Gaussian 09 GINC-KIMIK2133 CBGUSER 000028276 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:13,14,20,11,12,22,21,9,10,19,18,7,8,17,16,5,6,15,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:50OO1NNCCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s17;s18;s19s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25875.inp" -scrdir="/scratch/" chk=000028276.chk nprocshared=8 mem=31GB #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 000028276 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 21 22 6 15 15 5 11 12 15 16 43 6 7 23 8 24 9 25 26 10 27 28 10 29 30 31 32 13 33 34 14 35 36 37 38 39 40 41 42 17 18 19 20 21 44 22 45 46 47 48 22 49 50 1.428 1.3721 1.225 1.4636 1.4621 1.4623 1.3814 1.4135 1.0158 1.5373 1.5353 1.0984 1.5319 1.0947 1.5283 1.0975 1.094 1.5298 1.0979 1.0942 1.5264 1.096 1.0972 1.0961 1.0967 1.5192 1.0953 1.0944 1.5192 1.0955 1.0948 1.0956 1.0943 1.0962 1.0975 1.0927 1.093 1.3866 1.387 1.3948 1.4945 1.3948 1.0797 1.3949 1.0868 1.0951 1.0951 1.0957 1.3948 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 11 15 15 16 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 3 3 3 13 13 33 3 3 3 14 14 35 11 11 11 37 37 38 12 12 12 40 40 41 1 1 2 4 4 17 16 16 19 16 16 21 17 17 22 17 17 17 46 46 47 18 18 22 19 19 21 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 15 11 12 12 16 43 43 6 7 23 7 23 23 5 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 2 4 4 17 18 18 19 20 20 21 44 44 22 45 45 46 47 48 47 48 48 22 49 49 21 50 50 116.2643 110.4298 110.416 110.4908 128.0097 115.2547 116.7356 110.4754 110.4114 110.8726 111.5097 108.1015 105.34 109.8442 108.9311 109.3813 110.6587 112.1099 105.8008 111.0931 110.7135 112.4508 109.4679 105.5731 107.3375 111.9701 108.7331 112.7517 108.5861 108.4387 106.1245 111.9579 109.6581 109.4079 109.5586 109.2879 106.8346 111.8203 109.472 109.8344 109.425 109.4401 106.7146 111.186 114.5486 109.8763 110.8731 103.3891 106.254 111.1807 111.2739 112.3866 109.2885 110.7959 101.5101 111.9388 112.5376 109.53 109.0737 107.1179 106.3514 108.0605 114.0086 114.1342 105.468 105.2953 109.1349 123.3216 108.9399 127.7385 120.279 118.5586 121.1623 119.4255 121.7323 118.8422 119.4122 125.233 115.3548 120.0011 120.9931 119.0058 110.5853 110.5831 111.7517 109.5646 107.1231 107.1051 120.0077 120.0782 119.9141 119.9912 120.016 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 16 16 43 43 15 15 43 43 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 1 1 1 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 18 18 4 4 17 17 16 16 20 20 16 16 16 19 19 19 16 16 44 44 17 17 45 45 18 18 49 49 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 8 24 2 4 6 7 23 6 7 23 13 33 34 13 33 34 14 35 36 14 35 36 1 2 1 2 17 18 17 18 1 8 24 1 8 24 1 8 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 19 20 19 20 21 44 21 44 22 45 22 45 46 47 48 46 47 48 22 49 22 49 21 50 21 50 19 50 19 50 179.8126 58.4602 -56.742 30.0092 -150.0393 176.1796 -60.0025 56.3562 53.6839 177.5018 -66.1395 178.5883 -54.7469 64.747 -58.9598 67.7051 -172.8011 58.5859 -179.3388 -66.2621 -63.8741 58.2012 171.2779 179.9996 -0.0517 0.0967 -179.9546 -179.9761 0.011 -0.0745 179.9126 58.4225 178.7331 -63.4089 -64.7597 55.5509 173.4089 179.9009 -59.7885 58.0694 -178.751 -56.897 63.1672 -55.5323 66.3216 -173.6141 61.4945 -176.6515 -56.5873 66.1758 -173.8425 -56.441 -54.6785 65.3032 -177.2953 -176.3295 -56.3479 61.0537 54.4125 176.237 -66.8963 -68.1646 53.66 170.5267 176.5814 -61.5941 55.2727 53.9592 175.3943 -67.745 -66.1084 55.3268 172.1874 178.9953 -59.5695 57.2911 -53.6896 -175.1519 68.2413 -175.5712 62.9665 -53.6402 67.6883 -53.774 -170.3808 -45.9569 77.3124 -164.6136 -174.6153 -51.346 66.728 71.8882 -164.8424 -46.7684 176.4086 59.5151 -66.8387 53.188 -63.7054 169.9407 -57.854 -174.7474 58.8988 179.9903 -0.0234 0.0035 179.9899 -179.9905 -0.0143 -0.0035 179.9727 0.0037 179.9939 -179.983 0.0071 -60.8014 60.7422 179.9583 119.185 -119.2714 -0.0552 -0.0037 179.9987 -179.9822 0.0203 -0.0109 179.9979 179.9987 0.0075 0.0109 -179.9979 -179.9915 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15274 LenP2D= 47244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00472 0.00518 0.00545 0.00609 0.00677 0.00698 0.00856 0.00967 0.01274 0.01545 0.01639 0.01648 0.01663 0.01919 0.02023 0.02029 0.02105 0.02156 0.02157 0.02157 0.02158 0.02180 0.02198 0.02242 0.02441 0.03728 0.03798 0.03979 0.04042 0.04133 0.04265 0.04828 0.04873 0.05098 0.05288 0.05399 0.05480 0.05555 0.05634 0.05712 0.05715 0.05787 0.05899 0.06564 0.06764 0.07026 0.07111 0.07272 0.07457 0.08021 0.08140 0.08164 0.08254 0.08621 0.09676 0.09747 0.10253 0.12042 0.13008 0.13025 0.13433 0.15120 0.15184 0.15835 0.15958 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16011 0.16026 0.16082 0.16230 0.17376 0.17647 0.18557 0.20897 0.21935 0.21991 0.22472 0.22912 0.23665 0.24470 0.24881 0.24990 0.25119 0.26033 0.26613 0.27746 0.27960 0.29283 0.29485 0.29803 0.30410 0.31292 0.32506 0.33315 0.33519 0.33705 0.33934 0.33957 0.33992 0.34025 0.34072 0.34112 0.34127 0.34150 0.34169 0.34174 0.34211 0.34231 0.34241 0.34253 0.34308 0.34322 0.34334 0.34483 0.34513 0.34551 0.35129 0.35168 0.35246 0.35362 0.35858 0.36313 0.37159 0.38679 0.40282 0.42555 0.42856 0.43464 0.45039 0.46019 0.46499 0.46617 0.47999 0.49109 0.50839 0.55695 0.91462 RFO step: Lambda=-5.94913096D-07. 1 2 3 0.00167371 0.00000266 0.00000000 0.00000102 0.00000054 0.00000054 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 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 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1.95685 1.90404 1.94905 1.88298 1.93006 1.92748 1.90176 1.87100 1.95998 1.88202 1.89637 1.91619 1.94140 1.86446 1.94520 1.91298 1.90902 1.92419 1.90843 1.86209 1.93185 1.91698 1.90486 1.93042 1.90823 1.87030 1.98526 1.95134 1.88170 1.90756 1.87937 1.85223 2.03962 1.87173 1.89525 1.89876 1.91075 1.83686 1.92350 1.96691 1.91504 1.89082 1.89159 1.87389 1.91677 1.94955 1.95453 1.88082 1.87706 1.88211 2.17473 1.87520 2.23324 2.04773 2.13125 2.10420 2.06309 2.11509 2.10500 2.08929 2.08151 2.11239 2.12373 2.06982 2.08963 1.95917 1.95765 1.92990 1.87858 1.86629 1.86738 2.10500 2.08009 2.09809 2.08106 2.09747 2.10466 -2.53325 1.63013 -0.42485 0.01921 -3.12822 2.92699 -1.19302 0.89053 0.63646 2.79963 -1.40000 2.97524 -1.13694 0.89251 -0.99082 1.18019 -3.07355 1.16847 -2.97910 -1.00240 -1.11297 1.02264 2.99935 -3.14086 -0.00536 -0.01619 3.11931 -3.13707 0.00453 0.02196 -3.11963 1.08702 -3.11440 -0.96681 -1.10319 0.97858 3.12616 -3.09666 -1.01490 1.13269 3.07982 -1.08213 0.95894 -0.99397 1.12726 -3.11486 0.96386 3.08509 -1.15702 1.10214 -3.06770 -1.05294 -0.96978 1.14357 -3.12485 3.13626 -1.03358 0.98119 0.99514 3.13009 -1.11725 -1.10015 1.03480 3.07065 3.13231 -1.01593 1.01992 0.93333 3.06994 -1.16761 -1.16028 0.97634 3.02198 3.06299 -1.08358 0.96206 -0.94380 -3.07255 1.15513 -3.07227 1.08216 -0.97335 1.16894 -0.95981 -3.01532 -0.89417 1.22032 -2.97581 -3.08856 -0.97407 1.11298 1.18989 -2.97880 -0.89175 -3.12827 1.06917 -1.04405 1.03340 -1.05236 3.11761 -0.96528 -3.05103 1.11894 3.14102 0.00045 -0.00057 -3.14114 -3.14044 0.00137 0.00115 -3.14022 -0.00028 -3.14157 3.14030 -0.00099 -1.05430 1.06349 -3.13681 2.08834 -2.07706 0.00583 -0.00089 3.14129 3.14048 -0.00053 0.00053 -3.14122 -3.14137 0.00007 0.00006 -3.14138 3.14106 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000032 0.007300 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029074e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 21 22 6 15 15 5 11 12 15 16 43 6 7 23 8 24 9 25 26 10 27 28 10 29 30 31 32 13 33 34 14 35 36 37 38 39 40 41 42 17 18 19 20 21 44 22 45 46 47 48 22 49 50 1.4978 1.4063 1.2585 1.4969 1.4902 1.49 1.3856 1.4231 1.0216 1.5472 1.5551 1.1255 1.5424 1.1035 1.5483 1.1058 1.1042 1.5443 1.1092 1.1059 1.5453 1.107 1.1105 1.1068 1.1072 1.5407 1.1213 1.1033 1.5548 1.1046 1.1028 1.1048 1.1045 1.1056 1.1057 1.1054 1.1057 1.431 1.4191 1.4136 1.5201 1.4105 1.0918 1.4134 1.0968 1.1089 1.1089 1.1023 1.4122 1.0957 1.0951 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 6 5 5 11 15 15 16 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 3 3 3 13 13 33 3 3 3 14 14 35 11 11 11 37 37 38 12 12 12 40 40 41 1 1 2 4 4 17 16 16 19 16 16 21 17 17 22 17 17 17 46 46 47 18 18 22 19 19 21 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 15 11 12 12 16 43 43 6 7 23 7 23 23 5 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 2 4 4 17 18 18 19 20 20 21 44 44 22 45 45 46 47 48 47 48 48 22 49 49 21 50 50 116.289 111.7518 115.8721 112.842 128.2346 114.1012 117.6605 113.7253 111.827 110.428 108.9545 104.1822 107.2699 107.6326 108.5873 107.2336 112.0267 112.1005 109.0799 111.656 107.8912 110.582 110.4342 108.9789 107.2007 112.3144 107.8417 108.6407 109.791 111.225 106.8204 111.4476 109.6027 109.3744 110.2469 109.3535 106.6953 110.6966 109.8155 109.1478 110.606 109.3354 107.1595 113.7375 111.8011 107.808 109.3042 107.6868 106.1276 116.8944 107.2067 108.5825 108.7908 109.4863 105.2424 110.1947 112.7022 109.7246 108.3304 108.3906 107.3677 109.7937 111.7244 112.0045 107.7605 107.5404 107.8327 124.6011 107.4474 127.9502 117.3183 122.1234 120.5583 118.2095 121.1924 120.598 119.7073 119.2628 121.0298 121.682 118.585 119.733 112.2648 112.1658 110.5649 107.6272 106.941 106.9866 120.6114 119.1749 120.2136 119.2314 120.1786 120.59 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 6 6 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 16 16 43 43 15 15 43 43 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 1 1 1 5 5 5 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 18 18 4 4 17 17 16 16 20 20 16 16 16 19 19 19 16 16 44 44 17 17 45 45 18 18 49 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 6 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 8 24 2 4 6 7 23 6 7 23 13 33 34 13 33 34 14 35 36 14 35 36 1 2 1 2 17 18 17 18 1 8 24 1 8 24 1 8 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 19 20 19 20 21 44 21 44 22 45 22 45 46 47 48 46 47 48 22 49 22 49 21 50 21 50 19 50 19 -144.9925 93.5362 -24.2001 1.0935 -179.2916 167.7356 -68.3309 51.0383 36.5873 160.5208 -80.11 170.4184 -65.1896 51.0877 -56.9048 67.4871 -176.2356 66.8923 -170.7522 -57.519 -63.7398 58.6158 171.8489 -180.1461 -0.5481 -0.8668 178.7311 -179.6686 0.3355 1.0742 -178.9217 62.2416 -178.4581 -55.4422 -63.2338 56.0664 179.0823 -177.4733 -58.173 64.8428 176.4452 -62.0269 54.9196 -56.9831 64.5448 -178.5087 55.2302 176.7581 -66.2954 63.2181 -175.678 -60.2485 -55.5193 65.5846 -178.986 179.7733 -59.1227 56.3067 57.041 179.3577 -63.9948 -63.0035 59.3132 175.9607 179.4897 -58.1936 58.4539 53.4339 175.8477 -66.9535 -66.5442 55.8695 173.0683 175.4427 -62.1436 55.0552 -54.0662 -176.0175 66.2093 -176.0111 62.0376 -55.7356 66.9818 -54.9695 -172.7426 -51.1684 69.9709 -170.4426 -176.8945 -55.7552 63.8313 68.2313 -170.6294 -51.0429 -179.2387 61.2643 -59.8382 59.2312 -60.2658 178.6317 -55.2865 -174.7835 64.114 179.9431 0.0304 -0.0609 -179.9736 -179.9092 0.1364 0.095 -179.8594 -0.0062 -180.0002 179.9071 -0.087 -60.305 61.0356 -179.6385 119.7844 -118.8751 0.4509 -0.0618 179.9723 179.8918 -0.0742 0.0388 -179.9731 -179.9673 0.0209 -0.0044 -179.9924 179.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:13,14,20,11,12,22,21,9,10,19,18,7,8,17,16,5,6,15,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:50OO1NNCCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s17;s18;s19s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286942 0.000000 2.859525 4.713979 0.000000 2.240830 2.341061 4.991009 0.000000 2.427582 4.242124 1.463572 4.613175 0.000000 1.428015 2.753840 2.465689 3.501510 1.537349 0.000000 2.981719 5.049133 2.463032 4.780791 1.535300 2.539966 0.000000 2.409476 3.057622 3.817267 3.809131 2.524301 1.531949 2.958403 0.000000 3.553312 5.214537 3.816215 5.004048 2.526216 2.964404 1.528315 2.530994 0.000000 2.980175 4.111820 4.305630 4.029272 2.954120 2.537822 2.531855 1.529755 1.526411 0.000000 4.233092 6.167567 1.462096 6.310804 2.402845 3.768020 2.876344 4.926738 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7.341763 6.444565 6.324761 7.850034 6.836429 3.105312 2.543036 2.672660 3.979436 0.000000 5.680030 6.654634 2.921656 6.927317 4.326622 5.368996 5.145743 6.755831 6.577608 7.315076 2.215279 2.813024 1.104530 3.274542 6.335227 7.934565 8.673381 8.469477 9.801586 8.528961 9.626309 10.247430 4.563987 5.292610 5.332732 4.868047 6.868422 7.514083 7.253971 6.693941 8.324523 7.559927 2.531677 3.091437 2.171042 3.797057 1.791084 0.000000 6.321514 7.765512 3.473212 7.766497 4.630920 5.984404 4.963819 7.190845 6.359009 7.413457 2.178562 4.046615 1.105622 4.582800 7.250450 8.899069 9.507609 9.630848 10.726927 9.099667 10.836029 11.348284 4.806224 6.191716 5.205385 4.328271 7.280191 8.102893 6.822677 6.421444 8.372015 7.684573 2.539843 2.422975 3.653180 5.034447 1.792648 1.780855 0.000000 4.882776 4.509410 3.519945 6.009006 4.192102 4.213466 5.711230 5.433243 6.665674 6.681390 4.114944 2.191922 4.448729 1.105742 4.947413 6.817766 8.015967 6.753699 8.981231 8.491552 7.895908 8.944065 4.154358 3.378601 6.054544 6.076451 5.347219 5.778617 7.690754 6.666979 7.529532 7.066462 3.914983 5.160809 2.506881 2.491621 4.955336 3.794422 5.327173 0.000000 5.194726 5.563892 2.909827 6.764548 3.658261 4.301509 5.033693 5.462163 6.051654 6.461612 2.883089 2.216238 3.321665 1.105400 5.710198 7.801910 8.903693 7.998803 10.018024 9.104936 9.237565 10.182520 3.375678 3.807378 5.577347 5.104373 5.233536 6.110139 7.011361 5.887832 7.306130 6.986999 2.358424 3.911400 2.542501 3.114345 4.135958 2.796841 3.988416 1.786131 0.000000 4.179687 4.255013 2.904114 5.844121 2.980871 3.063441 4.513494 4.027380 5.215469 5.263572 3.555785 2.220009 4.478613 1.105736 4.594639 6.896608 8.138145 6.984573 9.254127 8.477392 8.276105 9.331044 2.627009 2.342890 5.091303 4.929800 3.738993 4.532345 6.284836 5.064661 6.017798 5.841205 3.173991 4.404345 3.113441 2.581224 5.092374 4.204153 5.286330 1.783896 1.786948 0.000000 2.261794 3.216274 4.598172 1.021565 4.496416 3.759238 4.555576 4.492971 5.203493 4.620468 5.915994 4.785365 6.463344 6.092013 2.029684 2.102078 2.580349 3.386865 3.986569 2.421504 4.548026 4.796135 5.547168 4.206738 3.706853 5.412923 5.547252 4.418233 5.601163 6.171667 5.513203 3.830766 6.755593 6.041255 5.108590 3.981326 5.891983 6.799774 7.431503 6.432010 6.951997 6.171793 0.000000 4.137085 2.217035 6.312740 2.721355 6.247381 4.954723 7.056344 5.550669 7.510969 6.496055 7.771936 5.617479 8.288331 6.261795 2.731574 2.172752 3.457950 1.091829 3.912539 4.742336 2.183875 3.446181 6.942356 4.543998 6.634445 8.029262 6.295483 4.907850 8.249301 8.168201 7.157481 6.064881 8.269302 8.323179 5.990513 4.516248 7.991325 8.147177 9.387648 6.017088 7.348720 6.217052 3.731979 0.000000 6.802795 6.459450 8.958505 4.599122 9.109889 8.239383 9.208691 8.845736 9.783112 9.009913 10.214185 8.746735 10.348314 9.976233 5.904793 3.432725 2.164427 3.917547 1.096758 2.733992 3.432203 2.176782 10.141845 8.385189 8.278458 9.996787 9.889652 8.408663 10.034707 10.784362 9.693980 8.079659 11.108842 10.434756 8.722508 7.819219 9.560961 10.478611 11.313832 9.928261 10.898552 10.210074 4.679230 5.009282 0.000000 4.385557 5.189023 6.035912 2.876007 6.289558 5.856501 6.156134 6.685003 6.973936 6.622900 7.117355 6.213805 7.253424 7.670098 4.132638 2.914878 2.194891 4.254280 3.293701 1.108889 4.897742 4.523227 7.403114 6.284433 5.136043 6.777110 7.733990 6.660653 7.155421 8.003011 7.504267 5.737802 8.116019 7.176165 6.171009 5.531472 6.405915 7.605086 8.130460 7.927807 8.424258 7.981381 2.251875 5.007492 3.508894 0.000000 4.394621 5.195500 6.682811 2.884855 6.530151 5.858998 6.212496 6.283468 6.641469 6.023224 7.866575 6.999419 8.304842 8.355234 4.139400 2.918163 2.193694 4.255669 3.287404 1.108931 4.894975 4.517239 7.587637 6.405076 5.213457 6.977212 7.389037 6.094965 6.714276 7.714272 6.714227 4.996246 8.789161 7.809545 7.211878 6.233006 7.570245 8.740782 9.179875 8.683944 9.183617 8.438996 2.277347 5.011405 3.500293 1.790004 0.000000 5.772000 6.275837 7.747091 3.958287 7.865352 7.269382 7.644846 7.881628 8.255943 7.727200 8.863260 7.897390 9.027840 9.304107 5.332646 3.479111 2.168603 4.643676 2.633315 1.102304 4.858499 4.045548 8.960760 7.689808 6.608391 8.314792 8.972265 7.684495 8.333324 9.323692 8.465052 6.729619 9.849496 8.880174 7.888281 7.131778 8.166949 9.374936 9.891850 9.502572 10.113514 9.548588 3.515053 5.605728 2.352316 1.776809 1.777366 0.000000 6.505350 4.723869 8.645155 4.649985 8.699861 7.444642 9.430031 7.986025 9.888966 8.824699 10.066520 7.873970 10.391594 8.521857 5.114725 3.435754 3.941340 2.167204 3.434616 5.461386 1.095681 2.179974 9.434434 7.043810 8.887982 10.384103 8.747771 7.259786 10.540291 10.606578 9.417525 8.265988 10.621644 10.630322 8.050450 6.794418 9.973949 10.178107 11.490444 8.113050 9.584365 8.577099 5.510742 2.507528 4.343084 5.973224 5.970366 5.934375 0.000000 7.556754 6.396790 9.757101 5.350476 9.896593 8.794765 10.329062 9.368466 10.849738 9.880556 11.116884 9.205008 11.289317 10.153080 6.327930 3.928082 3.456229 3.446063 2.180226 4.728513 2.183533 1.095129 10.800600 8.643674 9.564312 11.217695 10.291801 8.733376 11.299835 11.730634 10.504134 9.099298 11.859894 11.536588 9.227629 8.171273 10.652922 11.206263 12.339085 9.864234 11.161413 10.328936 5.871663 4.355556 2.507916 5.417834 5.410085 4.719450 2.520920 0.000000 0.4245421 0.1373934 0.1276990 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= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15312 LenP2D= 46999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.830778037467 -960.887105004243 -0.056326966775 -961.222677632249 -0.335572628006 -961.102077038635 0.120600593613 -961.349953027728 -0.247875989092 -961.366794413794 -0.016841386066 -961.368192652169 -0.001398238375 -961.368298913395 -0.000106261226 -961.368306164095 -0.000007250700 -961.368403493993 -0.000097329898 -961.368404012878 -0.000000518885 -961.368404209286 -0.000000196408 -961.368404638027 -0.000000428741 -961.368404698786 -0.000000060759 -961.368404701409 -0.000000002623 -961.368404701736 -0.000000000327 -961.368404701757 -0.000000000021 -961.368404701777 -0.000000000020 -961.368404702 18 9.580685276804e+02 -6.028083890887e+03 2.214033495969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 4160749568 MDV= 3429865876 LenX= 3429865876 LenY= 3429789259 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.83551724e-01 7.72801237e-01 6.04658793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 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 -0.000637715 0.002677211 0.038040162 -0.007118325 -0.018964211 -0.044615003 -0.003509824 -0.001489390 0.005010240 0.001465168 0.004426328 0.012692034 -0.014950632 0.005448990 0.016836695 0.013886985 0.015467224 -0.029026474 -0.005045439 0.009596832 -0.000213280 0.002976993 0.013219694 -0.001296219 -0.003898717 0.002743548 -0.000682769 -0.000573733 0.004522628 -0.000783553 -0.004379094 -0.003657902 0.029003459 0.002383096 -0.011875944 -0.002687349 0.013247923 -0.006546242 0.002997659 0.005149089 -0.021818798 -0.021016143 -0.008905005 0.006865843 0.026620401 0.029382736 -0.007834281 -0.016561967 -0.012047874 0.009615517 0.024442876 -0.018704985 -0.011050552 -0.024869380 -0.007452173 -0.001347316 -0.002815913 0.002518966 0.001670783 0.004403947 -0.005183679 -0.001385187 -0.003154581 -0.016430014 -0.001781888 -0.002503124 0.005582414 0.002578804 -0.013420525 0.002569791 -0.007533368 -0.001728676 -0.003279015 -0.004644570 0.003437113 0.006682819 -0.003950872 0.003273398 0.005516205 -0.000429410 -0.005022242 -0.003853531 -0.007273852 -0.003380703 0.000408214 0.005950311 0.004379189 0.005871743 0.002407947 -0.005429132 -0.003196542 0.005382328 -0.004170678 -0.005650836 -0.001094701 0.004760321 0.009400927 0.003169751 -0.010224702 -0.004425726 0.008095741 -0.000545473 0.004366464 -0.000787421 0.007330744 -0.007054887 0.004928309 -0.001905212 -0.005919740 -0.000668604 0.000606520 0.001412778 -0.006981320 -0.002231387 0.005636951 0.001490115 0.004249023 0.001694838 -0.005911807 -0.005354777 0.005064919 0.003714021 0.003867795 -0.001717634 0.006273126 -0.002399509 0.004848675 0.001765860 0.003332826 0.012562503 0.000580702 0.000519987 -0.001130564 0.002455343 0.006008883 0.007116958 -0.002497149 0.006127285 0.006792404 0.006774640 0.002268018 -0.003168517 0.000641654 0.001845329 -0.001418505 -0.002400790 -0.005544441 -0.006886854 -0.000537677 -0.000470693 0.044615003 0.009954047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.402609529640 -961.403129661685 -0.000520132045 -961.403129477167 0.000000184517 -961.403335427653 -0.000205950485 -961.403333492505 0.000001935148 -961.403336310676 -0.000002818171 -961.403336288845 0.000000021831 -961.403336380063 -0.000000091217 -961.403336382044 -0.000000001981 -961.403336382386 -0.000000000342 -961.403336382376 0.000000000010 -961.403336382 11 9.564389670888e+02 -5.963970710048e+03 2.183050072051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 4160749568 MDV= 3429865876 LenX= 3429865876 LenY= 3429789259 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794672 -18.749125 -14.042781 -13.978944 -10.047236 -9.954026 -9.951315 -9.927609 -9.917030 -9.911967 -9.907942 -9.903627 -9.901934 -9.899724 -9.897573 -9.895292 -9.894489 -9.889858 -9.888856 -9.884546 -9.880474 -9.878087 -1.005890 -0.925445 -0.870444 -0.827261 -0.771405 -0.746395 -0.702438 -0.685697 -0.675595 -0.675495 -0.662549 -0.632963 -0.625106 -0.590278 -0.569136 -0.550795 -0.547576 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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 1.13236 0.85933 0.94108 0.92413 1.00447 1.22709 1.19203 0.21917 0.43140 0.40477 1.13251 0.85918 0.97133 0.86024 1.26273 1.08209 1.04145 0.43108 0.37713 0.26033 1.15939 0.83086 0.82414 0.79930 1.02787 0.88874 1.08946 0.16952 0.06592 0.26890 1.15907 0.83118 0.81932 0.74133 0.99144 1.12894 1.01837 0.15628 0.40182 0.22179 1.17438 0.81403 0.72760 0.58576 0.89154 0.82435 0.86495 0.06297 -0.02261 0.03767 1.17447 0.81388 0.74019 0.62986 0.73245 0.95503 0.84777 -0.02088 0.11780 0.07909 1.17428 0.81415 0.72246 0.63520 0.93249 0.84614 0.88336 0.22720 0.07248 0.15005 1.17428 0.81416 0.72224 0.65180 0.92854 0.85040 0.88829 0.24127 0.04156 0.16105 1.17430 0.81426 0.72212 0.62808 0.88241 0.88382 0.88784 0.14052 0.13772 0.12773 1.17429 0.81427 0.72300 0.62324 0.89021 0.88141 0.88728 0.13967 0.12730 0.12216 1.17433 0.81422 0.73149 0.61730 0.81442 0.91925 0.89358 0.10058 0.11895 0.12172 1.17432 0.81420 0.72974 0.65575 0.91390 0.83611 0.88187 0.16997 0.10826 0.12951 1.17424 0.81434 0.72437 0.69268 0.92297 0.89108 0.89411 0.23704 0.17619 0.19654 1.17425 0.81439 0.72521 0.67840 0.90762 0.91129 0.88697 0.19863 0.22779 0.17153 1.17449 0.81426 0.79911 0.14853 0.82243 0.79834 0.85219 0.10718 0.13440 0.09638 1.17438 0.81399 0.76194 0.35027 0.80279 0.83685 0.93261 -0.04036 0.11639 -0.06474 1.17435 0.81399 0.75053 0.39339 0.90204 0.82350 0.86508 -0.05628 0.13800 -0.07479 1.17434 0.81408 0.75080 0.54657 0.92051 0.80511 0.90452 0.07977 0.18488 0.17075 1.17440 0.81406 0.75358 0.53892 0.89723 0.80907 0.90331 0.10352 0.20014 0.18934 1.17419 0.81430 0.72048 0.74340 0.93083 0.90843 0.89326 0.27407 0.19692 0.18925 1.17441 0.81412 0.75428 0.53909 0.89617 0.80717 0.90131 0.01430 0.21674 0.11640 1.17440 0.81418 0.75332 0.52068 0.91612 0.81174 0.88267 0.15487 0.19703 0.02677 0.51076 0.32904 0.51454 0.21280 0.51071 0.25870 0.51794 0.28986 0.51156 0.28390 0.51267 0.25450 0.51498 0.28378 0.51374 0.29255 0.51493 0.28657 0.51276 0.27612 0.51271 0.31318 0.51975 0.27425 0.51824 0.25527 0.52019 0.22299 0.50830 0.26154 0.51300 0.26897 0.51007 0.27779 0.50863 0.26834 0.51194 0.26919 0.51278 0.27068 0.49073 0.15624 0.50714 0.19370 0.51699 0.25601 0.50742 0.26006 0.50744 0.26185 0.51044 0.24682 0.51593 0.25792 0.51601 0.25801 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 O O 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 -0.335820 -0.278071 -0.124089 -0.469535 0.039361 -0.069667 -0.457823 -0.473587 -0.398801 -0.382833 -0.305837 -0.413627 -0.723575 -0.696082 0.252683 0.315870 0.270190 -0.351320 -0.383580 -0.845131 -0.233999 -0.251763 0.160204 0.272659 0.230587 0.192198 0.204540 0.232824 0.201240 0.193705 0.198498 0.211118 0.174111 0.206000 0.226491 0.256819 0.230161 0.218028 0.212135 0.223031 0.218864 0.216541 0.353030 0.299157 0.226991 0.232526 0.230713 0.242737 0.226146 0.225983 0.00000 5.17449877e-01 5.60907022e-01 6.96350044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3152 1.4257 1.7699 2.6259 -122.2664 -132.2135 -132.6062 1.0303 -7.1260 0.9530 6.7623 -3.1848 -3.5775 1.0303 -7.1260 0.9530 -85.5531 -9.9625 12.6876 -15.0875 -24.0326 19.0868 -36.8717 2.0687 -8.5208 -16.5171 -8438.6105 -2330.9875 -1480.9736 -306.5158 44.3140 -500.4244 122.2208 62.1585 106.7202 -1847.6040 -1622.6336 -627.0584 82.1103 63.0985 -141.4280 0 -961.4033364 8.334E-9 6.857E-5 5.0276198,-2.3678524,-2.6597674,0.7660196,-5.2980247,0.7085584 C01 [X(C18H28N2O2)] 0.5174499 0.560907 0.69635 @ -0.000126446 0.000083451 0.000267624 -0.000033510 0.000068728 0.000044878 0.000152576 0.000030476 -0.000243161 0.000009932 0.000128506 -0.000156275 -0.000038062 -0.000250761 0.000184368 0.000295054 -0.000017197 -0.000219420 -0.000035252 0.000041509 -0.000029576 -0.000069039 -0.000017866 -0.000007449 -0.000008525 -0.000019974 0.000035830 0.000006947 0.000023669 -0.000009912 -0.000147917 0.000000748 -0.000083459 -0.000043973 0.000194688 0.000253159 -0.000013520 0.000012770 -0.000002567 0.000034054 -0.000026076 -0.000085935 -0.000064590 -0.000217985 -0.000055639 -0.000023350 -0.000018314 0.000081713 -0.000003287 0.000026094 -0.000024197 0.000056832 0.000000255 0.000032388 0.000015543 -0.000022477 0.000031598 -0.000006305 0.000041848 -0.000027519 0.000009483 -0.000013991 -0.000038094 0.000001820 0.000005372 -0.000001874 -0.000007928 0.000030179 -0.000023563 -0.000023717 0.000001429 0.000017260 0.000002356 0.000001016 0.000001403 -0.000001651 0.000018093 -0.000003464 0.000020648 -0.000002056 0.000003607 0.000021842 0.000007874 0.000007637 0.000001865 0.000006334 -0.000007416 0.000002752 0.000007353 -0.000005871 -0.000005975 0.000008354 0.000016519 0.000002210 -0.000010776 0.000001586 -0.000001484 0.000009851 0.000021331 0.000002800 -0.000010583 0.000021769 -0.000013678 -0.000022717 -0.000016158 0.000020247 -0.000004961 -0.000020992 0.000022849 -0.000001064 0.000011427 0.000000125 -0.000005556 -0.000001880 0.000002627 -0.000006173 0.000000884 0.000022775 0.000009363 -0.000009763 -0.000010844 -0.000000928 0.000022994 -0.000013054 0.000014089 0.000007476 0.000010611 -0.000042837 0.000032786 -0.000010651 0.000012485 -0.000028221 -0.000011295 -0.000002857 -0.000017237 -0.000010629 -0.000028853 0.000013955 -0.000000151 -0.000029163 -0.000002446 0.000011925 0.000002036 0.000003341 -0.000003140 -0.000005192 0.000006524 0.000000102 -0.000008214 0.000000030 276.2047999999998 AuxInfo=1/0/N:13,14,20,11,12,22,21,9,10,19,18,7,8,17,16,5,6,15,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:50OO1NNCCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s17;s18;s19s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000028276 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:13,14,20,11,12,22,21,9,10,19,18,7,8,17,16,5,6,15,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:50OO1NNCCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s17;s18;s19s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14147.inp" -scrdir="/scratch/" chk=000028276-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028276 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000097 0.072301 0.024492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.0783629750 276 640 276 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,14,20,11,12,22,21,9,10,19,18,7,8,17,16,5,6,15,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:50OO1NNCCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s17;s18;s19s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360399 0.000000 2.978297 4.446222 0.000000 2.250792 2.376692 4.747510 0.000000 2.457910 4.162096 1.496922 4.636847 0.000000 1.497797 2.801268 2.549218 3.643682 1.547242 0.000000 2.930892 5.107049 2.527866 4.987106 1.555093 2.524949 0.000000 2.468804 3.491793 3.909161 4.384957 2.561804 1.542364 2.963246 0.000000 3.548627 5.536799 3.897675 5.577581 2.567588 2.971379 1.548272 2.541544 0.000000 3.003427 4.622406 4.427675 4.817798 3.019390 2.563666 2.556306 1.544274 1.545284 0.000000 4.402609 5.919560 1.490226 6.165897 2.472838 3.859005 3.070388 5.023098 4.439643 5.349551 0.000000 3.285015 3.906231 1.489985 4.650623 2.531275 2.902587 3.867521 4.387329 5.083319 5.290540 2.482885 0.000000 5.354421 6.699556 2.538346 6.736140 3.859095 5.086579 4.389744 6.396065 5.853531 6.738758 1.540742 2.998276 0.000000 4.340636 4.480774 2.594879 5.808778 3.220798 3.512488 4.723285 4.740629 5.696940 5.870091 3.131551 1.554822 3.720537 0.000000 1.406275 1.258514 3.955138 1.385631 3.676152 2.467138 4.333076 3.283009 4.867329 4.062607 5.439586 3.760243 6.205237 4.708687 0.000000 3.643386 3.042945 6.017495 1.423136 6.013602 4.960457 6.408460 5.632974 6.968800 6.113735 7.425702 5.716307 7.848686 6.807022 2.527071 0.000000 4.641413 4.447818 6.901813 2.437666 6.971405 6.075219 7.135491 6.722989 7.722041 6.956747 8.217823 6.740824 8.509480 7.968267 3.767863 1.430975 0.000000 4.392958 2.950971 6.673082 2.487394 6.669701 5.462022 7.302139 6.081894 7.802597 6.823553 8.116799 6.098817 8.542382 6.942189 3.037428 1.419140 2.475191 0.000000 5.970174 5.421536 8.196208 3.725033 8.314699 7.358912 8.538963 7.975957 9.104122 8.270975 9.512859 7.900724 9.719368 9.059543 4.960085 2.440970 1.413602 2.820791 0.000000 4.682377 5.214604 6.754239 2.871590 6.826088 6.180013 6.685123 6.816415 7.304306 6.741779 7.934407 6.891025 8.194158 8.272389 4.237968 2.571268 1.520071 3.873554 2.548801 0.000000 5.785777 4.305532 8.009716 3.764531 8.069248 6.871904 8.678210 7.454108 9.172793 8.162713 9.428658 7.371887 9.749496 8.188201 4.444874 2.446922 2.845677 1.410499 2.437583 4.365711 0.000000 6.463628 5.382380 8.697442 4.255485 8.809575 7.715480 9.235620 8.308354 9.764125 8.816135 10.069569 8.191481 10.295004 9.172338 5.248626 2.832967 2.468778 2.452060 1.413445 3.858663 1.412240 0.000000 3.394709 4.764726 2.164197 5.603075 1.125543 2.124654 2.173571 2.712282 2.741609 3.290465 2.675037 2.979164 4.175353 3.119644 4.508373 6.952834 7.989047 7.482771 9.309223 7.910493 8.886764 9.720661 0.000000 2.107272 2.344355 2.812763 3.843876 2.212819 1.103544 3.507798 2.170130 3.985326 3.507970 4.131268 2.588136 5.238311 2.867241 2.503394 4.993072 6.250144 5.224175 7.428685 6.589688 6.605388 7.596719 2.509411 0.000000 2.564235 4.907829 2.770514 4.297927 2.167399 2.769914 1.105780 3.349260 2.194392 2.834810 3.496754 4.030122 4.556700 5.162692 3.925190 5.690665 6.264579 6.726801 7.677255 5.685706 8.055213 8.479971 3.080447 3.785043 0.000000 3.932002 6.091039 2.756382 5.914193 2.201115 3.495213 1.104208 3.972965 2.174494 3.503615 2.722985 4.226278 3.973626 5.026615 5.319596 7.321949 7.972306 8.253714 9.378674 7.411518 9.616680 10.129468 2.552859 4.373275 1.778814 0.000000 3.418722 4.174913 4.196377 5.390715 2.825593 2.158146 3.388563 1.109217 2.838825 2.185203 5.112965 4.620861 6.562695 4.626842 4.188855 6.611544 7.761317 6.939701 8.990358 7.899926 8.304182 9.244151 2.508174 2.470446 4.045544 4.225819 0.000000 2.696201 3.039778 4.707765 4.126881 3.506011 2.166185 3.960699 1.105918 3.511045 2.201006 5.945930 4.942807 7.240230 5.263599 3.044200 5.199123 6.347964 5.482922 7.499553 6.627844 6.797111 7.708695 3.715379 2.462807 4.161760 5.013140 1.778586 0.000000 4.295347 6.399376 4.704368 6.119504 3.522545 3.973829 2.184606 3.504323 1.106961 2.190252 5.102551 5.990570 6.421011 6.707092 5.608410 7.479606 8.067668 8.431212 9.451668 7.468470 9.760229 10.227152 3.760414 5.028447 2.524789 2.494539 3.854124 4.359460 0.000000 4.310994 6.080099 4.194598 6.453660 2.839275 3.391144 2.184268 2.836894 1.110472 2.181374 4.517369 5.330013 6.014894 5.660881 5.587661 7.844534 8.690680 8.569612 10.061304 8.350581 9.959450 10.643975 2.549688 4.235977 3.104722 2.494453 2.684098 3.856983 1.778987 0.000000 4.014010 5.363355 5.464521 5.667403 4.010267 3.515564 3.518962 2.183697 2.194696 1.106778 6.312115 6.296463 7.746870 6.735416 4.927144 6.876133 7.705248 7.510912 8.965487 7.516199 8.803005 9.468440 4.081558 4.334826 3.858046 4.345514 2.494230 2.554503 2.552538 2.495556 0.000000 2.706765 4.439716 4.669291 4.141536 3.452454 2.859522 2.845005 2.175414 2.178730 1.107229 5.704548 5.509900 6.958159 6.318919 3.670135 5.389399 6.089451 6.233089 7.402881 5.782151 7.521868 8.044485 4.010546 3.841050 2.676720 3.834235 3.092404 2.499524 2.493036 3.091748 1.781576 0.000000 5.006533 6.307940 2.172361 6.904103 2.803671 4.156285 3.582294 5.169986 4.709631 5.626414 1.121271 2.837269 2.184802 2.889625 6.011110 8.166629 9.069188 8.734074 10.350995 8.884848 10.064497 10.813030 2.534972 4.277061 4.250899 3.218277 5.016885 6.115175 5.454251 4.523168 6.485075 6.166371 0.000000 4.610155 6.446354 2.108012 6.442028 2.622500 4.133220 2.614935 5.089837 3.947323 5.093172 1.103302 3.414171 2.150365 4.138927 5.813564 7.764659 8.451086 8.592709 9.798085 7.990140 9.919986 10.473606 2.852331 4.652032 3.066108 1.932198 5.217300 6.092303 4.419954 4.049543 6.012115 5.430488 1.778146 0.000000 4.021548 4.583525 2.100959 5.027497 3.440018 3.908233 4.586134 5.425981 5.939126 6.235106 2.688382 1.104629 2.580765 2.178105 4.374236 5.957522 6.848155 6.363241 7.939757 6.958257 7.534912 8.257657 3.944696 3.631297 4.603808 4.795358 5.711954 5.958452 6.759770 6.237347 7.276882 6.355510 3.181068 3.662968 0.000000 2.611746 2.865426 2.117414 3.693078 2.760020 2.536143 4.054604 4.035972 5.139545 5.038751 3.417138 1.102790 3.952655 2.185763 2.774539 4.693898 5.798412 5.009654 6.925881 6.099267 6.294265 7.153893 3.382099 2.095922 4.037193 4.650400 4.445025 4.377453 6.054618 5.526040 6.040202 5.116966 3.849302 4.209597 1.754103 0.000000 5.152019 6.589127 2.742750 6.260128 4.096716 5.198660 4.436885 6.558126 5.973083 6.793686 2.183932 3.240463 1.104752 4.311541 5.947998 7.308429 7.818762 8.109800 9.008979 7.401040 9.260943 9.676813 4.667340 5.442122 4.331009 4.091945 6.900305 7.341763 6.444564 6.324760 7.850034 6.836429 3.105312 2.543036 2.672659 3.979436 0.000000 5.680030 6.654633 2.921655 6.927317 4.326622 5.368995 5.145743 6.755832 6.577607 7.315076 2.215279 2.813024 1.104530 3.274542 6.335227 7.934564 8.673381 8.469476 9.801586 8.528961 9.626309 10.247431 4.563987 5.292611 5.332731 4.868047 6.868422 7.514082 7.253971 6.693941 8.324523 7.559927 2.531676 3.091437 2.171041 3.797057 1.791084 0.000000 6.321514 7.765511 3.473212 7.766496 4.630920 5.984403 4.963818 7.190845 6.359009 7.413456 2.178561 4.046614 1.105622 4.582800 7.250450 8.899069 9.507609 9.630848 10.726927 9.099667 10.836029 11.348285 4.806224 6.191716 5.205385 4.328271 7.280191 8.102892 6.822676 6.421444 8.372014 7.684572 2.539843 2.422975 3.653179 5.034446 1.792648 1.780855 0.000000 4.882776 4.509409 3.519945 6.009005 4.192103 4.213465 5.711230 5.433243 6.665673 6.681390 4.114944 2.191922 4.448729 1.105742 4.947413 6.817766 8.015967 6.753699 8.981232 8.491553 7.895908 8.944066 4.154358 3.378601 6.054543 6.076452 5.347219 5.778617 7.690754 6.666978 7.529532 7.066462 3.914982 5.160809 2.506882 2.491621 4.955336 3.794423 5.327173 0.000000 5.194726 5.563892 2.909827 6.764548 3.658262 4.301508 5.033693 5.462163 6.051654 6.461613 2.883089 2.216238 3.321665 1.105400 5.710198 7.801910 8.903693 7.998803 10.018024 9.104937 9.237565 10.182520 3.375678 3.807379 5.577346 5.104373 5.233536 6.110139 7.011360 5.887832 7.306131 6.986999 2.358424 3.911400 2.542502 3.114345 4.135957 2.796841 3.988416 1.786132 0.000000 4.179687 4.255012 2.904113 5.844121 2.980871 3.063440 4.513494 4.027381 5.215469 5.263572 3.555785 2.220009 4.478613 1.105736 4.594638 6.896607 8.138145 6.984573 9.254127 8.477392 8.276105 9.331044 2.627008 2.342890 5.091303 4.929800 3.738993 4.532345 6.284836 5.064661 6.017799 5.841205 3.173990 4.404345 3.113441 2.581223 5.092374 4.204152 5.286329 1.783896 1.786948 0.000000 2.261794 3.216274 4.598172 1.021565 4.496415 3.759238 4.555576 4.492971 5.203493 4.620469 5.915994 4.785366 6.463343 6.092013 2.029685 2.102078 2.580350 3.386865 3.986569 2.421504 4.548027 4.796136 5.547168 4.206738 3.706853 5.412923 5.547252 4.418232 5.601163 6.171667 5.513203 3.830767 6.755593 6.041255 5.108590 3.981327 5.891983 6.799773 7.431502 6.432010 6.951997 6.171793 0.000000 4.137085 2.217034 6.312740 2.721355 6.247381 4.954723 7.056344 5.550669 7.510970 6.496055 7.771935 5.617479 8.288331 6.261794 2.731574 2.172752 3.457950 1.091829 3.912539 4.742337 2.183876 3.446182 6.942355 4.543997 6.634445 8.029262 6.295483 4.907849 8.249301 8.168201 7.157482 6.064881 8.269302 8.323179 5.990513 4.516248 7.991325 8.147177 9.387647 6.017088 7.348721 6.217051 3.731980 0.000000 6.802795 6.459450 8.958505 4.599122 9.109888 8.239383 9.208690 8.845735 9.783112 9.009913 10.214185 8.746735 10.348313 9.976233 5.904792 3.432725 2.164427 3.917547 1.096758 2.733991 3.432203 2.176783 10.141845 8.385189 8.278458 9.996786 9.889651 8.408662 10.034707 10.784361 9.693980 8.079659 11.108841 10.434755 8.722507 7.819219 9.560961 10.478611 11.313832 9.928261 10.898552 10.210074 4.679229 5.009282 0.000000 4.385557 5.189023 6.035912 2.876007 6.289558 5.856502 6.156134 6.685002 6.973936 6.622900 7.117355 6.213805 7.253424 7.670098 4.132639 2.914878 2.194891 4.254280 3.293701 1.108889 4.897742 4.523227 7.403114 6.284433 5.136043 6.777110 7.733990 6.660652 7.155421 8.003011 7.504267 5.737803 8.116019 7.176165 6.171009 5.531473 6.405916 7.605087 8.130460 7.927807 8.424258 7.981380 2.251875 5.007492 3.508894 0.000000 4.394620 5.195500 6.682811 2.884855 6.530151 5.858998 6.212496 6.283467 6.641469 6.023224 7.866575 6.999419 8.304841 8.355233 4.139401 2.918164 2.193695 4.255669 3.287404 1.108931 4.894975 4.517239 7.587637 6.405076 5.213457 6.977211 7.389037 6.094964 6.714276 7.714272 6.714227 4.996246 8.789161 7.809545 7.211878 6.233007 7.570245 8.740782 9.179875 8.683944 9.183617 8.438995 2.277347 5.011406 3.500293 1.790003 0.000000 5.771999 6.275836 7.747090 3.958287 7.865352 7.269382 7.644845 7.881628 8.255943 7.727200 8.863260 7.897390 9.027840 9.304106 5.332646 3.479111 2.168603 4.643676 2.633315 1.102303 4.858499 4.045548 8.960760 7.689807 6.608391 8.314792 8.972264 7.684494 8.333324 9.323691 8.465052 6.729619 9.849496 8.880175 7.888281 7.131779 8.166950 9.374936 9.891850 9.502572 10.113514 9.548588 3.515053 5.605728 2.352315 1.776809 1.777366 0.000000 6.505350 4.723869 8.645154 4.649984 8.699860 7.444642 9.430030 7.986024 9.888966 8.824699 10.066519 7.873970 10.391594 8.521857 5.114724 3.435754 3.941339 2.167204 3.434616 5.461385 1.095680 2.179973 9.434433 7.043810 8.887981 10.384103 8.747771 7.259785 10.540290 10.606577 9.417525 8.265988 10.621644 10.630322 8.050450 6.794418 9.973949 10.178107 11.490443 8.113050 9.584365 8.577098 5.510742 2.507528 4.343084 5.973224 5.970366 5.934374 0.000000 7.556753 6.396789 9.757100 5.350476 9.896592 8.794764 10.329062 9.368466 10.849738 9.880556 11.116883 9.205008 11.289316 10.153079 6.327930 3.928082 3.456228 3.446063 2.180226 4.728512 2.183533 1.095128 10.800599 8.643674 9.564312 11.217694 10.291801 8.733375 11.299835 11.730633 10.504134 9.099298 11.859893 11.536588 9.227628 8.171273 10.652922 11.206263 12.339085 9.864234 11.161413 10.328935 5.871663 4.355556 2.507917 5.417834 5.410085 4.719450 2.520919 0.000000 C18H28N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:13,14,20,11,12,22,21,9,10,19,18,7,8,17,16,5,6,15,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:50OO1NNCCCCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s17;s18;s19s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245421 0.1373934 0.1276990 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= 17766 NPrTT= 88956 LenC2= 15312 LenP2D= 46999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.896664351301 -960.900857865031 -0.004193513731 -961.223402867598 -0.322545002567 -961.146934236449 0.076468631149 -961.369375663526 -0.222441427077 -961.401582029049 -0.032206365524 -961.402996091804 -0.001414062755 -961.403196145097 -0.000200053293 -961.403210290761 -0.000014145663 -961.403213910547 -0.000003619786 -961.403294119296 -0.000080208749 -961.403294860795 -0.000000741499 -961.403294718287 0.000000142508 -961.403294915686 -0.000000197399 -961.403294930710 -0.000000015024 -961.403294931703 -0.000000000993 -961.403294931805 -0.000000000101 -961.403294931817 -0.000000000012 -961.403294932 18 9.564391855969e+02 -5.963971191813e+03 2.183050348309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274058. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.88D+02 1.31D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 6.82D+01 2.22D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.18D-01 5.63D-02. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.52D-05 5.60D-04. 75 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.46D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 7.08D-13 6.79D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.75D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 682 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.647 16.265 177.735 1.307 9.649 203.488 433.276 38.486 262.068 -6.572 30.043 390.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5588.700S Thu May 4 01:13:02 2017 -18.79466 -18.74913 -14.04280 -13.97894 -10.04723 -9.95402 -9.95131 -9.92760 -9.91702 -9.91196 -9.90794 -9.90362 -9.90193 -9.89972 -9.89757 -9.89529 -9.89449 -9.88985 -9.88886 -9.88454 -9.88047 -9.87809 -1.00589 -0.92544 -0.87045 -0.82726 -0.77141 -0.74639 -0.70244 -0.68569 -0.67560 -0.67549 -0.66255 -0.63296 -0.62511 -0.59028 -0.56914 -0.55079 -0.54758 -0.53551 -0.52098 -0.50455 -0.49435 -0.47443 -0.46321 -0.44168 -0.42746 -0.41786 -0.41297 -0.40797 -0.40520 -0.39279 -0.38841 -0.38595 -0.38003 -0.37874 -0.37074 -0.36300 -0.36047 -0.35785 -0.34997 -0.34384 -0.33933 -0.33302 -0.32814 -0.32105 -0.31338 -0.31061 -0.30905 -0.30726 -0.30007 -0.29929 -0.29273 -0.28599 -0.27830 -0.27231 -0.26919 -0.25700 -0.24255 -0.22766 -0.21713 -0.19030 -0.15184 -0.04077 -0.03073 0.00971 0.04666 0.06328 0.07238 0.08816 0.09333 0.09822 0.10089 0.10699 0.10785 0.11034 0.11746 0.12000 0.12374 0.12602 0.13496 0.14076 0.14080 0.14356 0.14725 0.14910 0.15230 0.15466 0.15695 0.15878 0.16793 0.17186 0.17259 0.17793 0.18254 0.18849 0.19165 0.19350 0.19666 0.19947 0.20250 0.20536 0.21175 0.21585 0.21992 0.22573 0.22895 0.23643 0.23824 0.24111 0.24522 0.25097 0.25825 0.26121 0.27470 0.28091 0.28238 0.29072 0.29304 0.29908 0.30305 0.31270 0.31362 0.31693 0.32166 0.32677 0.33018 0.34432 0.34615 0.35013 0.35578 0.36699 0.36876 0.37372 0.37484 0.38066 0.38617 0.39105 0.39597 0.39943 0.40946 0.41186 0.41550 0.42108 0.42252 0.43192 0.43689 0.44188 0.45048 0.46013 0.47234 0.47545 0.48424 0.49064 0.50062 0.50974 0.51483 0.52437 0.53477 0.53869 0.55287 0.55823 0.57399 0.59576 0.60848 0.61062 0.62595 0.63700 0.64916 0.66223 0.67614 0.68829 0.70785 0.73542 0.73932 0.75305 0.79270 0.79992 0.82263 0.83939 0.86057 0.87317 0.88252 0.88467 0.90044 0.91390 0.91880 0.93591 0.93805 0.94663 0.96618 0.97290 0.98205 0.99326 1.01062 1.02413 1.03408 1.04616 1.05653 1.06089 1.06789 1.07667 1.08285 1.08875 1.09243 1.10777 1.11464 1.12382 1.13066 1.14301 1.14963 1.16296 1.16384 1.18221 1.19509 1.20601 1.22921 1.23698 1.25434 1.27175 1.27890 1.29588 1.32065 1.35519 1.36810 1.39389 1.39952 1.44222 1.46649 1.48282 1.51048 1.65047 1.75968 1.84080 22.30877 22.39675 22.46454 22.54460 22.55185 22.57023 22.58553 22.60429 22.61913 22.62656 22.65046 22.65818 22.66308 22.66877 22.69293 22.69618 22.70253 22.78793 31.50205 31.58674 41.55920 41.56624 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 O O 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 -0.336025 -0.278175 -0.124066 -0.469808 0.039159 -0.069155 -0.457944 -0.473714 -0.398609 -0.383025 -0.305924 -0.413532 -0.723471 -0.696152 0.253142 0.315960 0.270326 -0.351368 -0.383644 -0.845129 -0.234072 -0.251735 0.160241 0.272523 0.230616 0.192210 0.204561 0.232838 0.201223 0.193682 0.198517 0.211149 0.174124 0.206024 0.226503 0.256718 0.230136 0.218003 0.212114 0.223038 0.218862 0.216565 0.353064 0.299159 0.227003 0.232505 0.230703 0.242734 0.226173 0.225972 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 O N N C C C C C C C C C C C C C C C C C C -0.336025 -0.278175 -0.124066 -0.116744 0.199400 0.203369 -0.035118 -0.036315 -0.003703 0.026641 0.074224 0.069689 -0.063219 -0.037687 0.253142 0.315960 0.270326 -0.052209 -0.156641 -0.139186 -0.007900 -0.025763 0.00000 5.70006448e-01 3.01016131e-01 8.07066838e-01 2.76647310e+02 1.62645601e+01 1.77734703e+02 1.30735045e+00 9.64870377e+00 2.03487944e+02 -17.7712 -3.9213 -0.0003 -0.0001 0.0006 5.9533 11.2340 21.1374 30.9688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0773 21.0241 30.6479 56.2201 60.0246 70.8118 82.3873 95.8838 114.7491 117.6004 171.4919 176.1039 191.6702 197.7422 203.1354 216.1750 225.1289 268.7244 281.2056 287.0510 292.4161 315.6801 319.3574 335.4102 384.7456 411.2992 426.6124 444.7860 464.3785 494.1414 508.9173 525.6662 540.1933 569.5555 597.9982 618.3368 645.9866 696.9629 717.3030 728.2122 742.3184 765.4429 770.6324 774.3808 795.4601 807.9356 818.1077 838.5869 861.8827 878.9389 881.9772 904.5253 906.6236 935.0419 950.4682 955.5344 981.1159 988.7506 991.4677 999.3443 1043.3554 1043.8692 1047.2762 1048.4506 1056.5743 1065.4689 1083.3410 1098.7864 1101.2996 1114.1334 1118.5098 1142.4577 1162.3841 1171.4287 1173.8252 1196.7561 1198.9083 1212.1956 1236.3828 1252.9355 1270.5254 1282.3395 1298.6087 1302.4629 1308.9780 1313.8552 1325.6113 1334.5736 1336.4994 1343.2045 1345.0274 1361.4981 1372.7011 1378.1434 1379.2230 1384.0782 1387.9486 1399.0897 1442.0284 1455.2595 1456.9976 1459.7464 1466.7412 1468.1465 1468.8129 1474.8637 1479.8538 1480.9254 1482.5964 1489.9933 1495.2814 1508.2914 1522.6558 1598.2181 1619.0185 1655.5072 2800.7625 2843.3701 2955.1460 2963.0384 2976.6267 2979.6025 2984.1105 2988.4727 3004.8581 3019.3172 3024.2312 3031.8981 3041.6330 3043.1208 3050.2747 3053.1316 3056.5087 3068.1125 3073.1680 3078.4890 3082.7532 3086.9595 3088.0465 3121.7698 3136.4693 3160.2686 3188.2364 3552.3594 4.0040 3.9884 3.1940 4.2001 5.7245 2.9639 3.2865 3.0613 3.2645 3.6648 1.3662 2.5182 1.0797 2.6533 2.5995 2.0766 2.3242 1.9283 2.9308 3.9122 3.5798 2.2622 3.1569 3.3336 2.4065 2.9026 2.9383 2.9793 2.1389 2.8166 3.1919 4.7298 3.1433 2.7151 5.2634 3.5490 1.3901 5.1030 5.2022 2.8365 2.5266 1.3430 3.0361 1.1849 1.8454 2.6993 1.5546 2.5414 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