Gaussian 09 GINC-KIMIK2032 CBGUSER 000167718 EM64L-G09RevD.01 9-Sep-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 318.2182999999998 1 1 AuxInfo=1/0/N:12,13,25,24,20,22,9,7,10,19,16,14,15,11,8,6,21,17,23,18,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.4/rA:51OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s8s9;s5;s5;s8;s10;s11;s2s14;s1s16s17;s15;s15;s3s19;s20;s4s21s22;s1;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s16;s19;s20;s22;s2;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10187.inp" -scrdir="/scratch/" chk=000167718.chk nprocshared=4 mem=7GB #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 000167718 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 21 22 22 24 24 24 25 25 25 18 24 17 44 21 48 23 25 6 7 12 13 8 10 26 9 27 28 11 14 11 29 30 15 31 32 16 33 34 35 36 37 38 17 39 19 20 18 40 18 21 41 22 42 23 23 43 45 46 47 49 50 51 1.362 1.4264 1.3618 0.9726 1.3621 0.9726 1.3623 1.4264 1.563 1.5311 1.5392 1.5336 1.519 1.5383 1.099 1.5246 1.0963 1.0965 1.4048 1.4053 1.5053 1.0973 1.0972 1.4998 1.0987 1.092 1.4039 1.0941 1.0945 1.092 1.0928 1.0938 1.095 1.3941 1.0862 1.3906 1.3906 1.3942 1.088 1.391 1.3949 1.087 1.3947 1.0867 1.3949 1.3949 1.0868 1.0946 1.0947 1.0934 1.0947 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 17 21 23 6 6 6 7 7 12 5 5 5 8 8 10 5 5 5 9 9 27 6 6 11 7 7 7 11 11 29 6 6 6 15 15 31 8 8 9 5 5 5 33 33 34 5 5 5 36 36 37 8 8 17 10 10 19 11 11 18 2 2 14 1 1 16 15 15 21 15 15 22 3 3 19 20 20 23 4 4 21 1 1 1 45 45 46 4 4 4 49 49 50 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 44 48 25 7 12 13 12 13 13 8 10 26 10 26 26 9 27 28 27 28 28 11 14 14 11 29 30 29 30 30 15 31 32 31 32 32 9 16 16 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 19 20 20 18 40 40 14 18 18 16 17 17 21 41 41 22 42 42 19 23 23 23 43 43 21 22 22 45 46 47 46 47 47 49 50 51 50 51 51 117.0346 109.0753 109.0411 117.0311 109.7639 109.4538 112.1417 110.8494 108.4927 106.0945 113.4254 111.7926 103.8829 109.2099 108.5566 109.7857 111.8141 108.0372 106.9545 111.0347 110.4653 108.3738 121.2945 119.4462 119.2445 114.9825 109.3789 108.0573 108.0996 109.3532 106.6585 111.2228 111.2773 113.7032 109.8342 105.6643 104.8011 121.6703 119.4196 118.7886 108.3575 108.1017 109.7234 110.4742 110.3599 109.7781 109.6208 108.5043 108.1994 111.9807 108.3195 110.1453 120.7896 120.2367 118.5984 119.6869 119.703 120.6101 120.7431 119.7573 119.4978 119.4904 120.6118 119.8978 119.4799 120.6155 119.9031 119.6919 120.7113 119.4732 119.702 120.9595 119.3382 119.4605 120.5455 119.994 119.9975 119.6091 120.3933 120.5242 119.4712 120.0046 110.6346 110.4928 108.2572 110.0849 108.6529 108.6548 110.4892 108.2582 110.6341 108.6532 110.0902 108.6523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 44 44 48 48 25 25 23 23 23 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 10 10 26 26 5 5 5 8 8 8 26 26 26 5 5 5 27 27 27 28 28 28 6 6 14 14 6 6 11 11 7 7 29 29 30 30 6 6 31 31 32 32 8 8 9 9 8 8 39 39 10 10 20 20 10 10 19 19 11 11 40 40 2 2 14 14 15 15 41 41 15 15 42 42 3 3 19 19 20 20 43 43 1 1 1 1 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 24 24 24 17 17 21 21 23 23 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 17 45 46 47 14 18 19 23 21 22 49 50 51 8 10 26 8 10 26 8 10 26 9 27 28 9 27 28 9 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 14 11 14 11 14 15 31 32 15 31 32 15 31 32 11 29 30 11 29 30 11 29 30 9 16 9 16 17 39 17 39 8 16 8 16 8 16 19 20 19 20 19 20 18 40 18 40 2 18 2 18 21 41 21 41 22 42 22 42 1 17 1 17 1 16 1 16 3 23 3 23 23 43 23 43 4 22 4 22 4 21 4 21 89.5627 -90.0083 60.5005 -61.6729 179.454 0.9832 -179.0232 0.6517 -179.2898 -89.9974 90.0487 -61.6023 179.5281 60.575 47.3089 -76.7063 164.977 -74.5615 161.4233 43.1065 167.9779 43.9627 -74.354 -59.0042 178.5203 62.0429 62.0289 -60.4466 -176.924 178.144 55.6685 -60.8089 173.7812 -66.4697 53.225 52.5651 172.3142 -67.9911 -65.0249 54.7242 174.4189 -76.0503 46.5206 166.0149 45.3514 167.9223 -72.5834 164.5017 -72.9274 46.5668 -21.2646 160.1441 104.1448 -74.4465 -136.1797 45.229 -154.6915 82.4996 -35.5597 78.959 -43.8499 -161.9091 -39.9548 -162.7637 79.1771 43.6833 -78.1339 166.1252 164.4304 42.6133 -73.1277 -75.3054 162.8774 47.1365 5.3404 -178.7169 -176.0655 -0.1228 178.4288 -8.7018 -0.1916 172.6778 -16.4089 167.6236 106.0985 -69.869 -138.151 45.8814 -89.998 90.023 33.6372 -146.3418 146.169 -33.8101 0.4886 -179.0188 176.5487 -2.9587 -179.8611 0.1452 7.1549 -172.8388 -179.9715 -4.0355 0.0073 175.9434 179.9727 -0.2333 -0.0062 179.7878 179.8873 -0.5386 -0.604 178.97 -0.2055 -179.7746 179.7882 0.219 -179.9571 -0.0153 4.0562 -176.002 0.013 179.8964 -179.7844 0.0991 0.0097 179.9634 -179.9315 0.0222 179.9332 -0.0211 0.0507 -179.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 306 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= 20503 NPrTT= 103888 LenC2= 17636 LenP2D= 54625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.63D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00236 0.00242 0.00335 0.00382 0.00583 0.00796 0.01031 0.01085 0.01264 0.01363 0.01432 0.01607 0.01753 0.02016 0.02095 0.02119 0.02145 0.02159 0.02166 0.02171 0.02174 0.02179 0.02194 0.02197 0.02207 0.02229 0.02290 0.02358 0.02490 0.02973 0.03649 0.04355 0.04430 0.04624 0.04817 0.04974 0.05402 0.05552 0.05668 0.05762 0.05830 0.05851 0.05949 0.06215 0.07381 0.08188 0.08389 0.09131 0.09519 0.10008 0.10168 0.10493 0.10767 0.10846 0.12438 0.12625 0.13980 0.15060 0.15671 0.15930 0.15956 0.15982 0.15992 0.15995 0.15998 0.16000 0.16001 0.16003 0.16007 0.16012 0.16032 0.16088 0.16125 0.16228 0.16396 0.16867 0.17383 0.20261 0.22434 0.22553 0.23137 0.23484 0.23596 0.24136 0.24403 0.24653 0.24822 0.24929 0.25005 0.25074 0.25497 0.27578 0.28343 0.28685 0.28919 0.29628 0.30367 0.30696 0.31364 0.32463 0.32973 0.33683 0.33827 0.33864 0.33984 0.34049 0.34067 0.34110 0.34234 0.34278 0.34300 0.34316 0.34360 0.34397 0.34418 0.34510 0.34520 0.34525 0.34679 0.35015 0.35029 0.35148 0.35190 0.35231 0.35580 0.36186 0.39711 0.41478 0.41549 0.42402 0.43053 0.44043 0.45194 0.45710 0.46368 0.46424 0.47068 0.48275 0.48795 0.50254 0.52333 0.52789 0.52826 0.52885 0.54159 0.62707 RFO step: Lambda=-1.44764020D-07. 1 2 3 0.00106272 0.00000148 0.00000000 0.00000084 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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0.00008 0.00004 0.00020 -0.00021 -0.00006 0.00008 0.00007 0.00016 0.00015 0.00017 0.00016 0.00039 0.00025 0.00050 0.00035 0.00056 0.00042 0.00003 0.00003 0.00003 0.00003 0.00002 0.00023 -0.00014 0.00008 -0.00025 0.00010 -0.00011 0.00024 0.00021 0.00010 0.00007 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00006 0.00009 -0.00015 -0.00012 0.00028 0.00013 -0.00007 -0.00022 -0.00005 -0.00011 0.00005 -0.00001 0.00025 -0.00025 0.00038 -0.00011 -0.00039 0.00007 -0.00033 0.00013 2.61876 2.80364 2.65038 1.87051 2.65421 1.86987 2.62880 2.80392 2.97622 2.91665 2.88940 2.88193 2.88104 2.96003 2.09261 2.89837 2.08584 2.08242 2.68407 2.67454 2.88174 2.09345 2.09024 2.88271 2.08673 2.08873 2.66574 2.08095 2.08072 2.07426 2.07562 2.08069 2.08101 2.66415 2.07365 2.67183 2.67815 2.67351 2.06975 2.70705 2.67236 2.07618 2.66122 2.07359 2.70214 2.67759 2.06736 2.07828 2.08480 2.07796 2.08810 2.07805 2.07841 2.13305 1.94589 1.94460 2.10749 1.90040 1.89982 1.95393 1.93452 1.89937 1.87613 1.90391 1.96516 1.81225 1.96574 1.92730 1.88331 1.95491 1.86770 1.84577 1.95012 1.94654 1.89370 2.13428 2.06748 2.07911 1.98176 1.91818 1.87378 1.91242 1.92961 1.84270 1.92156 1.91492 1.92535 1.91923 1.89407 1.88832 2.12207 2.07625 2.08070 1.90150 1.89238 1.91182 1.91739 1.92841 1.91194 1.92444 1.90729 1.89237 1.91967 1.90576 1.91408 2.12438 2.08559 2.07249 2.11267 2.09979 2.06997 2.13980 2.10849 2.03488 2.13010 2.06641 2.08656 2.00286 2.22024 2.05950 2.11776 2.08900 2.07593 2.10114 2.10362 2.07797 2.12957 2.05853 2.09466 2.12017 2.11933 2.04362 2.20112 2.01774 2.06256 1.93770 1.93163 1.81197 1.91668 1.93677 1.92721 1.92598 1.81652 1.94040 1.92139 1.91895 1.93861 2.79443 -0.38509 1.23072 -0.90248 -2.97036 0.05075 -3.07400 -0.07014 3.10310 -0.64844 2.55845 -0.92155 -2.98241 1.21248 0.97068 -1.22499 3.02572 -1.14008 2.94744 0.91497 3.07154 0.87588 -1.15660 -1.10740 3.03297 1.01645 0.98194 -1.16087 3.10580 3.04159 0.89878 -1.11774 2.97958 -1.21735 0.86831 0.88988 2.97614 -1.22139 -1.18386 0.90239 2.98805 -1.30432 0.80769 2.89330 0.79715 2.90915 -1.28842 2.89333 -1.27785 0.80776 -0.53421 2.68110 1.66112 -1.40675 -2.51529 0.70003 -2.89040 1.27825 -0.80043 1.23099 -0.88355 -2.96223 -0.90082 -3.01535 1.18915 0.72418 -1.42473 2.86252 2.81952 0.67061 -1.32532 -1.34076 2.79351 0.79758 0.17762 -3.06271 -3.03817 0.00468 3.03509 -0.06488 -0.03516 -3.13513 -0.25524 2.98534 1.89683 -1.14578 -2.36243 0.87815 -1.84023 1.25902 0.27173 -2.91220 2.33411 -0.84983 0.01802 -3.11758 3.06325 -0.07236 -3.08181 0.04274 0.01846 -3.14017 3.09153 -0.01563 -0.00843 -3.11558 -3.10412 0.07024 -0.00385 -3.11268 3.09682 -0.01056 -0.05053 3.12527 0.00310 3.10569 -3.12208 -0.01949 -3.09237 0.01694 0.01504 3.12434 0.00768 -3.12096 3.11698 -0.01166 0.02298 3.09777 -3.08762 -0.01283 3.08249 0.00073 -0.07152 3.12991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000016 0.007335 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 20 20 21 22 22 24 24 24 25 25 25 18 24 17 44 21 48 23 25 6 7 12 13 8 10 26 9 27 28 11 14 11 29 30 15 31 32 16 33 34 35 36 37 38 17 39 19 20 18 40 18 21 41 22 42 23 23 43 45 46 47 49 50 51 1.3859 1.4839 1.4024 0.9898 1.4045 0.9895 1.3911 1.4839 1.575 1.5434 1.529 1.525 1.5246 1.5664 1.1074 1.5338 1.1038 1.102 1.4203 1.4153 1.525 1.1078 1.1061 1.5255 1.1043 1.1053 1.4107 1.1012 1.1011 1.0977 1.0984 1.101 1.1012 1.4098 1.0973 1.4139 1.4172 1.4147 1.0953 1.4325 1.4142 1.0987 1.4083 1.0973 1.4299 1.417 1.094 1.0998 1.1032 1.0996 1.1049 1.0997 1.0998 -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 = -0.0001|-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 = -0.0001|-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 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 18 17 21 23 6 6 6 7 7 12 5 5 5 8 8 10 5 5 5 9 9 27 6 6 11 7 7 7 11 11 29 6 6 6 15 15 31 8 8 9 5 5 5 33 33 34 5 5 5 36 36 37 8 8 17 10 10 19 11 11 18 2 2 14 1 1 16 15 15 21 15 15 22 3 3 19 20 20 23 4 4 21 1 1 1 45 45 46 4 4 4 49 49 50 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 44 48 25 7 12 13 12 13 13 8 10 26 10 26 26 9 27 28 27 28 28 11 14 14 11 29 30 29 30 30 15 31 32 31 32 32 9 16 16 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 19 20 20 18 40 40 14 18 18 16 17 17 21 41 41 22 42 42 19 23 23 23 43 43 21 22 22 45 46 47 46 47 47 49 50 51 50 51 51 122.2028 111.4997 111.4218 120.7505 108.8884 108.8514 111.9483 110.84 108.8264 107.494 109.088 112.595 103.8325 112.6208 110.4305 107.911 112.005 107.011 105.7566 111.7326 111.532 108.5005 122.278 118.4651 119.1234 113.5481 109.9015 107.3637 109.5695 110.5572 105.581 110.0994 109.7121 110.3224 109.9621 108.5209 108.1909 121.5902 118.9611 119.2101 108.9476 108.4265 109.5384 109.8587 110.4904 109.5444 110.263 109.2786 108.4242 109.9924 109.189 109.6694 121.7207 119.4922 118.7455 121.0487 120.3109 118.5974 122.6007 120.8024 116.5961 122.0438 118.401 119.5481 114.756 127.2076 118.0026 121.345 119.6906 118.9361 120.3848 120.5346 119.0542 122.0143 117.9507 120.0104 121.4792 121.4246 117.0922 126.1263 115.5979 118.1764 111.0143 110.6668 103.8122 109.8333 110.9687 110.4251 110.3468 104.0701 111.1712 110.0939 109.9547 111.0776 -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 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 24 24 18 18 18 44 44 48 48 25 25 23 23 23 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 10 10 26 26 5 5 5 8 8 8 26 26 26 5 5 5 27 27 27 28 28 28 6 6 14 14 6 6 11 11 7 7 29 29 30 30 6 6 31 31 32 32 8 8 9 9 8 8 39 39 10 10 20 20 10 10 19 19 11 11 40 40 2 2 14 14 15 15 41 41 15 15 42 42 3 3 19 19 20 20 43 1 1 1 1 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 24 24 24 17 17 21 21 23 23 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 17 45 46 47 14 18 19 23 21 22 49 50 51 8 10 26 8 10 26 8 10 26 9 27 28 9 27 28 9 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 14 11 14 11 14 15 31 32 15 31 32 15 31 32 11 29 30 11 29 30 11 29 30 9 16 9 16 17 39 17 39 8 16 8 16 8 16 19 20 19 20 19 20 18 40 18 40 2 18 2 18 21 41 21 41 22 42 22 42 1 17 1 17 1 16 1 16 3 23 3 23 23 43 23 43 4 22 4 22 4 21 4 159.9994 -22.1755 70.508 -51.7248 -170.2032 2.834 -176.1885 -4.0744 177.7308 -36.9685 146.7448 -52.8445 -170.924 69.4288 55.6209 -70.172 173.3711 -65.319 168.8881 52.4312 175.9921 50.1991 -66.2577 -63.4439 173.7852 58.2472 56.269 -66.5019 177.9601 174.2782 51.5073 -64.0307 170.7335 -69.7317 49.7663 50.9984 170.5332 -69.9688 -67.8187 51.7161 171.2141 -74.7567 46.2561 165.7528 45.6506 166.6634 -73.8399 165.7535 -73.2337 46.263 -30.6169 153.6222 95.1612 -80.5998 -144.125 40.114 -165.5803 73.2698 -45.8295 70.5618 -50.5881 -169.6874 -51.5855 -172.7355 68.1653 41.4872 -81.6303 164.0077 161.5384 38.4209 -75.9411 -76.8274 160.055 45.6931 10.1879 -175.4706 -174.078 0.2635 173.8953 -3.729 -2.0023 -179.6266 -14.6286 171.0437 108.6709 -65.6568 -135.3674 50.3048 -105.4595 72.1224 15.5408 -166.8773 133.7024 -48.7157 1.031 -178.6257 175.5092 -4.1475 -176.5759 2.4357 1.0656 -179.9228 177.1459 -0.901 -0.4765 -178.5233 -177.8652 4.0184 -0.2247 -178.3411 177.4335 -0.6047 -2.8963 179.0655 0.1745 177.9376 -178.873 -1.11 -177.1957 0.9628 0.8655 179.024 0.443 -178.8115 178.5871 -0.6675 1.3027 177.5036 -176.9296 -0.7288 176.6357 0.0378 -4.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,22,9,7,10,19,16,14,15,11,8,6,21,17,23,18,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.4/rA:51OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s8s9;s5;s5;s8;s10;s11;s2s14;s1s16s17;s15;s15;s3s19;s20;s4s21s22;s1;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s16;s19;s20;s22;s2;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734867 0.1601714 0.1082870 -10.10508 -10.09888 -10.09596 -10.09307 -10.07495 -10.06391 -10.06208 -10.04877 -10.04323 -10.04243 -10.03465 -10.03438 -10.02125 -10.02031 -10.01957 -10.01401 -10.00808 -10.00558 -10.00152 -9.99929 -1.10178 -1.09126 -1.07792 -1.06806 -1.05473 -0.92137 -0.89962 -0.87230 -0.86067 -0.83179 -0.80880 -0.80579 -0.79279 -0.78273 -0.75826 -0.73703 -0.72743 -0.70555 -0.69279 -0.68824 -0.67893 -0.64455 -0.63169 -0.62877 -0.62330 -0.60113 -0.59694 -0.58839 -0.57754 -0.56579 -0.55677 -0.55617 -0.54523 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-0.02397 -0.03644 -0.15679 0.04519 -0.02033 -0.03064 -0.08288 0.06549 -0.01256 0.03023 0.04200 0.06958 0.06518 0.07369 0.08167 -0.08397 -0.28221 0.20685 -0.06509 0.14797 0.13242 0.22350 0.06798 0.15945 -0.11408 -0.18990 0.03234 -0.21963 0.14498 0.00771 0.08761 0.10945 -0.13735 -0.03372 -0.05405 -0.15293 0.10453 -0.06243 0.07443 0.06989 -0.13822 -0.10485 0.04591 -0.04664 -0.06133 -0.12203 -0.04952 -0.11232 0.04812 -0.04783 -0.07142 -0.23800 -0.08516 -0.09336 -0.06895 -0.02977 -0.00853 -0.02910 -0.02200 -0.13473 0.10631 -0.32638 -0.12179 -0.26091 0.12196 0.02073 -0.13982 -0.30185 -0.06706 -0.28647 -0.60022 -0.75876 -0.72483 -0.02807 0.29800 -0.77538 0.20845 -0.05279 -0.29977 -0.21051 -0.22436 0.67464 0.31834 -0.55357 0.17414 0.06178 -0.46017 -0.03938 0.39935 0.37804 0.13702 0.40651 -0.73856 -0.95449 0.25014 0.29217 -1.48783 -0.20345 -0.28495 -0.41761 0.40233 0.70033 0.32190 0.10307 0.15090 -0.05664 0.10580 0.06455 -0.03463 -0.29281 0.16778 -0.01839 -0.20325 -0.03858 0.04620 -0.06055 0.06382 -0.02674 -0.02132 0.10181 0.08820 0.13593 0.00383 0.00988 -0.00426 -0.00129 0.00652 0.01057 0.02273 -0.05982 -0.19979 -0.00383 0.00723 0.00298 0.02513 0.02367 -0.01203 -0.01588 -0.02103 -0.00936 0.00123 -0.00417 -0.00508 0.00615 0.01248 0.00228 0.01902 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 7.2269 -11.9651 -0.8398 14.0035 -98.2488 -100.2031 -137.6739 -14.0793 -8.8640 1.5755 13.7931 11.8389 -25.6319 -14.0793 -8.8640 1.5755 -3.7139 -139.7678 3.3523 94.2891 -30.0928 15.3673 14.0676 -4.8879 -33.0549 -27.7470 -6181.2115 -3691.9331 -583.4572 73.3535 -125.5677 -89.3769 -17.2011 13.5439 18.0396 -1678.1370 -1382.3473 -754.1272 12.6069 -88.7266 -42.1470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,22,9,7,10,19,16,14,15,11,8,6,21,17,23,18,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.4/rA:51OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s8s9;s5;s5;s8;s10;s11;s2s14;s1s16s17;s15;s15;s3s19;s20;s4s21s22;s1;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s16;s19;s20;s22;s2;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550677 0.1653946 0.1114672 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 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 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= 20503 NPrTT= 103888 LenC2= 17687 LenP2D= 54559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 292 292 292 292 292 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.20109205294 -1131.30689639696 -0.105804344019 -1131.57496912535 -0.268072728389 -1131.59852048536 -0.023551360011 -1131.60413753777 -0.005617052409 -1131.60508557378 -0.000948036013 -1131.60512803225 -0.000042458472 -1131.60513820535 -0.000010173097 -1131.60518349707 -0.000045291722 -1131.60519374639 -0.000010249324 -1131.60519000273 0.000003743665 -1131.60519441301 -0.000004410286 -1131.60519453856 -0.000000125545 -1131.60519454038 -0.000000001820 -1131.60519454067 -0.000000000292 -1131.60519454076 -0.000000000093 -1131.60519454 16 1.127651723701e+03 -7.218051576588e+03 2.658107710667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84327020e+00 -4.70745169e+00 -3.30393716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004058427 0.018855692 0.027672282 0.004618715 0.026722246 -0.000977598 -0.019944123 0.021485566 -0.002430401 -0.004912387 0.018953493 -0.028879970 0.005750893 -0.003983762 -0.005631046 -0.002645923 -0.000265978 -0.000196858 0.000200245 0.004969187 0.003047604 0.007351909 -0.007829902 -0.004496512 0.003052967 -0.002614530 -0.001886363 -0.003838776 -0.007761643 0.012088098 0.000463228 -0.002872472 0.004457014 -0.002963591 0.004129203 0.007759611 0.004457518 0.005805498 0.000528666 0.004435427 -0.013170870 -0.010262979 0.012940469 -0.003484748 0.007558650 0.000027870 -0.007714870 0.001154894 -0.013993459 -0.014743097 -0.002095233 0.015907126 -0.002693145 0.003747388 -0.003985079 -0.001660670 0.006330737 -0.003368380 -0.008116115 -0.009010327 0.014696289 -0.004863418 0.004911507 -0.000632286 -0.008392302 -0.004070955 -0.007750308 -0.008239949 -0.002786880 0.009483091 0.009816866 -0.014774438 -0.015270914 0.001823888 0.012133493 -0.004868292 -0.003503805 -0.003385685 0.001710158 -0.004611067 -0.000868032 -0.004452028 -0.000716923 0.002364259 0.007658041 -0.001792538 -0.002193069 0.003575674 -0.001670060 0.004255239 0.005436403 0.003650480 0.001521140 0.001504423 -0.008640004 -0.003019171 0.003345128 -0.002806875 -0.000599881 -0.002107658 -0.001253073 -0.003117118 0.001031234 0.004430292 -0.000586687 -0.003386579 -0.000895698 0.002061566 -0.004375541 -0.001731821 -0.001019347 0.002976439 -0.002338776 -0.002281392 -0.005972301 -0.001463853 -0.001503936 0.004004243 0.003395307 0.002085463 0.005106575 0.002409156 0.003654924 0.001269230 -0.006847222 -0.000615455 -0.006029205 0.001300402 -0.002450774 -0.016126423 0.002149050 -0.008060858 -0.003050217 0.000977976 -0.008094847 0.007631598 -0.005108173 -0.003627579 -0.000028989 0.003530671 0.003526494 0.009573681 0.010565530 0.010227644 -0.003441548 -0.008577802 0.003183234 -0.001607499 0.002944024 -0.003847060 0.000601360 0.002450633 0.008500541 0.028879970 0.007710013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.64325579564 -1131.64326932544 -0.000013529798 -1131.64326917080 0.000000154640 -1131.64326945141 -0.000000280613 -1131.64326946687 -0.000000015458 -1131.64326947457 -0.000000007698 -1131.64326947485 -0.000000000277 -1131.64326947494 -0.000000000094 -1131.64326947496 -0.000000000020 -1131.64326947 9 1.126084883543e+03 -7.176840300297e+03 2.638985971442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.894283 -18.887784 -18.880628 -18.866817 -14.266850 -10.100458 -10.094532 -10.090374 -10.083861 -10.075983 -10.070906 -10.066209 -10.056709 -10.041513 -10.037838 -10.033738 -10.032669 -10.020703 -10.020452 -10.019272 -10.010530 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2.756791 2.955969 2.729262 3.040503 2.698991 2.778163 2.821102 2.885938 3.085559 2.847735 2.933078 2.972124 2.960230 3.069708 3.085200 4.107190 5.027602 5.133939 5.393876 5.344017 57.408962 57.405402 57.391020 57.404649 57.406123 57.400668 57.401398 57.395641 57.402953 57.408510 57.405083 57.394803 57.398078 57.385850 57.401692 57.398156 57.398239 57.399850 57.383231 57.389614 80.068844 105.846406 105.845020 105.840901 105.841222 1.126084883543D+03 PT14371S Sat Sep 9 12:29:54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13215 0.85959 0.93110 0.89037 1.24082 1.09051 1.15724 0.35177 0.24881 0.35376 1.13225 0.85945 0.94979 0.88416 1.06394 1.15810 1.25829 0.24932 0.36036 0.45444 1.13224 0.85946 0.94917 0.88465 1.17899 1.06884 1.23317 0.36190 0.28602 0.42515 1.13215 0.85960 0.93082 0.88928 0.99896 1.30350 1.18675 0.14650 0.42709 0.38417 1.15949 0.83076 0.82647 0.81181 1.00023 0.98671 0.98900 0.17717 0.18565 0.15895 1.17442 0.81373 0.73167 0.66971 0.82234 0.79820 0.95404 0.03063 0.03946 0.17156 1.17434 0.81404 0.73383 0.65667 0.86767 0.94952 0.81230 0.15424 0.15342 0.11643 1.17426 0.81377 0.74475 0.41023 0.90588 0.88125 0.84374 -0.11670 -0.11760 0.11879 1.17416 0.81415 0.72019 0.66258 0.91202 0.85575 0.95126 0.15226 0.07387 0.25975 1.17417 0.81397 0.71861 0.73732 0.88026 0.94242 0.89175 0.12459 0.23056 0.16866 1.17427 0.81384 0.74351 0.40641 0.89101 0.91092 0.82405 -0.13188 -0.11313 0.15339 1.17429 0.81417 0.73923 0.71418 0.91700 0.99487 0.76453 0.16867 0.21593 0.07916 1.17429 0.81417 0.74053 0.71105 0.93139 0.75678 0.98746 0.18745 0.08201 0.20418 1.17424 0.81389 0.74181 0.55804 0.91487 0.91124 0.84390 0.25195 0.11064 0.27997 1.17428 0.81387 0.75084 0.35535 0.88169 0.90768 0.83995 -0.13048 -0.24177 0.05366 1.17430 0.81392 0.74788 0.57097 0.92161 0.91659 0.81037 0.23555 0.09630 0.23331 1.17432 0.81383 0.77201 0.29595 0.90267 0.85014 0.83515 0.01879 0.05491 0.13714 1.17431 0.81387 0.76671 0.30714 0.90734 0.82977 0.85087 0.01818 -0.03048 0.14207 1.17425 0.81389 0.74128 0.55528 0.89899 0.91917 0.85423 0.16266 0.20916 0.27616 1.17430 0.81402 0.74549 0.54434 0.89771 0.92385 0.83114 0.09582 0.21612 0.21255 1.17433 0.81384 0.77287 0.28487 0.94380 0.78894 0.85073 0.04634 0.04094 0.11671 1.17435 0.81399 0.75392 0.53257 0.91377 0.90431 0.81787 0.14039 0.07340 0.21486 1.17431 0.81391 0.76692 0.30874 0.82454 0.90838 0.85461 0.01078 0.00087 0.13663 1.17430 0.81432 0.74914 0.67888 0.88696 0.95478 0.81910 0.13955 0.19228 0.12388 1.17430 0.81433 0.74897 0.67785 0.81259 0.97976 0.86818 0.11646 0.19008 0.15034 0.51587 0.19375 0.51455 0.21240 0.51558 0.19373 0.51601 0.22400 0.50981 0.21581 0.51444 0.22015 0.52091 0.22321 0.51112 0.22581 0.51039 0.22457 0.51017 0.19243 0.51181 0.21404 0.51054 0.21639 0.51062 0.21938 0.51628 0.19157 0.51354 0.21111 0.51780 0.20370 0.52070 0.24455 0.51341 0.21971 0.49046 0.13488 0.51721 0.24727 0.51922 0.26740 0.51451 0.22955 0.49190 0.13988 0.51881 0.26409 0.51515 0.23402 0.51745 0.24881 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256124 -0.370101 -0.379589 -0.258819 -0.126244 -0.205781 -0.432454 0.341643 -0.575993 -0.682294 0.327605 -0.582037 -0.589310 -0.600553 0.594921 -0.520793 0.145088 0.220227 -0.605055 -0.455343 0.166626 -0.339423 0.200308 -0.533183 -0.532851 0.290376 0.273048 0.290693 0.259988 0.274381 0.265412 0.255882 0.263064 0.265040 0.297405 0.274145 0.273070 0.270002 0.292146 0.275352 0.278498 0.234747 0.266877 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-0.03925 -0.03479 -0.02536 -0.01899 -0.01420 -0.00993 -0.00800 0.00153 0.00413 0.01216 0.01587 0.02446 0.02643 0.03332 0.03663 0.03865 0.04627 0.05049 0.05377 0.06588 0.06769 0.07527 0.07640 0.08331 0.08657 0.09325 0.09670 0.10080 0.10416 0.10594 0.10928 0.11529 0.11934 0.12252 0.12413 0.12704 0.14045 0.14244 0.14596 0.15151 0.15744 0.16145 0.16794 0.17149 0.17794 0.18007 0.18167 0.18844 0.20013 0.20239 0.20443 0.20652 0.21426 0.21581 0.22066 0.22261 0.22918 0.23197 0.23549 0.23982 0.24296 0.25942 0.26236 0.26629 0.27182 0.28020 0.28565 0.29273 0.29927 0.30554 0.31240 0.31464 0.31904 0.32534 0.32784 0.33312 0.34047 0.34611 0.35028 0.35475 0.35827 0.37088 0.37594 0.38999 0.40055 0.40445 0.41813 0.42493 0.43535 0.43967 0.45912 0.46801 0.47097 0.48304 0.48777 0.50239 0.51189 0.52086 0.52822 0.53820 0.54927 0.57682 0.59614 0.60646 0.61038 0.62299 0.62633 0.64210 0.65155 0.67398 0.67653 0.69699 0.71105 0.71601 0.73079 0.73434 0.74810 0.75562 0.76636 0.76823 0.77452 0.78723 0.79982 0.82112 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5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85941 0.94275 0.89997 1.25467 0.97807 1.20150 0.42937 0.16217 0.40518 1.13228 0.85946 0.94581 0.90371 1.07427 1.14415 1.24191 0.28691 0.39207 0.45651 1.13229 0.85945 0.94623 0.90401 1.22060 1.10931 1.12840 0.43511 0.36768 0.34231 1.13231 0.85941 0.94229 0.90265 1.08422 1.19257 1.15547 0.27548 0.34733 0.38217 1.15950 0.83077 0.82728 0.80447 0.99885 0.98641 0.98968 0.17660 0.18383 0.15697 1.17449 0.81372 0.73035 0.69834 0.79992 0.80377 0.94279 0.02931 0.06461 0.19175 1.17437 0.81404 0.73405 0.66386 0.89123 0.94220 0.78000 0.17231 0.14792 0.09531 1.17426 0.81387 0.74005 0.42516 0.89441 0.87348 0.85665 -0.07884 -0.12651 0.06846 1.17420 0.81417 0.71905 0.68029 0.90732 0.84685 0.94380 0.15399 0.07825 0.24073 1.17425 0.81401 0.71861 0.74191 0.86484 0.92827 0.88534 0.12595 0.22241 0.16092 1.17431 0.81387 0.74283 0.41993 0.87737 0.90442 0.82309 -0.10565 -0.10500 0.13004 1.17429 0.81418 0.73713 0.71816 0.88961 0.99809 0.78669 0.15883 0.21803 0.09115 1.17429 0.81420 0.73858 0.70980 0.94426 0.74587 0.98415 0.20000 0.06739 0.21037 1.17429 0.81396 0.74126 0.58415 0.90315 0.89955 0.84290 0.24084 0.12977 0.26371 1.17433 0.81397 0.74734 0.39321 0.85671 0.87243 0.86933 -0.07049 -0.15312 -0.10901 1.17430 0.81397 0.74424 0.59155 0.90469 0.90268 0.83188 0.22161 0.08188 0.23327 1.17439 0.81394 0.76540 0.33758 0.86033 0.84808 0.83771 0.03039 0.01394 0.13725 1.17441 0.81393 0.76958 0.33912 0.87969 0.81184 0.85121 0.07724 -0.04769 0.14255 1.17431 0.81400 0.74101 0.57566 0.87550 0.88606 0.87898 0.18185 0.19434 0.26264 1.17434 0.81407 0.74378 0.56187 0.87310 0.89493 0.86175 0.12214 0.22471 0.15859 1.17441 0.81395 0.76775 0.32229 0.90321 0.78055 0.85714 0.06582 0.04960 0.06385 1.17436 0.81405 0.75110 0.55737 0.88547 0.86071 0.87424 0.13509 0.08532 0.19614 1.17441 0.81400 0.76865 0.34243 0.80083 0.86718 0.87492 0.07751 -0.00480 0.10516 1.17438 0.81428 0.75333 0.68756 0.98765 0.75873 0.87718 0.18961 0.10151 0.14843 1.17438 0.81431 0.75187 0.68955 0.85923 0.89411 0.87133 0.14026 0.16129 0.14800 0.51407 0.18983 0.51207 0.22167 0.51424 0.20186 0.51076 0.23319 0.50622 0.22442 0.51340 0.24585 0.51447 0.24172 0.50848 0.22967 0.50819 0.23070 0.50617 0.18907 0.50967 0.21611 0.50784 0.22291 0.50789 0.22506 0.51108 0.22456 0.50927 0.21695 0.51265 0.25317 0.51601 0.25435 0.50926 0.22298 0.47714 0.14297 0.51086 0.23516 0.51205 0.25847 0.51229 0.24413 0.47939 0.14959 0.51218 0.26452 0.51269 0.24392 0.51008 0.22931 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265392 -0.437072 -0.445392 -0.273903 -0.114354 -0.249036 -0.415308 0.359012 -0.558633 -0.636525 0.324780 -0.586154 -0.588891 -0.593570 0.605273 -0.500072 0.180992 0.188109 -0.584344 -0.429269 0.201417 -0.333841 0.179729 -0.492655 -0.504332 0.296103 0.266261 0.283905 0.256044 0.269355 0.240750 0.243815 0.261844 0.261106 0.304757 0.274224 0.269250 0.267042 0.264356 0.273781 0.234182 0.229645 0.267765 0.379889 0.253980 0.229481 0.243577 0.371020 0.223305 0.243384 0.260613 1.00000 2.35221574e+00 -3.75901835e+00 2.97335478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9787 -9.5545 0.0756 11.2712 -108.6373 -84.0902 -132.5552 -27.8813 -4.9848 2.7188 -0.2098 24.3374 -24.1276 -27.8813 -4.9848 2.7188 -27.3840 -60.3690 23.3218 93.9344 -2.3118 21.8406 -0.4194 11.4432 -25.0141 -23.8882 -6049.7207 -3617.8856 -752.1874 -78.7549 -14.9658 193.8626 46.4687 34.8784 95.4260 -1561.4225 -1262.7797 -834.2979 49.4529 -56.5062 70.5770 0 -1131.6432695 3.192E-9 3.208E-5 -0.1559452,18.0942541,-17.9383089,-20.7290931,-3.7060902,2.0213921 C01 [X(C20H26N1O4)] 2.2830108 -3.6133511 0.0936894 @ -0.000044320 0.000058382 -0.000125867 0.000002027 0.000054640 -0.000020658 -0.000011663 0.000040939 0.000017517 -0.000027978 0.000060287 0.000079064 -0.000008763 -0.000025954 -0.000032424 0.000014697 0.000022887 -0.000020447 0.000019876 0.000011636 0.000026208 0.000040276 -0.000020624 0.000028961 -0.000013296 0.000004629 -0.000020098 -0.000028310 -0.000004721 0.000036233 -0.000010713 -0.000013542 0.000002392 -0.000012269 0.000007746 0.000022303 0.000024354 0.000013658 0.000006639 -0.000018152 0.000054014 -0.000032340 -0.000004857 -0.000037984 -0.000040366 -0.000002665 0.000006847 0.000000788 -0.000002816 -0.000096130 0.000009923 0.000028027 0.000058441 0.000026948 -0.000038900 0.000077521 0.000039366 0.000020738 0.000014525 0.000019016 0.000087274 -0.000079934 0.000007363 -0.000019133 0.000017890 0.000004004 -0.000043983 -0.000036302 -0.000047771 0.000027411 -0.000135985 0.000131423 0.000067909 -0.000060085 -0.000090934 -0.000008428 -0.000001800 0.000006719 -0.000002283 0.000002443 -0.000002219 0.000000537 0.000005421 -0.000003256 -0.000000595 0.000004996 0.000004493 0.000004495 0.000000768 0.000005449 -0.000000994 -0.000004625 -0.000004151 0.000005033 0.000003163 -0.000012606 0.000003933 0.000000013 -0.000002491 0.000004456 -0.000001636 -0.000000550 0.000001946 -0.000001137 -0.000001362 -0.000001522 -0.000001104 -0.000000998 -0.000002961 -0.000004983 0.000001555 -0.000001642 0.000001171 -0.000000243 0.000003436 -0.000003222 0.000010377 -0.000002253 0.000008863 -0.000006220 0.000006957 -0.000005015 -0.000013104 0.000005270 -0.000008925 0.000010842 -0.000000631 -0.000000270 0.000005327 -0.000001632 -0.000005024 0.000000473 -0.000017487 0.000006234 -0.000013206 -0.000001352 0.000012481 -0.000015445 -0.000005708 0.000008058 -0.000013925 0.000006688 -0.000003574 0.000001601 -0.000014221 -0.000005337 0.000003816 -0.000009485 0.000002406 0.000009243 -0.000016330 -0.000002141 0.000002638 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,22,9,7,10,19,16,14,15,11,8,6,21,17,23,18,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.4/rA:51OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s8s9;s5;s5;s8;s10;s11;s2s14;s1s16s17;s15;s15;s3s19;s20;s4s21s22;s1;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s16;s19;s20;s22;s2;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000167718 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 1 1 AuxInfo=1/0/N:12,13,25,24,20,22,9,7,10,19,16,14,15,11,8,6,21,17,23,18,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.4/rA:51OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s8s9;s5;s5;s8;s10;s11;s2s14;s1s16s17;s15;s15;s3s19;s20;s4s21s22;s1;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s16;s19;s20;s22;s2;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11296.inp" -scrdir="/scratch/" chk=000167718-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 000167718 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000067 0.102747 0.024191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.1261838715 302 704 302 92 92 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 C20H26NO4(1+) 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 0 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,22,9,7,10,19,16,14,15,11,8,6,21,17,23,18,5,3,2,4,1/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.4/rA:51OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s8s9;s5;s5;s8;s10;s11;s2s14;s1s16s17;s15;s15;s3s19;s20;s4s21s22;s1;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s16;s19;s20;s22;s2;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550677 0.1653946 0.1114672 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= 20503 NPrTT= 103888 LenC2= 17687 LenP2D= 54559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.26333564410 -1131.35262024484 -0.089284600740 -1131.61060307416 -0.257982829316 -1131.63411821231 -0.023515138154 -1131.64110690973 -0.006988697425 -1131.64305546245 -0.001948552715 -1131.64313320842 -0.000077745968 -1131.64315330394 -0.000020095523 -1131.64326873207 -0.000115428132 -1131.64327642346 -0.000007691383 -1131.64327267256 0.000003750895 -1131.64327723496 -0.000004562404 -1131.64327737238 -0.000000137416 -1131.64327737376 -0.000000001380 -1131.64327737396 -0.000000000199 -1131.64327737399 -0.000000000031 -1131.64327737 16 1.126084811325e+03 -7.176839845566e+03 2.638985572996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.79D+02 1.16D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.52D+02 2.01D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.16D-01 5.11D-02. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.11D-04 1.75D-03. 87 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.72D-08 8.54D-06. 8 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.19D-12 8.73D-08. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.02D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 710 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.855 -27.838 266.195 27.139 16.117 170.343 481.972 -70.273 487.053 88.056 55.389 338.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9669.100S Sat Sep 9 13:10:39 2017 -18.89429 -18.88778 -18.88063 -18.86683 -14.26685 -10.10046 -10.09453 -10.09037 -10.08386 -10.07599 -10.07090 -10.06621 -10.05672 -10.04151 -10.03784 -10.03375 -10.03268 -10.02071 -10.02045 -10.01929 -10.01053 -10.00903 -10.00807 -10.00289 -9.99837 -1.07690 -1.06889 -1.06876 -1.05206 -1.03840 -0.90588 -0.88398 -0.86037 -0.84827 -0.82393 -0.79818 -0.79387 -0.78190 -0.77325 -0.74794 -0.72629 -0.72289 -0.70214 -0.68372 -0.67688 -0.66587 -0.63571 -0.62065 -0.61897 -0.61301 -0.59187 -0.58884 -0.57891 -0.56786 -0.55629 -0.54711 -0.54492 -0.53475 -0.53083 -0.51754 -0.51583 -0.50934 -0.50372 -0.50143 -0.49896 -0.49209 -0.49102 -0.48299 -0.48113 -0.47782 -0.47402 -0.46465 -0.46038 -0.45351 -0.45064 -0.44831 -0.44125 -0.43709 -0.42719 -0.41543 -0.41084 -0.40095 -0.39899 -0.39094 -0.37732 -0.36865 -0.35692 -0.33848 -0.31722 -0.30623 -0.28275 -0.27411 -0.14877 -0.14167 -0.13492 -0.12722 -0.11251 -0.07711 -0.07304 -0.07061 -0.06741 -0.06500 -0.06322 -0.04648 -0.04088 -0.03925 -0.03479 -0.02536 -0.01899 -0.01422 -0.00993 -0.00800 0.00153 0.00412 0.01216 0.01586 0.02446 0.02644 0.03332 0.03663 0.03864 0.04627 0.05049 0.05377 0.06587 0.06768 0.07526 0.07639 0.08331 0.08656 0.09324 0.09669 0.10079 0.10415 0.10594 0.10928 0.11528 0.11933 0.12251 0.12407 0.12701 0.14044 0.14242 0.14595 0.15151 0.15744 0.16144 0.16793 0.17148 0.17793 0.18006 0.18166 0.18843 0.20013 0.20238 0.20442 0.20652 0.21424 0.21578 0.22064 0.22262 0.22920 0.23195 0.23549 0.23980 0.24291 0.25941 0.26236 0.26629 0.27181 0.28019 0.28565 0.29272 0.29927 0.30554 0.31239 0.31467 0.31905 0.32536 0.32783 0.33311 0.34047 0.34613 0.35027 0.35478 0.35826 0.37084 0.37592 0.38998 0.40054 0.40446 0.41811 0.42492 0.43532 0.43968 0.45911 0.46802 0.47095 0.48303 0.48779 0.50239 0.51188 0.52085 0.52824 0.53820 0.54928 0.57683 0.59614 0.60646 0.61036 0.62300 0.62636 0.64208 0.65154 0.67397 0.67651 0.69700 0.71105 0.71601 0.73078 0.73433 0.74811 0.75561 0.76635 0.76823 0.77452 0.78724 0.79983 0.82112 0.82298 0.82992 0.84594 0.85942 0.87016 0.87476 0.87992 0.89355 0.91374 0.92462 0.92762 0.93794 0.94917 0.95980 0.96629 0.97232 0.98070 0.99142 1.00000 1.00272 1.00588 1.01607 1.02177 1.03117 1.03423 1.05026 1.06107 1.06322 1.08873 1.09492 1.10899 1.12762 1.15552 1.16879 1.18049 1.20998 1.22570 1.24115 1.28718 1.29989 1.33636 1.34958 1.40737 1.47271 1.63029 1.66048 1.68062 1.69484 22.18275 22.23607 22.36310 22.42196 22.42854 22.43656 22.44426 22.45079 22.45881 22.48769 22.49811 22.51755 22.54274 22.56214 22.57729 22.60271 22.61436 22.63155 22.68473 22.70553 31.33147 41.41970 41.43318 41.47150 41.48042 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265420 -0.437048 -0.445381 -0.273887 -0.114196 -0.249273 -0.415336 0.359140 -0.558530 -0.636678 0.324620 -0.586335 -0.588834 -0.593639 0.605533 -0.500056 0.180874 0.188224 -0.584541 -0.429188 0.201412 -0.333731 0.179607 -0.492709 -0.504353 0.296098 0.266265 0.283917 0.256062 0.269346 0.240808 0.243858 0.261881 0.261124 0.304806 0.274213 0.269230 0.267037 0.264419 0.273799 0.234196 0.229608 0.267740 0.379901 0.253998 0.229496 0.243587 0.371019 0.223313 0.243384 0.260621 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.265420 -0.057147 -0.074362 -0.273887 -0.114196 0.046825 0.134845 0.359140 -0.033122 -0.152013 0.324620 0.241475 0.221646 -0.329220 0.605533 -0.226257 0.180874 0.188224 -0.350345 -0.199580 0.201412 -0.065990 0.179607 0.234372 0.222965 1.00000 3.27802211e+00 -2.74392368e+00 2.01415645e-02 2.82854636e+02 -2.78381343e+01 2.66194904e+02 2.71391475e+01 1.61168722e+01 1.70342592e+02 -12.0572 -3.8292 -0.0008 -0.0005 0.0006 8.8598 17.4813 27.7105 34.5893 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 17.0652 27.6568 34.4870 38.8080 52.2557 62.3322 71.8875 106.0900 121.1372 148.7279 156.5364 168.7009 188.5381 200.8785 218.9387 231.5453 239.9932 249.4396 255.3847 272.9736 284.1181 300.7443 303.6066 313.2652 319.8484 330.9744 353.2351 369.2799 376.2909 397.1659 403.3556 422.7072 428.2148 445.5001 454.0905 479.2448 488.8380 504.4343 551.1138 572.2005 572.3178 606.1427 633.9663 644.0451 695.3628 706.5407 712.0325 716.7396 720.1535 731.4800 746.6160 767.7125 819.6241 834.5229 844.3699 865.0763 880.9044 895.5101 909.5185 919.7434 936.9806 943.9184 956.5466 963.9381 985.3530 1011.5891 1030.4118 1055.9120 1079.9578 1091.7731 1097.8566 1107.7300 1111.5547 1120.3981 1142.6111 1148.1282 1150.6059 1154.3486 1167.6364 1175.0610 1183.6068 1193.3522 1201.2997 1231.9361 1235.3479 1237.5231 1273.8517 1280.0617 1283.6913 1289.8680 1291.6714 1297.6840 1315.2866 1332.0781 1350.1095 1370.1717 1395.8002 1397.2740 1415.1019 1415.8230 1417.9007 1440.7509 1444.1715 1447.7123 1456.4066 1457.3590 1459.3831 1459.5142 1462.0456 1462.4460 1470.0736 1473.2161 1481.8169 1485.4824 1497.4409 1510.2761 1519.2502 1587.3845 1590.0894 1613.3701 1618.8669 2983.8464 2998.9862 3002.9133 3009.0142 3009.5323 3024.0129 3026.5616 3032.4366 3041.4958 3070.2848 3104.0859 3106.1223 3111.8954 3118.5377 3118.7671 3121.9984 3133.4966 3136.8807 3146.2845 3147.2845 3151.3154 3152.0626 3159.1754 3171.9034 3576.1790 3579.5221 5.9314 4.8792 3.3096 3.8618 2.4657 3.1789 3.9674 2.2521 2.8992 2.5022 1.8657 2.3254 2.6968 3.8681 1.7709 4.4465 1.8330 1.8508 1.7292 2.4817 2.2425 3.5206 2.6018 2.3144 2.4772 1.6041 4.1726 1.5142 2.1166 3.2465 4.0102 4.0199 4.2427 3.3794 3.1223 3.2894 3.1826 3.5333 4.9568 4.8053 4.7190 4.6002 4.1213 5.6120 5.0454 3.8743 4.3231 5.0077 3.7512 3.7038 3.4624 3.0236 1.4576 1.6040 1.4353 3.0218 1.7245 2.4888 2.4404 2.4916 2.1128 1.7816 6.5009 3.4692 2.4106 2.6255 2.4828 1.8754 2.2646 2.4031 1.3254 1.2399 1.2356 1.7731 1.4026 1.3843 1.5874 1.3049 1.4509 1.3374 1.3408 1.4314 1.5827 2.3950 1.5011 2.3627 1.5875 1.7482 1.8412 1.9092 1.5022 1.7552 2.0282 1.4252 1.6584 1.3136 4.4621 4.7049 2.6933 2.8574 1.1830 1.2862 1.1714 1.4426 1.0666 1.0577 1.0628 1.0757 1.0607 1.0755 1.0553 1.0694 1.0575 1.0753 1.0664 2.8606 3.1368 6.9463 6.8196 6.5014 6.9462 1.0647 1.0326 1.0603 1.0328 1.0801 1.0330 1.0348 1.0698 1.0854 1.1032 1.1063 1.0915 1.1001 1.0916 1.0901 1.1033 1.1051 1.1045 1.1060 1.1063 1.0919 1.1042 1.1040 1.0945 1.0663 1.0663 0.0010 0.0022 0.0023 0.0034 0.0040 0.0073 0.0121 0.0149 0.0251 0.0326 0.0269 0.0390 0.0565 0.0920 0.0500 0.1405 0.0622 0.0679 0.0664 0.1090 0.1067 0.1876 0.1413 0.1338 0.1493 0.1035 0.3068 0.1217 0.1766 0.3017 0.3844 0.4232 0.4584 0.3952 0.3793 0.4451 0.4481 0.5297 0.8870 0.9270 0.9107 0.9958 0.9759 1.3715 1.4374 1.1395 1.2914 1.5157 1.1462 1.1676 1.1372 1.0500 0.5769 0.6582 0.6029 1.3324 0.7885 1.1759 1.1894 1.2418 1.0929 0.9353 3.5046 1.8992 1.3790 1.5829 1.5531 1.2320 1.5562 1.6877 0.9412 0.8964 0.8995 1.3114 1.0789 1.0752 1.2382 1.0245 1.1655 1.0880 1.1067 1.2010 1.3457 2.1416 1.3497 2.1319 1.5178 1.6877 1.7876 1.8715 1.4767 1.7415 2.0673 1.4900 1.7811 1.4530 5.1220 5.4120 3.1776 3.3747 1.4013 1.5731 1.4395 1.7814 1.3330 1.3235 1.3337 1.3501 1.3359 1.3553 1.3437 1.3675 1.3681 1.3980 1.4088 3.8444 4.2658 10.3126 10.1590 9.9707 10.7256 5.5849 5.4716 5.6332 5.5094 5.7640 5.5655 5.5850 5.7960 5.9160 6.1272 6.2805 6.2046 6.2767 6.2546 6.2469 6.3360 6.3928 6.4034 6.4506 6.4565 6.3890 6.4636 6.4917 6.4878 8.0350 8.0499 0.5317 1.2134 5.5174 2.5298 7.1894 1.3646 2.1174 1.9820 0.2177 2.3836 0.1024 3.3061 2.8554 0.2701 1.0583 1.9603 2.3960 2.1811 1.5532 1.0527 2.0441 2.7160 2.4690 16.9198 58.9071 161.1765 2.4763 21.0049 19.5974 5.1174 2.9486 2.8576 5.2189 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