Gaussian 09 GINC-KIMIK2034 CBGUSER 000023039 EM64L-G09RevD.01 28-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 328.2362999999998 0 1 AuxInfo=1/0/N:14,26,24,25,22,23,18,16,9,8,15,10,20,17,7,6,12,21,11,13,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:46OOO1NN2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s6;s4s9;s7;s5s11;s10;s1s12;s4;s13;s16s17;s2s3s12;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s16;s18;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25683.inp" -scrdir="/scratch/" chk=000023039.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 000023039 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 26 26 26 10 15 19 26 19 8 11 16 13 21 7 8 10 27 9 12 28 29 30 11 31 32 14 33 13 15 19 17 34 35 36 37 18 38 18 20 39 21 22 23 24 40 25 41 25 42 43 44 45 46 1.4418 1.3705 1.3573 1.4314 1.2215 1.4728 1.4233 1.4091 1.3737 1.3004 1.5448 1.5298 1.5427 1.1014 1.5354 1.5034 1.1001 1.0976 1.0967 1.5113 1.0946 1.099 1.5257 1.0985 1.3507 1.3388 1.4641 1.4569 1.0955 1.0934 1.0959 1.0821 1.3454 1.0846 1.4418 1.3326 1.0821 1.4818 1.4269 1.4798 1.3427 1.0832 1.3436 1.0825 1.4542 1.0847 1.0856 1.0932 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 8 8 11 13 7 7 7 8 8 10 6 6 6 9 9 12 4 4 4 6 6 29 7 7 7 11 11 31 1 1 1 6 6 14 4 4 9 7 7 15 5 5 11 10 10 10 34 34 35 1 1 12 4 4 18 13 13 18 16 16 17 2 2 3 17 17 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 44 44 45 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 26 11 16 16 21 8 10 27 10 27 27 9 12 28 12 28 28 6 29 30 29 30 30 11 31 32 31 32 32 6 14 33 14 33 33 9 13 13 15 19 19 11 17 17 34 35 36 35 36 36 12 37 37 18 38 38 18 20 20 17 39 39 3 12 12 21 22 22 20 23 23 24 40 40 25 41 41 25 42 42 24 43 43 44 45 46 45 46 46 114.845 115.3992 122.6377 118.3264 118.7866 103.803 109.0171 109.3843 108.2656 113.8293 108.4537 107.7458 107.69 109.5799 109.0102 114.26 108.7115 107.4959 112.753 108.5758 108.9189 110.0013 109.1793 107.2568 113.3256 110.5917 109.3584 108.6937 108.0009 106.6211 111.1884 106.2665 107.6438 113.1128 110.1905 108.2028 119.6818 119.9754 120.3396 122.1211 121.54 116.3325 130.4028 109.9091 119.685 110.876 111.9288 110.3695 108.83 106.6386 108.0113 125.5954 109.4495 124.9551 124.7715 114.0088 121.2182 120.826 108.9731 130.2009 115.9534 122.4876 121.557 127.6355 108.7189 123.6456 101.5729 136.6701 121.7569 115.7416 127.712 116.5464 118.3846 120.2026 121.4129 118.3729 119.1692 122.4579 121.6547 120.7157 117.6295 123.2845 119.9153 116.8001 108.098 110.2529 110.2087 108.766 108.7296 110.7187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 15 10 10 26 26 19 19 19 11 11 11 16 16 16 8 8 16 16 8 8 11 11 21 21 13 13 8 8 8 10 10 10 27 27 27 7 7 7 10 10 10 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 12 12 12 28 28 28 6 6 9 9 28 28 7 7 31 31 32 32 1 1 1 6 6 6 33 33 33 4 4 9 9 7 7 19 19 7 7 15 15 5 5 11 11 4 4 38 38 13 13 20 20 13 13 18 18 17 17 22 22 17 17 21 21 5 5 20 20 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 15 15 19 19 26 26 26 8 8 8 8 8 8 11 11 11 11 16 16 16 16 13 13 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 14 33 12 37 3 12 44 45 46 6 29 30 6 29 30 9 13 9 13 18 38 18 38 11 17 20 23 9 12 28 9 12 28 9 12 28 4 29 30 4 29 30 4 29 30 1 14 33 1 14 33 1 14 33 11 31 32 11 31 32 11 31 32 15 19 15 19 15 19 4 13 4 13 4 13 34 35 36 34 35 36 34 35 36 5 17 5 17 1 37 1 37 2 3 2 3 18 20 18 20 17 39 17 39 16 39 16 39 21 22 21 22 5 23 5 23 24 40 24 40 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 43 -44.1682 -167.6497 76.6111 12.8203 -167.1601 -0.0013 -179.9669 179.9452 61.1724 -61.3515 21.3114 -100.8452 142.6664 -164.4996 73.3438 -43.1446 -6.3436 174.309 179.493 0.1455 -174.9009 4.6675 -0.4837 179.0848 -179.5119 -0.1714 0.092 -179.9873 66.1821 -168.9849 -51.5951 -168.7683 -43.9353 73.4544 -51.6144 73.2186 -169.3917 -51.0014 70.3491 -172.2084 -173.4134 -52.0629 65.3796 66.6764 -171.9731 -54.5306 60.619 -179.9038 -58.65 -177.1712 -57.694 63.5598 -56.8621 62.6151 -176.131 -50.9869 -173.3216 69.5572 -172.9633 64.7021 -52.4192 66.9833 -55.3513 -172.4726 14.7606 -166.1886 135.6951 -45.2541 -103.574 75.4769 21.8616 -158.7933 145.2451 -35.4098 -99.4485 79.8966 66.209 -172.061 -51.7277 -56.0603 65.6697 -173.997 -178.43 -56.7 63.6333 179.5291 0.2428 0.186 -179.1004 2.5171 -177.5055 -176.5803 3.3971 -29.1322 150.9006 149.9709 -29.9964 -179.7713 0.2026 -0.3493 179.6245 0.372 179.8562 -179.167 0.3172 0.0447 -179.4447 -179.9229 0.5877 -0.1319 179.9967 179.8387 -0.0328 0.0288 -179.9011 179.9251 -0.0048 179.8761 -0.12 0.0241 -179.9719 -179.9397 0.0721 -0.0196 179.9923 -0.0195 -179.9951 179.9765 0.0009 0.0256 -179.9964 -179.9867 -0.0087 -0.0058 -179.9845 179.9705 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16178 LenP2D= 50517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.15D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00412 0.00518 0.00617 0.00654 0.00947 0.01179 0.01291 0.01395 0.01473 0.01488 0.01552 0.01751 0.01798 0.01880 0.02034 0.02054 0.02068 0.02093 0.02167 0.02195 0.02219 0.02255 0.02327 0.02393 0.02477 0.02498 0.02635 0.02697 0.03033 0.03598 0.03894 0.04188 0.04445 0.04737 0.04975 0.05253 0.05478 0.05542 0.05701 0.05733 0.05945 0.06276 0.08363 0.09517 0.09551 0.10035 0.10191 0.10283 0.10663 0.14238 0.14694 0.15855 0.15967 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16011 0.16017 0.16095 0.16107 0.16255 0.16716 0.18371 0.19324 0.21539 0.21966 0.22164 0.22483 0.23016 0.24165 0.24296 0.24662 0.24679 0.24803 0.25015 0.25106 0.25702 0.27025 0.27325 0.27951 0.28693 0.29127 0.30066 0.30796 0.30919 0.32720 0.33533 0.33690 0.33810 0.33858 0.33918 0.33986 0.34059 0.34154 0.34249 0.34326 0.34351 0.34432 0.34497 0.34806 0.34997 0.35338 0.35428 0.35497 0.35569 0.35677 0.35715 0.35728 0.35890 0.36710 0.37187 0.37785 0.38827 0.40377 0.40845 0.42452 0.43252 0.45460 0.48036 0.51759 0.53128 0.54037 0.54645 0.55275 0.55509 0.58625 0.59121 0.93413 RFO step: Lambda=-2.56435251D-08. 1 2 0.00080472 0.00000091 0.00000086 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.83742 2.61367 2.65433 2.80021 2.37957 2.83399 2.61678 2.64843 2.60864 2.64229 2.93753 2.89870 2.91348 2.09747 2.92198 2.87926 2.10012 2.09593 2.08560 2.85552 2.07915 2.09705 2.88689 2.09950 2.66934 2.59375 2.79925 2.78477 2.08667 2.08700 2.08420 2.06701 2.63773 2.06298 2.66890 2.70929 2.06804 2.76551 2.68831 2.69073 2.65179 2.07265 2.65157 2.06866 2.71305 2.07090 2.07244 2.07657 2.08455 2.08364 2.01871 2.01542 2.12772 2.01760 2.13687 1.80921 1.90720 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-0.00003 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 0.00002 2.83731 2.61359 2.65434 2.80026 2.37948 2.83396 2.61680 2.64837 2.60856 2.64242 2.93756 2.89871 2.91346 2.09747 2.92194 2.87928 2.10013 2.09593 2.08560 2.85551 2.07914 2.09707 2.88694 2.09949 2.66936 2.59375 2.79929 2.78475 2.08668 2.08700 2.08421 2.06701 2.63773 2.06300 2.66887 2.70926 2.06801 2.76547 2.68831 2.69072 2.65177 2.07265 2.65155 2.06865 2.71304 2.07090 2.07245 2.07658 2.08456 2.08361 2.01888 2.01545 2.12764 2.01764 2.13690 1.80920 1.90718 1.94359 1.88575 1.95320 1.90255 1.86967 1.85850 1.91533 1.90375 1.99296 1.88093 1.91013 1.96684 1.88464 1.86872 1.92250 1.93315 1.88511 1.96788 1.94962 1.91657 1.87893 1.90281 1.84322 1.89495 1.83682 1.85039 2.02416 1.91271 1.93505 2.12523 2.05475 2.10317 2.11270 2.15289 2.01728 2.19410 1.98084 2.10823 1.93680 1.93836 1.91504 1.90064 1.88826 1.88325 2.19219 1.95732 2.13353 2.12031 2.01723 2.14564 2.07021 1.82653 2.38644 2.07595 2.07070 2.13653 2.13249 1.94475 2.20536 1.83213 2.34712 2.10392 1.97606 2.21771 2.08941 2.07040 2.11252 2.10026 2.06963 2.09025 2.12330 2.10903 2.09443 2.07973 2.12397 2.08605 2.07317 1.82737 1.92291 1.92480 1.94270 1.94053 1.90475 -0.75693 -2.93479 1.29691 0.18651 -2.93718 -0.02454 -3.13142 -3.08899 1.10368 -1.00007 0.31148 -1.81589 2.44125 -2.87715 1.27866 -0.74739 -0.05487 3.09552 3.13699 0.00420 -3.09858 0.04536 -0.00431 3.13963 3.13583 -0.00022 0.00138 -3.13867 1.16378 -2.95403 -0.86161 -2.95275 -0.78737 1.30505 -0.90404 1.26134 -2.92942 -0.86989 1.23594 -2.96286 -3.03089 -0.92505 1.15933 1.18742 -2.98993 -0.90555 1.07023 3.13282 -0.94351 -3.07254 -1.00994 1.19691 -0.98821 1.07439 -3.00194 -0.89796 -3.01665 1.22762 -3.01449 1.15000 -0.88892 1.14269 -0.97601 -3.01493 0.21120 -2.95877 2.29600 -0.87398 -1.87732 1.23589 0.36901 -2.78162 2.52736 -0.62327 -1.76432 1.36823 1.20767 -2.95871 -0.87814 -0.88669 1.23012 -2.97250 -3.08226 -0.96546 1.11511 -3.13977 -0.00410 0.01050 -3.13702 0.10561 -3.05559 -3.00970 0.11229 -0.19027 2.98781 2.92436 -0.18075 3.14045 -0.00099 0.00410 -3.13734 0.00412 -3.13553 -3.13999 0.00354 -0.00398 3.13559 3.13740 -0.00621 0.00169 3.13961 -3.13971 -0.00180 -0.00202 3.13816 -3.14057 -0.00039 -3.13694 0.00557 0.00053 -3.14014 3.13996 -0.00254 0.00000 3.14069 -0.00028 -3.14123 3.14039 -0.00056 0.00025 3.14135 -3.14042 0.00068 -0.00011 -3.14121 3.14084 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.006955 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.980804e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 26 26 26 10 15 19 26 19 8 11 16 13 21 7 8 10 27 9 12 28 29 30 11 31 32 14 33 13 15 19 17 34 35 36 37 18 38 18 20 39 21 22 23 24 40 25 41 25 42 43 44 45 46 1.5015 1.3831 1.4046 1.4818 1.2592 1.4997 1.3847 1.4015 1.3804 1.3982 1.5545 1.5339 1.5417 1.1099 1.5462 1.5236 1.1113 1.1091 1.1037 1.5111 1.1002 1.1097 1.5277 1.111 1.4126 1.3726 1.4813 1.4736 1.1042 1.1044 1.1029 1.0938 1.3958 1.0917 1.4123 1.4337 1.0944 1.4634 1.4226 1.4239 1.4033 1.0968 1.4031 1.0947 1.4357 1.0959 1.0967 1.0989 1.1031 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 19 8 8 11 13 7 7 7 8 8 10 6 6 6 9 9 12 4 4 4 6 6 29 7 7 7 11 11 31 1 1 1 6 6 14 4 4 9 7 7 15 5 5 11 10 10 10 34 34 35 1 1 12 4 4 18 13 13 18 16 16 17 2 2 3 17 17 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 44 44 45 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 26 11 16 16 21 8 10 27 10 27 27 9 12 28 12 28 28 6 29 30 29 30 30 11 31 32 31 32 32 6 14 33 14 33 33 9 13 13 15 19 19 11 17 17 34 35 36 35 36 36 12 37 37 18 38 38 18 20 20 17 39 39 3 12 12 21 22 22 20 23 23 24 40 40 25 41 41 25 42 42 24 43 43 44 45 46 45 46 46 115.6638 115.4751 121.9095 115.5999 122.4334 103.66 109.2745 111.355 108.0454 111.9172 109.0074 107.1213 106.4839 109.7422 109.0796 114.1856 107.7666 109.4432 112.6897 107.982 107.069 110.1536 110.761 108.0088 112.7439 111.7079 109.8124 107.6523 109.0264 105.6117 108.5648 105.2413 106.0193 115.9797 109.5898 110.875 121.7672 117.7265 120.5045 121.0526 123.3451 115.5841 125.7049 113.4933 120.801 110.9706 111.0573 109.7251 108.8981 108.1913 107.902 125.5989 112.1479 122.245 121.485 115.5777 122.9372 118.6046 104.6515 136.7439 118.9487 118.6369 122.4143 122.1794 111.4294 126.3573 104.9729 134.4808 120.546 113.2221 127.0644 119.7134 118.6258 121.0388 120.3354 118.5827 119.7597 121.6576 120.8386 120.0009 119.1604 121.6936 119.5223 118.7841 104.699 110.181 110.2803 111.3149 111.1805 109.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 15 15 15 10 10 26 26 19 19 19 11 11 11 16 16 16 8 8 16 16 8 8 11 11 21 21 13 13 8 8 8 10 10 10 27 27 27 7 7 7 10 10 10 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 12 12 12 28 28 28 6 6 9 9 28 28 7 7 31 31 32 32 1 1 1 6 6 6 33 33 33 4 4 9 9 7 7 19 19 7 7 15 15 5 5 11 11 4 4 38 38 13 13 20 20 13 13 18 18 17 17 22 22 17 17 21 21 5 5 20 20 20 20 40 40 21 21 41 41 22 22 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 15 15 19 19 26 26 26 8 8 8 8 8 8 11 11 11 11 16 16 16 16 13 13 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 14 33 12 37 3 12 44 45 46 6 29 30 6 29 30 9 13 9 13 18 38 18 38 11 17 20 23 9 12 28 9 12 28 9 12 28 4 29 30 4 29 30 4 29 30 1 14 33 1 14 33 1 14 33 11 31 32 11 31 32 11 31 32 15 19 15 19 15 19 4 13 4 13 4 13 34 35 36 34 35 36 34 35 36 5 17 5 17 1 37 1 37 2 3 2 3 18 20 18 20 17 39 17 39 16 39 16 39 21 22 21 22 5 23 5 23 24 40 24 40 25 41 25 41 25 42 25 42 24 43 24 43 23 43 23 -43.41 -168.1917 74.2617 10.7142 -168.2608 -1.4073 -179.4134 -177.1585 63.0536 -57.4787 17.8138 -104.0783 139.8384 -164.8732 73.2347 -42.8485 -3.1159 177.3735 179.7552 0.2446 -177.5463 2.5915 -0.2487 179.889 179.6728 -0.0021 0.0663 -179.8346 66.6889 -169.2463 -49.3554 -169.1648 -45.0999 74.791 -51.7884 72.2765 -167.8326 -49.8251 70.831 -169.7413 -173.6407 -52.9845 66.4431 68.0502 -171.2936 -51.8659 61.3408 179.5145 -54.0328 -176.0195 -57.8459 68.6068 -56.5945 61.5792 -171.9681 -51.4603 -172.846 70.3264 -172.7295 65.8848 -50.9428 65.4619 -55.9238 -172.7514 12.0716 -169.5526 131.5209 -50.1033 -107.5972 70.7786 21.1368 -159.3661 144.7979 -35.705 -101.0933 78.4039 69.1826 -169.5357 -50.3289 -50.8073 70.4744 -170.3188 -176.6111 -55.3293 63.8775 -179.8903 -0.2374 0.5927 -179.7545 6.0611 -175.0615 -172.4346 6.4428 -10.8866 171.2089 167.5707 -10.3338 179.9258 -0.061 0.2332 -179.7536 0.2336 -179.6555 -179.9144 0.1965 -0.224 179.6607 179.7574 -0.3579 0.093 179.8883 -179.89 -0.0948 -0.1049 179.8041 -179.9353 -0.0263 -179.7371 0.3154 0.0333 -179.9142 179.8969 -0.1538 0.0017 179.951 -0.0165 -179.9796 179.9314 -0.0317 0.0153 179.9868 -179.933 0.0385 -0.0081 -179.9798 179.9553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:14,26,24,25,22,23,18,16,9,8,15,10,20,17,7,6,12,21,11,13,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:46OOO1NN2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s6;s4s9;s7;s5s11;s10;s1s12;s4;s13;s16s17;s2s3s12;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s16;s18;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640577 0.000000 4.161092 2.314970 0.000000 4.962728 5.186383 6.381854 0.000000 7.246710 4.911601 6.325602 3.729445 0.000000 2.463039 4.276070 4.786240 2.500496 5.220778 0.000000 2.940581 2.762611 3.677158 2.873292 4.476299 1.544758 0.000000 3.836162 5.169837 6.114890 1.472811 5.006104 1.529848 2.503366 0.000000 4.248740 2.971263 4.059658 2.537693 3.015519 2.486999 1.535399 2.970203 0.000000 1.441760 4.836526 4.998481 3.880438 6.708096 1.542738 2.519577 2.574401 3.847203 0.000000 5.161213 4.278159 5.569338 1.423272 2.473166 2.880469 2.545380 2.540857 1.511274 4.386738 0.000000 2.409644 2.293808 2.370111 4.337343 5.461234 2.490555 1.503353 3.821979 2.552319 2.777051 3.892370 0.000000 6.476292 4.945389 6.371157 2.402319 1.373654 4.227206 3.776206 3.763174 2.484068 5.737448 1.350714 5.017299 0.000000 2.374604 6.349159 6.363068 4.475983 7.711686 2.560414 3.902263 3.073198 5.038556 1.525705 5.296135 4.234111 6.612698 0.000000 1.370468 3.461365 2.799859 5.086046 6.668793 2.771455 2.488516 4.252236 3.690093 2.370074 4.907996 1.338781 6.124501 3.637045 0.000000 6.231651 6.464990 7.767511 1.409140 4.131735 3.790983 4.267758 2.474747 3.823046 5.041157 2.437818 5.742838 2.777457 5.363551 6.464180 0.000000 7.506801 6.320123 7.802659 2.783497 2.317819 5.107358 4.947900 4.251339 3.826846 6.583909 2.428141 6.303809 1.456852 7.236876 7.334071 2.363630 0.000000 7.396079 6.998882 8.432035 2.440928 3.673319 4.933394 5.157801 3.744785 4.375984 6.281991 2.865342 6.618340 2.520715 6.679401 7.481597 1.345380 1.441818 0.000000 3.693861 1.357318 1.221472 5.329365 5.506262 3.869054 2.589698 5.082214 3.076985 4.225053 4.554245 1.464135 5.417889 5.685301 2.382226 6.707225 6.819948 7.391249 0.000000 8.681764 6.997346 8.521018 4.098320 2.358096 6.337621 6.021478 5.567610 4.751090 7.836158 3.531466 7.284889 2.271708 8.539288 8.392061 3.649437 1.332606 2.516953 7.604404 0.000000 8.440598 6.142916 7.610995 4.450958 1.300405 6.293752 5.676138 5.855812 4.251087 7.803664 3.435259 6.736635 2.104839 8.704885 7.931315 4.457689 2.182634 3.615759 6.797376 1.481810 0.000000 10.049918 8.372112 9.928520 5.323475 3.676018 7.667532 7.422738 6.779161 6.176101 9.148627 4.919518 8.707084 3.693824 9.759772 9.804540 4.609952 2.564820 3.303470 9.019570 1.426914 2.541171 0.000000 9.737171 7.021605 8.445321 5.928883 2.496968 7.688494 6.962019 7.323586 5.504267 9.189387 4.864525 7.889791 3.562391 10.135562 9.119577 5.899853 3.566992 4.953387 7.745424 2.519001 1.479752 2.896259 0.000000 11.015332 8.913747 10.456859 6.469608 4.138746 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9.816969 9.126914 9.372645 7.663323 11.335100 6.992199 10.051309 5.604221 12.253428 11.286173 7.732758 5.314732 6.552908 9.913888 3.917149 3.427811 3.448299 2.165202 2.186363 1.096688 9.001507 9.728294 9.206845 9.783901 9.917922 7.172429 7.758161 11.597952 12.118672 12.220665 13.292549 12.008414 8.714556 6.770063 4.351716 2.518195 2.497724 0.000000 6.864791 2.056600 3.792316 6.524058 5.017113 6.235865 4.685412 6.891821 4.378529 7.014178 5.404442 4.440639 5.605975 8.522072 5.657286 7.624811 6.909319 7.811988 3.319971 7.155010 6.067094 8.362914 6.447155 8.608745 7.742674 1.098872 6.610061 4.515912 6.942752 7.956817 3.382467 4.807147 6.845998 8.861282 8.955033 9.083786 5.930489 8.485803 8.818820 9.230876 5.929935 9.627160 8.251453 0.000000 6.312106 2.130819 2.736509 7.283911 6.471244 6.356552 4.867805 7.289974 5.065451 6.760140 6.332912 4.106543 6.858534 8.274723 5.019627 8.525631 8.226188 8.960456 2.752035 8.669109 7.654166 9.951214 8.147294 10.300977 9.476716 1.103099 6.762721 4.735798 7.286793 8.324826 4.317003 5.408315 6.516175 8.687781 8.842532 8.631482 5.013782 9.261115 10.004017 10.768692 7.638533 11.342058 10.016810 1.818124 0.000000 6.418632 2.131699 2.679734 6.993540 5.581120 6.243452 4.792339 7.217916 4.533152 6.920564 5.844234 4.089351 6.194508 8.383848 5.080958 8.232601 7.625700 8.527286 2.712778 7.925578 6.754852 9.200506 7.124349 9.440570 8.497952 1.102616 6.376462 4.997031 7.471373 8.193511 3.731697 4.567316 6.954669 8.576820 9.012513 8.866733 5.089788 9.081207 9.591394 10.100961 6.500581 10.490491 8.982260 1.816267 1.797148 0.000000 0.3419475 0.1187630 0.0905298 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= 286 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16082 LenP2D= 50009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 285 285 285 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1145.42130429443 -1145.54973396684 -0.128429672416 -1145.62703828384 -0.077304316994 -1144.97134107299 0.655697210844 -1145.82451327880 -0.853172205806 -1145.86009411196 -0.035580833165 -1145.86960346282 -0.009509350855 -1145.87128570960 -0.001682246781 -1145.87134362072 -0.000057911123 -1145.87135522727 -0.000011606545 -1145.87128766923 0.000067558041 -1145.87130159288 -0.000013923649 -1145.87129724516 0.000004347715 -1145.87130208696 -0.000004841801 -1145.87130225760 -0.000000170634 -1145.87130225909 -0.000000001494 -1145.87130225935 -0.000000000263 -1145.87130225937 -0.000000000021 -1145.87130226 18 1.142122111947e+03 -7.190063160463e+03 2.642382043069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -9.81148738e-01 2.06512195e+00 -1.13566238e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012435948 0.000864612 0.007575090 0.015167216 0.001585469 -0.018136872 -0.024283268 -0.044634833 0.022058023 0.027512994 -0.024869592 0.006180270 -0.065022588 -0.023697598 0.006054112 -0.000998893 -0.006837431 -0.004277378 0.002032708 0.005255924 -0.000870404 -0.008134258 0.002592407 0.002219910 -0.001224695 0.002158064 -0.001973050 0.015843992 0.029139589 -0.004317646 -0.055175697 0.018584433 -0.005206491 0.015406088 -0.001631873 -0.003403965 0.025993000 0.014318100 -0.002428659 -0.004475180 -0.000508787 0.003083394 -0.022735897 0.003415207 0.011935051 -0.043028052 0.022205153 -0.004259523 -0.043075792 0.076955753 -0.015476183 0.019027319 -0.037519875 0.006992280 0.005300043 0.047101465 -0.001575360 0.046597676 -0.051640529 0.010113506 0.105907608 -0.022550928 0.002458486 -0.032554709 0.025382059 -0.004733183 -0.059822205 0.009257003 -0.000935299 0.028495296 -0.035840608 0.006899374 0.041674580 0.016945132 -0.004484099 0.007685119 -0.023011496 -0.007330566 -0.000786703 -0.000050684 0.005540257 0.003857207 0.001497623 -0.006949439 -0.002120642 0.000512102 -0.008090273 0.003163486 0.005057898 0.002129911 0.003597456 -0.002596076 -0.000476067 -0.001057802 -0.002255144 0.006552474 0.000905611 -0.004011962 -0.008832387 0.002705944 0.000441591 0.005928069 0.003257088 0.003905672 -0.003963393 -0.004920271 0.000392338 -0.002386936 -0.002764458 -0.008690087 0.002584656 -0.004035748 0.006544873 -0.000962646 0.003265516 0.006138057 -0.000906193 0.002876580 0.009052295 -0.001911074 -0.002911318 -0.008204324 0.001863537 0.007855314 0.001470688 -0.000468253 0.005992062 -0.005656703 0.001107669 0.003540347 0.003472312 -0.003671992 -0.005433453 -0.004972048 0.001419690 -0.000662670 -0.005065242 0.005331571 0.105907608 0.020698744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.91712483584 -1145.91713512312 -0.000010287280 -1145.91713507706 0.000000046059 -1145.91713513523 -0.000000058170 -1145.91713513904 -0.000000003801 -1145.91713513949 -0.000000000452 -1145.91713513947 0.000000000017 -1145.91713513949 -0.000000000022 -1145.91713514 8 1.140389147300e+03 -7.126964712119e+03 2.611953463911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822344 -18.804898 -18.752654 -14.093468 -13.956777 -10.027434 -9.992352 -9.979421 -9.978346 -9.968835 -9.950649 -9.946724 -9.945793 -9.939337 -9.930102 -9.922879 -9.921834 -9.917919 -9.911891 -9.908240 -9.907776 -9.893387 -9.890946 -9.890247 -9.886920 -9.882702 -1.002978 -0.999065 -0.930924 -0.923808 -0.850167 -0.794420 -0.761709 -0.745929 -0.738484 -0.728119 -0.696582 -0.675673 -0.657527 -0.650607 -0.642483 -0.634575 -0.597758 -0.587184 -0.577539 -0.552772 -0.538699 -0.519883 -0.513306 -0.507946 -0.481007 -0.477976 -0.460224 -0.456686 -0.451850 -0.442984 -0.439162 -0.425594 -0.416203 -0.409455 -0.406774 -0.398762 -0.397086 -0.393139 -0.385618 -0.379789 -0.376846 -0.374026 -0.366285 -0.363161 -0.361257 -0.356279 -0.348556 -0.345699 -0.333283 -0.328198 -0.323447 -0.320368 -0.313536 -0.302213 -0.297031 -0.288943 -0.283984 -0.275170 -0.265085 -0.253150 -0.227146 -0.222375 -0.217040 -0.194961 -0.189262 -0.158208 -0.082041 -0.077421 -0.041701 -0.008877 0.009437 0.016870 0.029949 0.042613 0.049325 0.055492 0.072138 0.079509 0.090500 0.094557 0.095078 0.097374 0.106286 0.112233 0.116357 0.119170 0.125148 0.128402 0.134922 0.138491 0.141666 0.144390 0.145974 0.152574 0.159643 0.163484 0.165058 0.166999 0.172100 0.175072 0.178533 0.181300 0.192311 0.199509 0.203457 0.206650 0.210938 0.219208 0.224446 0.228797 0.238795 0.242373 0.245021 0.247484 0.254757 0.258773 0.262395 0.265043 0.269407 0.276199 0.281218 0.283145 0.288611 0.290104 0.299879 0.301030 0.308275 0.311818 0.317296 0.321974 0.323459 0.332740 0.338428 0.342436 0.346361 0.350264 0.356466 0.366255 0.369049 0.375849 0.379258 0.381357 0.383665 0.388081 0.394668 0.397124 0.398932 0.403486 0.411519 0.414271 0.422699 0.425625 0.427585 0.434018 0.441627 0.445047 0.454225 0.462026 0.468763 0.470983 0.477611 0.486105 0.491276 0.496814 0.509098 0.512178 0.529474 0.533655 0.547350 0.549457 0.552518 0.569214 0.578859 0.593459 0.618340 0.622305 0.627543 0.637798 0.641979 0.646265 0.670317 0.692886 0.696153 0.703883 0.708911 0.726129 0.739746 0.752342 0.764686 0.785462 0.796739 0.813309 0.818356 0.825136 0.832577 0.835363 0.846789 0.857679 0.866375 0.881907 0.899698 0.915591 0.920331 0.941712 0.943755 0.952303 0.957077 0.962222 0.984519 0.989727 0.998876 1.001608 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0.93018 0.77470 0.00210 0.19655 0.24448 1.17440 0.81416 0.75126 0.52454 0.93056 0.89606 0.77972 0.15377 -0.01804 0.25082 1.17443 0.81414 0.75567 0.53287 0.92616 0.91009 0.75894 0.05517 0.05288 0.24564 1.17437 0.81431 0.75192 0.67062 0.97745 0.67871 0.97226 0.19840 0.05777 0.20093 0.51138 0.21156 0.51166 0.23036 0.51163 0.24458 0.51539 0.23029 0.50216 0.16957 0.50534 0.25130 0.51465 0.25242 0.50813 0.25906 0.51002 0.27269 0.50652 0.24245 0.50769 0.20742 0.51548 0.25299 0.51292 0.25045 0.51688 0.25657 0.51437 0.23780 0.51662 0.26524 0.51658 0.26505 0.51252 0.25013 0.51019 0.25144 0.50954 0.24515 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.218313 -0.290829 -0.262899 -0.154442 -0.103375 -0.116059 -0.151878 -0.508669 -0.560391 -0.051120 0.339847 0.202339 -0.238459 -0.741707 -0.280374 -0.223217 0.238459 -0.344771 0.094885 0.217498 -0.031866 -0.402887 -0.355630 -0.257247 -0.225998 -0.496744 0.277059 0.257981 0.243794 0.254320 0.328269 0.243365 0.232930 0.232815 0.217291 0.251034 0.284889 0.231529 0.236630 0.226557 0.247830 0.218143 0.218376 0.237351 0.238369 0.245315 0.00000 -1.13483694e+00 2.39097576e+00 -9.15319042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8845 6.0773 -2.3265 7.1180 -163.6770 -130.9511 -153.9067 -11.1995 4.4898 1.0009 -14.1654 18.5605 -4.3951 -11.1995 4.4898 1.0009 116.1287 7.4153 9.6138 24.9030 71.4269 -24.8548 -21.4848 -6.5348 -28.7824 -17.9421 -11006.0348 -3397.2148 -373.6980 -218.7285 79.9640 -54.0544 41.1606 -6.4097 -7.5073 -2465.2313 -2019.4813 -683.4714 -37.1062 72.2348 33.4464 0 -1145.9171351 6.635E-9 1.51E-5 -10.5316089,13.7992773,-3.2676684,-8.3265438,3.3380907,0.7441472 C01 [X(C21H20N2O3)] -1.1348369 2.3909758 -0.915319 @ 0.000016122 -0.000027969 -0.000032820 0.000000151 0.000007413 0.000001532 0.000038467 0.000027640 -0.000007841 0.000004137 0.000022314 -0.000001892 -0.000044714 0.000029963 0.000010640 -0.000016815 -0.000001073 -0.000000085 0.000007123 -0.000013998 0.000009022 0.000009582 -0.000007512 -0.000005763 0.000000505 0.000020271 -0.000011804 -0.000008654 -0.000027291 0.000017086 -0.000001835 0.000012093 -0.000010712 0.000015958 -0.000012143 -0.000005065 0.000012834 -0.000055226 0.000004882 0.000005464 0.000006343 -0.000008224 -0.000009698 0.000041798 0.000009559 -0.000008796 -0.000016905 0.000006930 -0.000031745 -0.000013518 0.000002451 0.000021858 0.000024736 -0.000004651 -0.000042428 -0.000046843 0.000019612 -0.000023684 0.000027692 0.000004367 0.000058531 0.000006778 -0.000009486 0.000014919 -0.000006101 0.000000676 0.000004645 0.000006588 0.000004448 -0.000008570 0.000020477 0.000000127 -0.000010644 0.000008222 0.000005474 0.000000750 -0.000014331 0.000014651 0.000001041 -0.000001102 -0.000002779 -0.000003140 -0.000001269 -0.000003961 -0.000004693 -0.000008818 -0.000003410 -0.000004937 0.000000960 -0.000008803 -0.000003594 -0.000002540 0.000003214 0.000003588 -0.000002666 0.000005379 -0.000003319 0.000000755 -0.000003239 -0.000004022 -0.000001108 -0.000003924 -0.000006942 -0.000004090 -0.000006599 -0.000006792 -0.000007056 -0.000004457 0.000001330 -0.000009627 -0.000001816 -0.000005837 0.000002358 -0.000006907 -0.000001295 -0.000005781 -0.000000716 -0.000003600 0.000007025 -0.000000145 0.000005962 0.000006811 0.000005606 0.000001063 0.000005711 0.000003781 0.000005567 0.000008367 0.000006396 0.000009236 -0.000006100 0.000004283 0.000009651 -0.000001743 0.000000587 0.000007271 0.000000496 0.000004395 328.2362999999998 AuxInfo=1/0/N:14,26,24,25,22,23,18,16,9,8,15,10,20,17,7,6,12,21,11,13,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:46OOO1NN2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s6;s4s9;s7;s5s11;s10;s1s12;s4;s13;s16s17;s2s3s12;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s16;s18;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000023039 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:14,26,24,25,22,23,18,16,9,8,15,10,20,17,7,6,12,21,11,13,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:46OOO1NN2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s6;s4s9;s7;s5s11;s10;s1s12;s4;s13;s16s17;s2s3s12;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s16;s18;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26554.inp" -scrdir="/scratch/" chk=000023039-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 000023039 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000085 0.000022 0.015953 0.002595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.612779e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2228.7049478880 300 704 300 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 46 46 46 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 0 328.2362999999998 AuxInfo=1/0/N:14,26,24,25,22,23,18,16,9,8,15,10,20,17,7,6,12,21,11,13,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:46OOO1NN2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s6;s4s9;s7;s5s11;s10;s1s12;s4;s13;s16s17;s2s3s12;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s16;s18;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812458 0.000000 4.214722 2.332913 0.000000 4.995874 5.212408 6.606153 0.000000 7.232293 4.773640 6.614371 3.701433 0.000000 2.470934 4.367992 4.946243 2.525210 5.200108 0.000000 2.971858 2.842761 3.820426 2.888151 4.465596 1.554474 0.000000 3.848719 5.268946 6.278592 1.499683 5.002161 1.533924 2.518630 0.000000 4.263904 2.945382 4.338555 2.530628 2.990728 2.484208 1.546246 2.973814 0.000000 1.501497 5.035637 5.108333 3.888271 6.700906 1.541747 2.557109 2.548607 3.868903 0.000000 5.158226 4.265593 5.835713 1.384742 2.485342 2.861494 2.545753 2.522288 1.511075 4.370350 0.000000 2.450910 2.384851 2.447735 4.373573 5.455197 2.517527 1.523639 3.855677 2.577355 2.851525 3.912135 0.000000 6.534555 4.941475 6.721889 2.394349 1.380435 4.268128 3.840411 3.794664 2.538819 5.782272 1.412555 5.098061 0.000000 2.407133 6.542169 6.482830 4.529977 7.724022 2.602740 3.958526 3.094971 5.078184 1.527674 5.306210 4.307736 6.673454 0.000000 1.383094 3.619004 2.836560 5.123817 6.660439 2.785335 2.522466 4.277924 3.712148 2.442589 4.919753 1.372553 6.198870 3.685699 0.000000 6.229809 6.495901 7.995411 1.401486 4.168711 3.785128 4.273143 2.455507 3.832113 4.998847 2.441995 5.769036 2.794399 5.358024 6.480681 0.000000 7.582767 6.343599 8.159676 2.811687 2.387279 5.171850 5.029244 4.306797 3.899036 6.637100 2.509725 6.402609 1.473639 7.310351 7.426858 2.418956 0.000000 7.424395 6.996988 8.696351 2.440467 3.683789 4.955038 5.180653 3.766007 4.384292 6.281725 2.873241 6.659534 2.481753 6.716449 7.520310 1.395827 1.412318 0.000000 3.737129 1.404610 1.259217 5.410221 5.581177 3.928036 2.645172 5.150568 3.179745 4.307415 4.648019 1.481297 5.575133 5.768250 2.415392 6.788873 6.988234 7.488075 0.000000 8.793771 6.959934 8.868147 4.203851 2.389644 6.451241 6.124274 5.702518 4.826130 7.948874 3.648761 7.387000 2.301277 8.686760 8.499268 3.829757 1.433692 2.645653 7.756131 0.000000 8.544158 6.084382 7.982256 4.540045 1.398237 6.396578 5.780868 5.974152 4.339039 7.914339 3.564404 6.838767 2.184566 8.838322 8.034579 4.604997 2.298109 3.706698 6.960948 1.463446 0.000000 10.166820 8.322338 10.266837 5.438837 3.714308 7.788369 7.524730 6.926647 6.247531 9.267323 5.033387 8.806343 3.716855 9.920474 9.911745 4.811467 2.633884 3.459370 9.162346 1.422589 2.506309 0.000000 9.746051 6.839596 8.719931 5.955282 2.526337 7.706874 6.975038 7.372650 5.503214 9.217404 4.918525 7.890944 3.578732 10.190348 9.122315 6.011034 3.650042 5.031411 7.806273 2.496952 1.423874 2.892231 0.000000 11.159712 8.852885 10.813884 6.630598 4.228121 8.859905 8.439428 8.129071 7.067400 10.366841 6.030122 9.609014 4.634725 11.108076 10.775423 6.138622 3.832739 4.820663 9.783050 2.430164 2.838787 1.403268 2.479260 0.000000 10.965792 8.192737 10.111824 6.841138 3.760834 8.818319 8.195493 8.315444 6.746930 10.338685 5.976415 9.199756 4.573669 11.222766 10.417625 6.636995 4.219660 5.459161 9.174975 2.820820 2.430628 2.468979 1.403151 1.435683 0.000000 6.128666 1.481804 2.726340 6.544722 5.432467 5.844645 4.320567 6.718780 4.233537 6.477097 5.480878 3.748676 5.903676 7.986288 4.843543 7.765973 7.293724 8.110665 2.441133 7.680219 6.618432 8.964887 7.102261 9.292929 8.450767 0.000000 2.644793 4.741528 5.073053 2.837323 5.178524 1.109935 2.171930 2.166539 2.614972 2.148605 3.025075 2.841001 4.325535 2.839801 2.954374 4.033920 5.245441 5.103971 4.178533 6.463363 6.363061 7.791202 7.634326 8.823950 8.749543 6.163439 0.000000 3.553442 2.887180 4.229200 3.025545 4.673492 2.186519 1.111335 2.663592 2.162092 2.918888 2.817060 2.164215 4.010502 4.325855 3.161343 4.279147 5.082692 5.171962 3.017923 6.176414 5.907263 7.532879 7.100967 8.464747 8.271239 4.301791 3.081975 0.000000 4.156644 5.406566 6.538633 2.122781 5.504989 2.180688 2.852158 1.109120 3.547533 2.746732 3.118272 4.154914 4.307594 3.333701 4.594005 2.816406 4.727718 4.104298 5.388917 6.109699 6.432008 7.283296 7.819822 8.500178 8.727613 6.827238 3.087522 2.554944 0.000000 4.189991 6.292044 7.120370 2.106832 5.718623 2.184297 3.484732 1.103653 3.880383 2.860777 3.304758 4.688294 4.447913 2.827636 4.879446 2.579974 4.724641 3.944554 6.058237 6.144202 6.579070 7.267129 7.991435 8.534042 8.843738 7.751096 2.461192 3.732448 1.790274 0.000000 5.004421 2.312001 4.126142 3.335646 2.651978 3.467413 2.204515 3.916773 1.100237 4.732802 2.121830 2.908411 2.659057 6.046942 4.216752 4.514055 4.099317 4.837062 2.990908 4.770361 4.025666 6.172464 5.021576 6.825364 6.333345 3.394818 3.676318 2.491457 4.311795 4.888257 0.000000 4.280693 3.356353 4.279347 3.119553 3.219156 2.801765 2.187579 3.517928 1.109709 4.142015 2.146654 2.770977 2.962411 5.226456 3.702926 4.361508 4.310986 4.857815 3.314644 5.134282 4.549193 6.534087 5.619146 7.281598 6.885979 4.529799 2.475247 3.084890 4.299675 4.223659 1.760433 0.000000 2.099889 4.960178 5.193223 4.199550 6.995553 2.181727 2.750175 2.866751 4.212407 1.111007 4.694659 3.044938 6.082257 2.185794 2.786825 5.259478 6.912692 6.537619 4.363831 8.219410 8.195488 9.523870 9.491664 10.624580 10.604256 6.359200 3.072730 2.682429 2.621174 3.343624 4.918090 4.713948 0.000000 2.733368 6.870168 6.713940 4.608587 7.667255 2.815793 4.265283 3.349012 5.143621 2.181864 5.337584 4.598171 6.642486 1.104221 3.954264 5.395635 7.258574 6.691772 6.046716 8.600744 8.751619 9.814062 10.082817 10.984115 11.098431 8.305378 2.609859 4.850279 3.888034 2.888576 6.181350 5.075451 3.107134 0.000000 3.387644 7.063240 7.290661 4.334259 7.819680 2.964369 4.361529 2.885662 5.398392 2.183088 5.341498 4.995424 6.648462 1.104395 4.576276 4.919921 7.086044 6.310955 6.461076 8.504585 8.826379 9.657645 10.220772 10.914070 11.159888 8.530225 3.359878 4.537861 2.924054 2.417349 6.369857 5.686719 2.511321 1.796927 0.000000 2.553746 7.076316 6.736134 5.593474 8.719006 3.530948 4.717623 4.135855 5.965664 2.165071 6.323635 4.791493 7.710297 1.102912 3.920757 6.428932 8.387496 7.796662 6.176959 9.760198 9.871545 11.005147 11.208760 12.185044 12.270928 8.467209 3.775532 5.027987 4.234260 3.902704 6.876770 6.097647 2.545022 1.787770 1.784639 0.000000 2.061567 4.001239 2.528435 6.189126 7.459673 3.860884 3.533378 5.364902 4.600157 3.394780 5.902193 2.163876 7.123879 4.467829 1.093814 7.553913 8.405397 8.565056 2.631118 9.416371 8.850582 10.835516 9.856699 11.635033 11.188823 4.985698 3.910117 4.134923 5.674173 5.926584 4.978030 4.466734 3.686766 4.677138 5.436696 4.497855 0.000000 6.343701 7.241592 8.608756 2.115900 5.258968 4.033744 4.803909 2.548015 4.646446 4.989181 3.387918 6.267956 3.882504 5.071647 6.807125 1.091685 3.431663 2.190240 7.418685 4.797441 5.669856 5.637448 7.064139 7.008912 7.618127 8.573241 4.334681 4.761025 2.738528 2.301591 5.411226 5.163780 5.214252 5.146712 4.443410 6.102552 7.890797 0.000000 8.356499 8.066820 9.784177 3.417790 4.585743 5.899182 6.225201 4.602006 5.477134 7.145557 3.966298 7.716966 3.497415 7.433761 8.536447 2.147118 2.202100 1.094359 8.571451 3.043662 4.345968 3.411666 5.538492 4.814509 5.707156 9.161440 6.043567 6.170114 4.851101 4.610520 5.918554 5.930722 7.379001 7.395866 6.913336 8.502441 9.592375 2.514268 0.000000 10.544355 9.073883 11.006340 5.645717 4.588221 8.106878 8.013233 7.079976 6.846525 9.532035 5.502238 9.377539 4.320223 10.050029 10.419429 4.767939 2.993826 3.372415 9.861713 2.199039 3.507662 1.096802 3.988969 2.174126 3.464493 9.810885 8.136174 7.981874 7.385785 7.293368 6.891781 7.171822 9.776059 9.946043 9.678075 11.138838 11.389831 5.425193 2.979171 0.000000 9.803579 6.526565 8.320547 6.482243 2.814838 7.951674 7.067654 7.815784 5.594756 9.429334 5.300068 7.796992 4.094773 10.497225 9.046037 6.736303 4.481737 5.891379 7.519564 3.490630 2.184747 3.986913 1.094687 3.478597 2.186205 6.591249 7.853476 7.235419 8.278494 8.506419 4.967058 5.629419 9.703696 10.391393 10.630045 11.473239 9.684293 7.815879 6.498011 5.083655 0.000000 12.207050 9.931175 11.906417 7.586673 5.323936 9.878484 9.502561 9.080363 8.147327 11.376232 7.068898 10.693558 5.688053 12.066647 11.852868 6.976765 4.774998 5.611588 10.875490 3.429509 3.934200 2.169779 3.457345 1.095872 2.189828 10.342853 9.841135 9.504719 9.425749 9.430676 7.916000 8.360031 11.626772 11.932525 11.824546 13.150736 12.721460 7.771224 5.428282 2.505173 4.367480 0.000000 11.900966 8.894148 10.783011 7.908291 4.676978 9.816968 9.126914 9.372645 7.663323 11.335100 6.992198 10.051309 5.604221 12.253428 11.286173 7.732758 5.314732 6.552908 9.913887 3.917148 3.427811 3.448299 2.165202 2.186363 1.096687 9.001506 9.728294 9.206845 9.783901 9.917922 7.172429 7.758161 11.597952 12.118672 12.220666 13.292549 12.008414 8.714556 6.770063 4.351716 2.518195 2.497724 0.000000 6.864791 2.056599 3.792316 6.524058 5.017113 6.235865 4.685412 6.891821 4.378529 7.014178 5.404442 4.440639 5.605976 8.522072 5.657286 7.624811 6.909320 7.811988 3.319971 7.155010 6.067095 8.362914 6.447155 8.608745 7.742675 1.098871 6.610060 4.515912 6.942751 7.956817 3.382468 4.807146 6.845998 8.861283 8.955033 9.083786 5.930489 8.485803 8.818821 9.230876 5.929935 9.627161 8.251453 0.000000 6.312107 2.130819 2.736509 7.283911 6.471244 6.356552 4.867806 7.289975 5.065451 6.760140 6.332912 4.106543 6.858535 8.274723 5.019627 8.525631 8.226188 8.960457 2.752035 8.669110 7.654167 9.951214 8.147294 10.300977 9.476717 1.103099 6.762721 4.735798 7.286794 8.324826 4.317003 5.408315 6.516175 8.687782 8.842533 8.631482 5.013782 9.261115 10.004018 10.768692 7.638533 11.342059 10.016810 1.818124 0.000000 6.418632 2.131699 2.679734 6.993540 5.581120 6.243451 4.792339 7.217916 4.533152 6.920564 5.844234 4.089350 6.194508 8.383847 5.080957 8.232601 7.625700 8.527285 2.712778 7.925577 6.754852 9.200506 7.124349 9.440570 8.497952 1.102616 6.376461 4.997030 7.471372 8.193511 3.731696 4.567315 6.954669 8.576820 9.012513 8.866732 5.089788 9.081206 9.591394 10.100961 6.500581 10.490491 8.982259 1.816267 1.797148 0.000000 C21H20N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:14,26,24,25,22,23,18,16,9,8,15,10,20,17,7,6,12,21,11,13,19,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:46OOO1NN2CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s6;s4s9;s7;s5s11;s10;s1s12;s4;s13;s16s17;s2s3s12;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s16;s18;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419475 0.1187630 0.0905298 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= 19306 NPrTT= 99396 LenC2= 16082 LenP2D= 50009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 286 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1145.49172390645 -1145.59000246952 -0.098278563074 -1145.63437286743 -0.044370397908 -1145.18141989337 0.452952974063 -1145.88883589530 -0.707416001929 -1145.89109560583 -0.002259710532 -1145.91569926055 -0.024603654724 -1145.91706209069 -0.001362830135 -1145.91715929357 -0.000097202878 -1145.91718566084 -0.000026367274 -1145.91716045074 0.000025210097 -1145.91716930635 -0.000008855606 -1145.91716054474 0.000008761606 -1145.91717152192 -0.000010977181 -1145.91717195741 -0.000000435491 -1145.91717196617 -0.000000008755 -1145.91717196653 -0.000000000366 -1145.91717196665 -0.000000000115 -1145.91717196666 -0.000000000006 -1145.91717197 19 1.140388968211e+03 -7.126964423087e+03 2.611953335021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 710000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.07D+03 2.09D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.03D+02 2.70D+00. 138 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.57D+00 9.47D-02. 138 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 7.71D-04 1.92D-03. 104 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.73D-07 3.14D-05. 13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.51D-11 2.62D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.02D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 671 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.403 52.899 294.061 4.832 -18.091 133.505 742.336 140.147 650.752 19.088 -71.217 246.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7792.800S 2017-04-28T07:12:41.000+02:00 -18.82235 -18.80490 -18.75266 -14.09347 -13.95678 -10.02743 -9.99235 -9.97942 -9.97835 -9.96883 -9.95065 -9.94672 -9.94580 -9.93935 -9.93010 -9.92288 -9.92184 -9.91792 -9.91190 -9.90824 -9.90778 -9.89339 -9.89095 -9.89025 -9.88692 -9.88270 -1.00298 -0.99906 -0.93092 -0.92381 -0.85017 -0.79442 -0.76171 -0.74593 -0.73848 -0.72812 -0.69658 -0.67567 -0.65753 -0.65061 -0.64248 -0.63458 -0.59776 -0.58718 -0.57754 -0.55277 -0.53870 -0.51988 -0.51331 -0.50795 -0.48101 -0.47798 -0.46022 -0.45669 -0.45185 -0.44298 -0.43916 -0.42560 -0.41620 -0.40946 -0.40677 -0.39876 -0.39709 -0.39314 -0.38562 -0.37979 -0.37685 -0.37403 -0.36629 -0.36316 -0.36126 -0.35628 -0.34856 -0.34570 -0.33328 -0.32820 -0.32345 -0.32037 -0.31354 -0.30221 -0.29703 -0.28894 -0.28398 -0.27517 -0.26509 -0.25315 -0.22715 -0.22237 -0.21704 -0.19496 -0.18926 -0.15821 -0.08204 -0.07742 -0.04170 -0.00888 0.00943 0.01687 0.02995 0.04261 0.04932 0.05549 0.07213 0.07951 0.09050 0.09455 0.09508 0.09737 0.10628 0.11223 0.11636 0.11917 0.12515 0.12840 0.13492 0.13849 0.14166 0.14439 0.14597 0.15257 0.15964 0.16348 0.16506 0.16700 0.17210 0.17507 0.17853 0.18130 0.19231 0.19950 0.20346 0.20665 0.21094 0.21920 0.22444 0.22880 0.23879 0.24237 0.24502 0.24748 0.25475 0.25877 0.26239 0.26504 0.26940 0.27619 0.28122 0.28314 0.28860 0.29010 0.29988 0.30103 0.30827 0.31181 0.31729 0.32196 0.32346 0.33274 0.33843 0.34244 0.34636 0.35026 0.35647 0.36625 0.36905 0.37585 0.37925 0.38135 0.38366 0.38808 0.39467 0.39712 0.39893 0.40348 0.41151 0.41427 0.42269 0.42562 0.42758 0.43401 0.44163 0.44505 0.45422 0.46202 0.46876 0.47098 0.47760 0.48610 0.49127 0.49680 0.50910 0.51217 0.52947 0.53365 0.54735 0.54945 0.55251 0.56922 0.57886 0.59346 0.61833 0.62230 0.62754 0.63779 0.64198 0.64626 0.67032 0.69288 0.69615 0.70388 0.70891 0.72612 0.73974 0.75233 0.76469 0.78546 0.79674 0.81331 0.81836 0.82513 0.83258 0.83536 0.84679 0.85767 0.86638 0.88190 0.89969 0.91559 0.92033 0.94171 0.94376 0.95230 0.95708 0.96222 0.98452 0.98973 0.99887 1.00161 1.00600 1.02505 1.02988 1.05089 1.06391 1.06553 1.06979 1.09123 1.09527 1.10453 1.11481 1.12605 1.13582 1.15308 1.16447 1.17303 1.19907 1.20304 1.21136 1.23485 1.24756 1.26243 1.28096 1.30462 1.32613 1.34764 1.38794 1.40980 1.44795 1.47966 1.50871 1.53888 1.56489 1.66414 1.72316 1.79550 22.30981 22.41007 22.47200 22.49074 22.51110 22.53091 22.53455 22.55553 22.56719 22.59206 22.61206 22.61989 22.63729 22.66326 22.69462 22.70059 22.70851 22.71006 22.75677 22.78591 22.82146 31.47688 31.61521 41.49600 41.52712 41.56797 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.218297 -0.290830 -0.262896 -0.154469 -0.103367 -0.116166 -0.151969 -0.508642 -0.560422 -0.051122 0.339915 0.202355 -0.238492 -0.741694 -0.280373 -0.223223 0.238450 -0.344752 0.094869 0.217518 -0.031856 -0.402898 -0.355655 -0.257239 -0.226002 -0.496731 0.277109 0.258031 0.243795 0.254328 0.328276 0.243384 0.232941 0.232818 0.217288 0.251031 0.284880 0.231527 0.236630 0.226566 0.247838 0.218140 0.218375 0.237347 0.238369 0.245315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.218297 -0.290830 -0.262896 -0.154469 -0.103367 0.160943 0.106063 -0.010519 0.011238 0.181819 0.339915 0.202355 -0.238492 -0.040557 0.004507 0.008304 0.238450 -0.108122 0.094869 0.217518 -0.031856 -0.176332 -0.107818 -0.039098 -0.007627 0.224300 0.00000 -1.15944173e+00 -2.36075238e+00 9.61593102e-01 3.91403098e+02 5.28989889e+01 2.94060954e+02 4.83162071e+00 -1.80912457e+01 1.33504992e+02 -5.4268 0.0004 0.0006 0.0008 3.7352 6.9442 26.9542 38.1126 53.9790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8872 38.1053 53.9686 64.9947 78.6248 89.0602 94.4895 119.0746 125.9909 151.1372 175.4722 187.5999 196.4174 218.0899 243.4922 267.2897 276.8637 292.1159 302.0806 314.0178 325.0598 333.8537 357.3526 436.5464 443.2173 448.8583 465.2952 484.1676 503.2694 524.1560 539.8646 548.2861 562.9611 573.5103 584.0937 593.4801 610.2060 651.6008 700.2816 718.8953 733.5822 736.1594 740.6454 761.2380 763.8958 783.6619 792.6103 820.4285 834.2710 861.7138 873.5205 905.5119 917.8145 920.2364 923.4478 927.4651 944.3834 946.8616 978.1749 997.2484 1001.1689 1033.9272 1047.1315 1054.7901 1064.0419 1089.6117 1109.3377 1114.7816 1123.9169 1132.8024 1146.2041 1147.1605 1162.0775 1162.7368 1175.9427 1184.4812 1210.9644 1218.4774 1230.6090 1246.5099 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