/CRV:13.3,14.3,15.3,18.1,20.1,22.1/rA:51OOOO1O1OO1CCCCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s11;s12;s13;s14;s10;s15;s2s4s8;s3s5s10;s17;s20;s6s7s16;s21;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s1;s21;s21;s2;s23;s23;s23;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6660005 0.0560778 0.0538244 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= 18915 NPrTT= 94962 LenC2= 13352 LenP2D= 40797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.08D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 261 262 262 262 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1150.97798477451 -1151.18720684404 -0.209222069523 -1151.28098034728 -0.093773503248 -1150.20688007200 1.074100275290 -1151.59890443330 -1.392024361300 -1151.66614700715 -0.067242573855 -1151.67146322420 -0.005316217047 -1151.67177308121 -0.000309857011 -1151.67186314809 -0.000090066880 -1151.67187604414 -0.000012896056 -1151.67180638327 0.000069660874 -1151.67180646202 -0.000000078747 -1151.67180652726 -0.000000065242 -1151.67180664820 -0.000000120939 -1151.67180665653 -0.000000008331 -1151.67180665674 -0.000000000213 -1151.67180665672 0.000000000019 -1151.67180665682 -0.000000000099 -1151.67180666 18 1.146167803302e+03 -6.546414355728e+03 2.322147988762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290693. IVT= 268524 IEndB= 268524 NGot= 2818572288 MDV= 1976101404 LenX= 1976101404 LenY= 1976019167 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037227. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.18D+02 3.76D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 5.80D+01 1.62D+00. 153 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.78D-01 4.19D-02. 151 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.40D-05 5.60D-04. 82 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 8.47D-09 8.03D-06. 8 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 7.21D-13 7.62D-08. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.11D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 703 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.540 -3.388 177.706 -6.595 -4.360 166.800 297.618 -9.412 301.289 -20.786 -15.597 347.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3295.800S Sat Sep 2 11:49:06 2017 -18.83253 -18.82888 -18.81940 -18.79170 -18.78610 -18.77435 -18.76728 -10.06305 -10.05187 -10.04544 -10.00496 -9.94099 -9.93355 -9.89683 -9.88763 -9.88435 -9.88367 -9.88267 -9.88161 -9.88132 -9.88099 -9.88090 -9.87573 -1.04150 -1.03516 -1.02407 -0.96375 -0.95732 -0.94432 -0.94226 -0.76651 -0.73122 -0.72223 -0.70695 -0.68410 -0.65755 -0.64637 -0.61756 -0.58642 -0.58030 -0.56144 -0.53922 -0.52159 -0.51322 -0.50598 -0.50365 -0.49388 -0.48020 -0.45435 -0.44461 -0.43440 -0.42673 -0.42608 -0.42384 -0.41914 -0.41166 -0.40932 -0.39407 -0.39057 -0.37694 -0.37516 -0.37124 -0.36195 -0.36147 -0.35810 -0.35471 -0.34832 -0.34143 -0.33411 -0.33043 -0.32713 -0.30869 -0.30535 -0.30410 -0.29905 -0.29377 -0.29175 -0.28901 -0.28711 -0.28248 -0.27837 -0.27364 -0.27218 -0.26866 -0.26704 -0.25958 -0.25076 -0.24909 -0.23876 -0.23606 -0.07905 -0.07179 -0.05288 0.01762 0.02211 0.03175 0.05588 0.08701 0.08835 0.09213 0.09540 0.10123 0.10514 0.11064 0.11379 0.11658 0.12093 0.12679 0.12788 0.13882 0.14241 0.14421 0.15303 0.15563 0.15794 0.16149 0.16365 0.16590 0.17154 0.17608 0.17815 0.18080 0.18279 0.19032 0.19498 0.19717 0.19966 0.20042 0.20365 0.20681 0.21403 0.22406 0.22972 0.23299 0.23526 0.24112 0.24300 0.24615 0.24779 0.25153 0.26532 0.26964 0.27502 0.28114 0.28256 0.29282 0.30008 0.31112 0.31243 0.31774 0.32258 0.32414 0.33288 0.33889 0.34682 0.34770 0.35234 0.36628 0.36943 0.37587 0.38219 0.38643 0.39163 0.39475 0.40443 0.41698 0.42284 0.43010 0.43152 0.45419 0.45673 0.46227 0.47008 0.47599 0.48239 0.49235 0.49605 0.49920 0.50501 0.50943 0.51924 0.52193 0.53486 0.54128 0.55153 0.55807 0.56070 0.57579 0.59141 0.59243 0.60442 0.61450 0.63443 0.64042 0.65901 0.67600 0.70021 0.71531 0.73148 0.75126 0.76000 0.76348 0.76877 0.79039 0.80229 0.82039 0.82991 0.84218 0.84591 0.85996 0.87294 0.87819 0.88419 0.89633 0.90993 0.92304 0.92462 0.94058 0.95966 0.96234 0.97293 0.97861 0.99099 1.00654 1.01048 1.02101 1.02668 1.04197 1.04432 1.05599 1.07127 1.07396 1.08751 1.09167 1.10152 1.11762 1.13234 1.14717 1.15611 1.16635 1.17627 1.18508 1.19097 1.19706 1.20831 1.22175 1.24226 1.24920 1.27608 1.31179 1.34030 1.36909 1.38365 1.44002 1.51899 1.55265 1.57239 1.63221 1.64237 1.71311 1.73897 1.74752 1.80760 22.35527 22.40116 22.47567 22.50097 22.55033 22.57450 22.58858 22.61287 22.63589 22.64736 22.65598 22.67183 22.68592 22.69679 22.69700 22.70394 41.43231 41.45205 41.45823 41.51604 41.53180 41.54137 41.57610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O 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 -0.451618 -0.445463 -0.428095 -0.199879 -0.182927 -0.398916 -0.257603 -0.161912 -0.454498 0.183483 -0.390559 -0.394133 -0.389044 -0.386678 -0.382194 -0.562415 -0.373110 0.169614 0.071427 -0.353288 -0.356792 0.196196 -0.696883 0.263511 0.215406 0.264532 0.232737 0.181607 0.205684 0.190127 0.198539 0.191310 0.196566 0.192079 0.193241 0.190687 0.330437 0.281046 0.190542 0.188737 0.186848 0.188048 0.384775 0.194419 0.195271 0.381037 0.209859 0.214864 0.209231 0.388691 0.385460 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 O O O O O O O C C C C C C C C C C C C C C C C -0.066843 -0.064426 -0.039404 -0.199879 -0.182927 -0.013456 -0.257603 0.101599 0.025440 0.183483 0.023784 0.001678 0.000805 0.001966 0.001735 0.049068 0.006170 0.169614 0.071427 0.021608 0.032897 0.196196 -0.062929 0.00000 5.81989853e-01 -6.32690033e-02 -1.66387119e+00 2.47539506e+02 -3.38772279e+00 1.77706192e+02 -6.59500544e+00 -4.36028068e+00 1.66800128e+02 -9.5315 -0.0015 0.0002 0.0009 1.7181 8.9834 9.8447 19.6378 27.0836 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 4.9063 19.6363 26.7120 30.7535 37.5137 44.2039 53.7350 64.0108 65.0086 77.7054 85.2034 94.4545 108.4932 113.5107 121.6063 129.5998 144.4591 150.2789 159.6635 171.3708 203.8598 225.9973 229.2246 260.5185 262.6858 276.0285 301.8455 330.0987 340.1325 347.3743 398.3974 444.0146 468.9653 479.4263 491.3952 504.5988 521.3495 528.7674 538.5483 580.6693 599.0185 611.8654 640.8848 656.5578 675.8061 719.9972 722.0596 726.7873 738.0726 749.1841 776.2705 787.4892 814.2176 854.3791 876.9095 883.5258 887.5820 915.9600 970.2333 980.0936 992.0059 1000.4156 1009.1026 1017.1464 1021.7882 1027.5676 1046.5480 1052.8021 1067.2345 1067.6715 1077.2181 1080.4973 1082.6734 1093.9113 1103.7292 1125.2016 1146.4193 1184.3481 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