Gaussian 09 GINC-KIMIK2079 CBGUSER 000283088 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24798.inp" -scrdir="/scratch/" chk=000283088.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283088 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 16 16 16 16 14 14 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 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 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 19 20 21 21 21 22 22 22 5 41 16 21 19 22 6 45 8 9 10 9 10 11 12 10 15 17 23 24 13 25 26 14 27 28 16 29 30 16 31 32 18 33 34 35 20 36 19 37 38 20 39 40 42 43 44 46 47 48 1.4278 1.007 1.4502 1.4365 1.451 1.4371 1.3924 1.015 1.525 1.4991 1.2937 1.5509 1.5321 1.543 1.5432 1.5408 1.5469 1.5156 1.1111 1.1103 1.5306 1.1148 1.1042 1.5311 1.1049 1.1152 1.5376 1.1069 1.1065 1.5371 1.1059 1.11 1.529 1.112 1.1061 1.1133 1.3337 1.0908 1.5363 1.1119 1.103 1.5065 1.1138 1.0906 1.0935 1.0973 1.0938 1.0936 1.0934 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 5 16 19 6 1 1 8 4 9 9 9 10 10 11 5 5 5 10 10 15 5 5 5 7 7 23 6 6 7 7 7 7 13 13 25 7 7 7 14 14 27 11 11 11 16 16 29 12 12 12 16 16 31 8 8 8 18 18 33 2 2 2 13 13 14 8 8 20 15 15 15 19 19 37 3 3 3 18 18 20 17 17 19 2 2 2 42 42 43 3 3 3 46 46 47 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 41 21 22 45 8 9 9 10 10 11 12 11 12 12 10 15 17 15 17 17 7 23 24 23 24 24 7 8 8 13 25 26 25 26 26 14 27 28 27 28 28 16 29 30 29 30 30 16 31 32 31 32 32 18 33 34 33 34 34 13 14 35 14 35 35 20 36 36 19 37 38 37 38 38 18 20 39 20 39 39 19 40 40 42 43 44 43 44 44 46 47 48 47 48 48 102.3955 114.899 114.5224 102.4015 109.2792 105.0927 109.0574 114.5772 104.2165 111.9868 111.8256 109.71 109.4808 109.4838 104.1331 113.4385 105.0727 109.9516 110.2564 113.5029 108.5299 111.2732 106.5598 111.9943 111.945 106.4206 130.1295 118.9996 110.8705 111.8327 108.4221 110.638 108.7847 110.5146 106.4616 112.3142 110.4047 108.5787 110.3691 108.5937 106.3687 112.0808 109.2968 110.4285 109.7436 109.1265 105.9807 112.5542 110.7096 108.9425 109.1709 108.6998 106.5661 111.8523 109.2689 109.9492 109.9022 110.3903 105.2649 111.5781 103.2467 108.1755 112.8126 110.1223 110.6446 123.3961 114.5073 122.0918 109.6139 110.703 110.5336 108.845 111.0588 106.0284 110.3979 103.5651 109.0365 111.6019 111.5219 110.4122 122.5586 122.8223 114.6135 110.8139 102.5281 110.7456 110.6775 111.2954 110.4675 110.8468 110.6977 102.4915 111.3045 110.6784 110.5063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 41 41 21 21 21 16 16 16 22 22 22 19 19 19 45 1 1 1 9 9 9 1 1 1 8 8 8 4 4 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 5 5 15 15 17 17 5 5 5 10 10 10 17 17 17 5 5 10 10 15 15 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 36 36 15 15 15 37 37 37 38 38 38 3 3 18 18 39 39 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 5 5 16 16 16 21 21 21 19 19 19 22 22 22 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 8 9 13 14 35 42 43 44 18 20 39 46 47 48 10 10 15 17 10 15 17 7 23 24 7 23 24 7 8 5 23 24 5 23 24 5 23 24 6 8 6 8 6 8 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 6 7 6 7 6 7 18 33 34 18 33 34 18 33 34 20 36 20 36 20 36 16 29 30 16 29 30 16 29 30 16 31 32 16 31 32 16 31 32 2 14 35 2 14 35 2 14 35 2 13 35 2 13 35 2 13 35 19 37 38 19 37 38 19 37 38 19 40 19 40 3 20 39 3 20 39 3 20 39 17 40 17 40 17 40 -112.979 130.1101 -72.617 165.9544 48.6631 -59.5279 -177.6562 64.4906 77.719 -162.6918 -45.1247 59.2566 -64.7628 177.3806 -178.024 -131.982 -12.4648 112.0697 -17.6086 101.9086 -133.5569 134.8727 11.2052 -104.4055 17.8104 -105.8571 138.5322 0.5894 -179.1596 -10.1424 113.0922 -127.4732 -128.6642 -5.4296 114.005 108.0253 -128.7402 -9.3056 179.2894 -0.9456 -60.6433 119.1218 59.5249 -120.7101 -67.3774 172.6838 56.2854 177.4101 57.4712 -58.9272 57.2438 -62.6951 -179.0935 68.511 -55.1378 -171.3853 -176.5102 59.841 -56.4065 -56.2039 -179.8527 63.8998 -168.961 11.2443 69.1836 -110.611 -56.7038 123.5015 156.2747 34.3551 -80.7068 -87.589 150.4913 35.4294 36.4331 -85.4866 159.4515 -132.5036 48.2729 115.8466 -63.377 -8.0097 172.7667 -54.9219 -176.8116 66.9766 64.8041 -57.0856 -173.2974 -178.6541 59.4562 -56.7556 52.862 -69.6287 173.4978 176.5307 54.04 -62.8335 -67.2329 170.2764 53.4029 -65.304 50.3969 174.554 56.3298 172.0307 -63.8121 172.056 -72.2431 51.914 71.2185 -49.3721 -173.2417 -165.4286 73.9808 -49.8888 -49.5566 -170.1472 65.9832 -58.8762 61.2068 178.3847 62.6791 -177.2379 -60.06 178.3559 -61.5611 55.6168 2.3258 -176.7655 -178.5081 2.4006 166.742 52.1353 -71.8778 45.5316 -69.0752 166.9117 -70.831 174.5622 50.5491 -143.6192 35.5408 -24.8578 154.3023 99.7782 -81.0618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14832 LenP2D= 46784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.18D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00419 0.00455 0.00498 0.00576 0.00630 0.00708 0.00850 0.01009 0.01016 0.01154 0.01198 0.01223 0.01279 0.01301 0.01519 0.01816 0.01825 0.02166 0.03100 0.03151 0.03564 0.03575 0.03781 0.03868 0.04223 0.04358 0.04537 0.04721 0.04746 0.04810 0.04844 0.04922 0.05235 0.05324 0.05436 0.05549 0.05816 0.05946 0.06161 0.06347 0.06763 0.07301 0.07384 0.07523 0.07771 0.08022 0.08060 0.08113 0.08135 0.08194 0.08227 0.08366 0.08466 0.09043 0.09744 0.09845 0.09875 0.10074 0.10524 0.10527 0.10886 0.11545 0.12116 0.12858 0.14066 0.14517 0.14959 0.15516 0.15945 0.15960 0.15998 0.16000 0.16002 0.16008 0.16017 0.16069 0.16295 0.16860 0.17690 0.18114 0.18895 0.19833 0.21088 0.23653 0.24536 0.25019 0.25435 0.26090 0.26670 0.26936 0.27410 0.27680 0.27968 0.28178 0.28271 0.28433 0.28614 0.29275 0.29431 0.30070 0.30931 0.31371 0.31651 0.32116 0.32193 0.32251 0.32351 0.32437 0.32551 0.32595 0.32678 0.32921 0.32935 0.33015 0.33054 0.33123 0.33185 0.33241 0.33440 0.33965 0.33988 0.34336 0.34391 0.34404 0.34421 0.34719 0.34748 0.38007 0.38218 0.40030 0.40776 0.41761 0.42978 0.45737 0.46956 0.56445 0.70067 RFO step: Lambda=-1.42416442D-07. 1 2 3 0.00137184 0.00000112 0.00000000 0.00000093 0.00000053 0.00000053 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 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1.93240 1.90377 1.91211 2.15293 2.11239 2.01774 1.94489 1.84970 1.96382 1.90768 1.89652 1.89991 1.94481 1.95981 1.84941 1.89769 1.90818 1.90275 -1.90764 2.36355 -1.20524 2.95971 0.90634 -0.92355 -2.99705 1.21164 1.20614 -2.95264 -0.90560 0.92546 -1.20828 2.99936 -3.10978 -2.77380 -0.74137 1.43133 -0.74373 1.28870 -2.82178 2.84744 0.76143 -1.32388 0.78715 -1.29887 2.89901 0.03441 -3.10097 -0.46218 1.62459 -2.51710 -2.55252 -0.46574 1.67576 1.58971 -2.60670 -0.46520 -3.13252 0.00316 -1.04256 2.09312 1.08456 -2.06295 -1.18020 3.00126 0.95245 3.12161 1.01989 -1.02892 0.98313 -1.11859 3.11578 1.22113 -0.90798 -2.96020 -3.10353 1.05055 -1.00167 -0.94755 -3.07665 1.15432 -2.70927 0.43732 1.50060 -1.63600 -0.70801 2.43857 2.86244 0.75275 -1.28502 -1.52401 2.64948 0.61172 0.71416 -1.39554 2.84988 -2.35908 0.77771 2.03845 -1.10795 -0.16323 2.97355 -1.00195 3.13934 1.09921 1.08915 -1.05274 -3.09287 -3.13440 1.00689 -1.03324 0.93539 -1.18479 3.04444 3.05920 0.93901 -1.11494 -1.15960 3.00340 0.94945 -1.11574 0.94923 3.06728 1.02016 3.08513 -1.08001 3.04037 -1.17785 0.94021 1.21463 -0.91821 -3.03265 -2.92247 1.22787 -0.88657 -0.90280 -3.03565 1.13310 -1.09636 0.98391 3.05902 0.97986 3.06012 -1.14795 3.04403 -1.15888 0.91622 -0.02492 3.13470 3.12174 -0.00182 2.95544 0.87781 -1.22757 0.85493 -1.22269 2.95511 -1.21516 2.99040 0.88502 -2.49608 0.62838 -0.34094 2.78351 1.75948 -1.39925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000014 0.005566 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.257224e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 19 20 21 21 21 22 22 22 5 41 16 21 19 22 6 45 8 9 10 9 10 11 12 10 15 17 23 24 13 25 26 14 27 28 16 29 30 16 31 32 18 33 34 35 20 36 19 37 38 20 39 40 42 43 44 46 47 48 1.4971 0.9922 1.4785 1.4594 1.4779 1.4612 1.4783 0.9916 1.5293 1.4929 1.3091 1.5615 1.5403 1.5592 1.566 1.5415 1.5624 1.5155 1.1116 1.1011 1.5449 1.1033 1.1076 1.5473 1.1063 1.1029 1.5477 1.1071 1.1092 1.5394 1.1082 1.1056 1.5445 1.107 1.1059 1.1151 1.355 1.0974 1.5432 1.1063 1.1066 1.5132 1.119 1.097 1.1121 1.102 1.11 1.1124 1.1092 1.1019 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 5 16 19 6 1 1 8 4 9 9 9 10 10 11 5 5 5 10 10 15 5 5 5 7 7 23 6 6 7 7 7 7 13 13 25 7 7 7 14 14 27 11 11 11 16 16 29 12 12 12 16 16 31 8 8 8 18 18 33 2 2 2 13 13 14 8 8 20 15 15 15 19 19 37 3 3 3 18 18 20 17 17 19 2 2 2 42 42 43 3 3 3 46 46 47 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 41 21 22 45 8 9 9 10 10 11 12 11 12 12 10 15 17 15 17 17 7 23 24 23 24 24 7 8 8 13 25 26 25 26 26 14 27 28 27 28 28 16 29 30 29 30 30 16 31 32 31 32 32 18 33 34 33 34 34 13 14 35 14 35 35 20 36 36 19 37 38 37 38 38 18 20 39 20 39 39 19 40 40 42 43 44 43 44 44 46 47 48 47 48 48 102.35 113.9887 113.227 101.4122 110.2768 107.6996 106.0637 112.1691 101.6988 111.9806 111.4755 112.0169 110.3416 109.1867 97.7459 113.5744 108.7309 110.5311 114.3508 111.295 103.0555 111.4336 108.9435 111.3713 113.6467 108.3372 131.4981 117.3566 111.1446 111.6329 108.2994 109.8741 109.3383 109.9028 107.6952 112.2788 109.2304 108.3341 109.7519 109.0087 108.1395 111.6873 109.757 110.611 110.347 108.0628 106.2206 112.8004 110.8315 109.355 108.1863 108.5033 106.9698 111.3301 107.2007 110.5399 110.4337 109.838 107.3926 112.3632 105.8162 108.3002 111.0733 109.4212 109.769 124.1341 115.0971 120.7682 109.6679 110.2337 109.4727 108.3315 110.9301 108.1843 113.4811 105.9815 107.9021 110.7244 109.0862 109.556 123.3511 121.0355 115.606 111.432 105.9779 112.5243 109.3013 108.664 108.8537 111.4325 112.29 105.9636 108.7294 109.3289 109.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 41 41 21 21 21 16 16 16 22 22 22 19 19 19 45 1 1 1 9 9 9 1 1 1 8 8 8 4 4 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 5 5 15 15 17 17 5 5 5 10 10 10 17 17 17 5 5 10 10 15 15 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 36 36 15 15 15 37 37 37 38 38 38 3 3 18 18 39 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 5 5 16 16 16 21 21 21 19 19 19 22 22 22 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 8 9 13 14 35 42 43 44 18 20 39 46 47 48 10 10 15 17 10 15 17 7 23 24 7 23 24 7 8 5 23 24 5 23 24 5 23 24 6 8 6 8 6 8 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 6 7 6 7 6 7 18 33 34 18 33 34 18 33 34 20 36 20 36 20 36 16 29 30 16 29 30 16 29 30 16 31 32 16 31 32 16 31 32 2 14 35 2 14 35 2 14 35 2 13 35 2 13 35 2 13 35 19 37 38 19 37 38 19 37 38 19 40 19 40 3 20 39 3 20 39 3 20 39 17 40 17 40 17 -109.4239 135.2641 -69.1215 169.5028 51.8606 -52.9963 -171.7964 69.3456 69.0992 -169.182 -51.8971 53.054 -69.2037 171.8789 -178.1816 -158.8961 -42.439 82.0578 -42.5583 73.8989 -161.6044 163.1076 43.5759 -75.9013 45.044 -74.4877 166.0351 2.0039 -177.6713 -26.4398 93.135 -144.1714 -146.2033 -26.6285 96.0651 91.1372 -149.2881 -26.5944 -179.5167 0.1739 -59.7789 119.9117 62.0911 -118.2183 -67.6013 171.9766 54.5918 178.8782 58.456 -58.9287 56.3492 -64.0729 178.5423 69.9255 -52.0603 -169.6385 -177.8498 60.1644 -57.4137 -54.3223 -176.3081 66.1137 -155.2319 25.029 85.956 -93.783 -40.5684 139.6925 164.0482 43.1692 -73.5836 -87.2621 151.859 35.1061 40.9467 -79.9323 163.3149 -135.2216 44.509 116.7385 -63.5308 -9.3889 170.3418 -57.3957 179.8909 63.0066 62.4162 -60.2973 -177.1816 -179.5723 57.7142 -59.17 53.6097 -67.8697 174.4432 175.2982 53.8189 -63.8683 -66.4353 172.0854 54.3982 -63.9569 54.3616 175.707 58.4191 176.7377 -61.9169 174.1608 -67.5206 53.8248 69.6091 -52.5956 -173.7369 -167.4245 70.3708 -50.7705 -51.7091 -173.9138 64.9449 -62.8197 56.3704 175.259 56.1446 175.3348 -65.7766 174.408 -66.4018 52.4867 -1.4166 179.6204 178.8673 -0.0958 169.3087 50.2754 -70.3631 48.9551 -70.0782 169.2833 -69.6457 171.321 50.6825 -142.9845 36.0302 -19.5146 159.5002 100.8442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.964858 0.000000 5.823979 9.537473 0.000000 5.744630 4.026444 5.855527 0.000000 1.427786 6.006139 5.500711 4.653326 0.000000 4.683167 4.940668 4.633419 1.392428 3.633926 0.000000 3.537002 3.609838 6.457959 2.861879 2.475935 2.564330 0.000000 2.408711 6.070133 4.205249 3.700796 1.524969 2.445544 2.530502 0.000000 2.323864 4.725810 6.667071 4.324852 1.499055 3.709100 1.550925 2.462830 0.000000 3.517432 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AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.194087 0.000000 5.861370 9.751897 0.000000 5.967212 4.098124 6.102272 0.000000 1.497071 5.934735 5.664588 4.567104 0.000000 4.823214 5.071362 4.809182 1.478253 3.516572 0.000000 3.713901 3.667187 6.561398 2.895839 2.391683 2.599687 0.000000 2.483294 6.145538 4.309688 3.758467 1.529278 2.438163 2.542040 0.000000 2.414329 4.810650 6.653500 4.356666 1.492908 3.703973 1.561471 2.414734 0.000000 3.660114 4.787596 5.123463 2.315021 2.313111 1.309073 1.540323 1.541534 2.405444 0.000000 4.823409 3.065141 7.221240 3.064733 3.723247 3.252326 1.559247 3.662895 2.586898 2.569938 0.000000 4.622123 3.017615 7.600021 3.114871 3.230099 3.237930 1.565952 3.632197 2.584721 2.549854 2.547229 0.000000 5.507129 2.514428 8.698162 4.345545 4.563760 4.705429 2.567911 4.910336 3.152136 3.940300 1.544922 2.980543 0.000000 5.373884 2.407566 9.029110 4.361264 4.206712 4.692147 2.585258 4.910373 3.186626 3.936264 2.976818 1.547308 2.545304 0.000000 2.863430 6.869896 3.854868 4.489237 2.586685 3.239508 3.388026 1.562394 3.091917 2.550841 3.974651 4.791855 5.240845 5.907634 0.000000 6.158567 1.478456 9.508271 4.515187 5.061712 5.100730 3.027845 5.560894 3.775699 4.447171 2.559157 2.571031 1.547682 1.539444 6.242984 0.000000 3.146409 7.225371 3.601441 4.345112 2.474637 2.912182 3.795348 1.515478 3.731713 2.568950 5.030092 4.518944 6.300259 5.921449 2.541171 6.768417 0.000000 4.217142 7.775416 2.526484 4.708721 3.923926 3.432283 4.516720 2.565581 4.540910 3.325202 4.965330 5.834351 6.380622 7.093993 1.544537 7.373980 2.854509 0.000000 4.401701 8.835625 1.477934 5.553463 4.298236 4.139743 5.426131 3.037467 5.311534 4.106659 6.177560 6.548158 7.579540 7.903893 2.524155 8.421155 2.525907 1.543166 0.000000 3.968798 8.384889 2.388603 5.144034 3.649292 3.683045 4.971129 2.537186 4.891174 3.622718 6.035466 5.807081 7.392293 7.227067 2.870431 7.983446 1.355017 2.514693 1.513168 0.000000 8.328914 1.459380 10.657555 4.988838 7.140808 6.084430 4.815743 7.261239 5.917909 5.892491 3.829861 4.417652 3.089507 3.749946 7.774907 2.463741 8.419293 8.603755 9.796448 9.504145 0.000000 6.725957 10.656736 1.461210 7.086780 6.694273 5.881702 7.522869 5.360452 7.556517 6.167539 7.974493 8.704442 9.430537 10.069520 4.535011 10.397216 4.892871 3.094226 2.454136 3.723076 11.437564 0.000000 2.551278 5.239178 6.684541 4.857923 2.162695 4.197706 2.222354 2.794609 1.111592 2.951378 2.643776 3.498529 3.141752 3.922617 2.869261 4.148213 4.234390 4.365056 5.315309 5.202233 6.143209 7.396990 0.000000 2.776774 4.796882 7.646651 5.099161 2.123325 4.596861 2.242735 3.373979 1.101104 3.334768 3.179214 2.673984 3.253326 2.808199 4.134126 3.576430 4.523966 5.606415 6.282394 5.743840 5.942863 8.582797 1.793939 0.000000 5.685877 2.744471 7.293859 2.363564 4.461695 3.003617 2.174601 4.136305 3.521147 2.781577 1.103321 2.790669 2.175546 3.343740 4.497412 2.815472 5.340577 5.211227 6.428802 6.280278 3.398066 8.056304 3.683562 4.130013 0.000000 4.695199 4.064410 6.795684 3.567763 3.832741 3.496662 2.198227 3.589676 2.790230 2.811591 1.107585 3.515243 2.185990 3.993113 3.448709 3.516772 5.035166 4.393660 5.745965 5.866582 4.613310 7.380863 2.427271 3.557598 1.785199 0.000000 4.306246 4.006309 7.479034 3.667742 2.945024 3.493357 2.194829 3.529908 2.756094 2.784944 3.506711 1.106290 3.973263 2.185181 4.908295 3.518868 4.123854 5.949906 6.413299 5.461841 5.442995 8.686924 3.830401 2.713592 3.806160 4.358533 0.000000 5.500354 2.728495 7.650808 2.421066 4.038245 2.969008 2.180639 4.090072 3.517573 2.747286 2.810399 1.102918 3.393067 2.173080 5.230810 2.860715 4.828195 6.040423 6.768632 6.031064 4.094310 8.769020 4.349046 3.750898 2.601533 3.817656 1.788867 0.000000 6.413892 2.772397 9.262009 4.854485 5.539822 5.365491 3.525195 5.746868 4.134839 4.746929 2.183778 3.989950 1.107132 3.507067 5.870072 2.193772 7.165909 6.895395 8.210464 8.172644 2.783503 9.874492 3.931100 4.290360 2.512684 2.506721 5.026991 4.228461 0.000000 5.019074 3.445706 8.867553 5.154849 4.327780 5.256417 2.848484 4.935247 2.835972 4.276706 2.196270 3.390991 1.109209 2.827687 5.181299 2.165692 6.369096 6.483984 7.633136 7.466168 4.026397 9.568357 2.644977 2.731992 3.100681 2.530135 4.198205 4.071212 1.772614 0.000000 4.911909 3.360318 9.253679 5.198587 3.979263 5.282752 2.910059 4.983367 2.926977 4.316949 3.441567 2.200438 2.852202 1.108224 5.933655 2.159396 6.021409 7.266231 8.017727 7.340356 4.568305 10.274534 3.621487 2.202572 4.073867 4.291894 2.498832 3.097223 3.853232 2.686148 0.000000 6.236056 2.556082 9.772780 4.835566 5.043372 5.315814 3.533268 5.741583 4.188364 4.722694 3.954859 2.179576 3.490440 1.105636 6.860585 2.161632 6.585941 7.984109 8.707530 7.908994 3.888532 10.883147 4.995143 3.737219 4.125122 5.016333 2.539421 2.464843 4.328830 3.835527 1.779280 0.000000 2.335785 7.611359 4.175458 5.528973 2.679116 4.258870 4.054318 2.165507 3.328817 3.435312 4.710199 5.418835 5.793171 6.412860 1.106988 6.817650 2.923045 2.192001 2.740906 3.130863 8.536181 4.740270 2.975942 4.223894 5.383337 4.151837 5.420255 6.009056 6.448505 5.529648 6.253816 7.384439 0.000000 3.327835 6.296573 4.690653 4.345881 2.963204 3.374263 3.094346 2.208287 2.905449 2.629776 3.266342 4.633837 4.475988 5.573128 1.105892 5.652289 3.481594 2.183556 3.486033 3.925750 7.058342 5.199328 2.403990 3.960037 3.845896 2.535053 4.984138 5.069037 4.976487 4.428071 5.629108 6.593914 1.783338 0.000000 6.808215 2.112957 10.536363 5.622782 5.851290 6.204935 4.018213 6.507516 4.505323 5.493856 3.517772 3.527457 2.187797 2.185074 7.142245 1.115095 7.737166 8.345376 9.401533 8.971050 2.649665 11.400138 4.787212 4.097956 3.840734 4.352069 4.348173 3.883082 2.541935 2.455036 2.435382 2.531818 7.622858 6.511470 0.000000 3.472256 7.183834 4.445415 4.508533 2.672697 3.234598 3.975931 2.216271 3.962718 2.926128 5.380583 4.317168 6.536519 5.714175 3.528938 6.759703 1.097427 3.937619 3.524674 2.135849 8.479327 5.816552 4.689727 4.554302 5.657501 5.591317 3.691025 4.611449 7.484348 6.622642 5.812523 6.227102 3.856471 4.382990 7.702781 0.000000 4.890480 7.306533 2.687235 3.905284 4.274346 2.752004 4.356365 2.783821 4.756952 3.037298 4.694995 5.567789 6.201973 6.894466 2.188960 7.109524 3.045118 1.106339 2.163161 2.825129 8.091768 3.355781 4.704074 5.844186 4.709416 4.226308 5.771257 5.575871 6.666250 6.493702 7.233237 7.720035 3.106940 2.568362 8.140854 4.016809 0.000000 4.841180 8.374647 2.884201 5.478345 4.746469 4.338683 5.252737 3.520211 5.200652 4.220786 5.453780 6.671944 6.804004 7.830594 2.179368 7.950072 3.924920 1.106583 2.196799 3.476150 9.069201 2.897495 4.807268 6.262089 5.717264 4.696674 6.881850 6.892116 7.183494 6.861850 7.973283 8.776253 2.562417 2.467201 8.875608 5.017429 1.792382 0.000000 4.276395 9.542076 2.110229 6.516464 4.553866 5.086636 6.006819 3.560277 5.613115 4.844937 6.768593 7.186416 8.073665 8.451976 2.845944 8.985522 3.126165 2.182361 1.118964 2.162237 10.504747 2.631240 5.498764 6.516475 7.158081 6.256479 7.006526 7.538832 8.710223 7.983020 8.431363 9.299283 2.612423 3.805376 9.903303 4.081200 3.081810 2.472147 0.000000 4.771160 9.206599 2.540902 5.849879 4.507230 4.447575 5.889354 3.534658 5.831545 4.529217 7.022729 6.557878 8.372654 8.006020 3.963123 8.861069 2.138314 3.486369 2.219919 1.097047 10.368713 3.919962 6.221448 6.608704 7.211400 6.917375 6.092939 6.723088 9.180548 8.464233 8.127875 8.597080 4.142732 5.022118 9.853205 2.482029 3.710191 4.367689 2.703993 0.000000 0.992208 7.727939 6.101817 6.454979 1.964970 5.278594 4.319088 2.989371 3.098383 4.192453 5.583040 4.975522 6.236348 5.742436 3.608397 6.710880 3.225223 4.806794 4.701149 4.026746 8.947089 7.061724 3.442262 3.259139 6.397375 5.568473 4.446144 5.849816 7.202311 5.759024 5.236477 6.485233 3.074896 4.217857 7.339168 3.299196 5.468241 5.508106 4.530652 4.639495 0.000000 8.781639 2.133724 11.562519 6.010912 7.687195 7.024847 5.471848 7.982149 6.376587 6.698563 4.516587 5.017041 3.445501 4.040344 8.487378 2.701532 9.188481 9.427667 10.625508 10.320617 1.112150 12.335706 6.560177 6.235610 4.288732 5.265514 5.989435 4.857195 3.070493 4.167846 4.677665 4.094231 9.160577 7.739819 2.402595 9.220501 8.995282 9.869561 11.270387 11.201169 9.387285 0.000000 9.119551 2.056591 11.027517 5.119805 7.847190 6.383074 5.490314 7.850429 6.731488 6.396139 4.591537 4.959847 4.083168 4.444168 8.425164 3.371530 8.895695 9.124348 10.278342 9.947224 1.101996 11.831120 7.031905 6.803831 3.952794 5.389959 5.933161 4.415196 3.804554 5.070213 5.368986 4.391459 9.260241 7.761369 3.608110 8.907183 8.503773 9.620426 11.064328 10.753206 9.700913 1.805955 0.000000 8.212529 2.145485 10.269785 4.888138 7.092464 5.928997 4.758923 7.080424 5.838380 5.752367 3.497357 4.722845 2.873052 4.244411 7.378773 2.842086 8.318938 8.138888 9.434883 9.311865 1.110035 10.930483 5.883104 6.010329 3.038122 4.060836 5.812066 4.444905 2.250631 3.836229 4.994278 4.621095 8.153458 6.562598 3.132947 8.521929 7.630580 8.488976 10.123236 10.231287 8.923263 1.805324 1.799214 0.000000 6.713047 4.843024 6.012292 0.991642 5.341265 1.936153 3.861391 4.372199 5.278226 3.077699 4.005142 4.018355 5.284473 5.272168 5.036973 5.419215 4.708055 4.970382 5.702009 5.318410 5.625005 6.982158 5.764436 6.046547 3.222395 4.414437 4.465694 3.228011 5.713053 6.124080 6.141105 5.648070 6.107202 4.982328 6.513785 4.861442 4.029814 5.721220 6.742965 5.903834 7.156155 6.691233 5.594157 5.513988 0.000000 6.593017 11.200062 2.135543 7.829575 6.809203 6.547740 7.902513 5.629030 7.718288 6.638731 8.395274 9.141880 9.782405 10.449370 4.685238 10.806297 5.189208 3.440938 2.689130 4.005487 12.003194 1.112423 7.479264 8.698850 8.608139 7.743567 9.079821 9.327728 10.247288 9.797586 10.541974 11.305472 4.628917 5.382552 11.762159 6.127861 3.996678 3.109483 2.376686 4.195867 6.897215 12.845925 12.475619 11.486842 7.827142 0.000000 6.853319 10.241256 2.143604 6.772796 6.745167 5.692435 7.283446 5.368698 7.407013 6.002946 7.523553 8.549460 8.967600 9.855563 4.360865 10.022307 5.190664 2.873001 2.825476 4.209573 10.905084 1.109222 7.143062 8.473826 7.560987 6.844055 8.672944 8.579482 9.303309 9.147039 10.105024 10.709558 4.686912 4.808913 11.013662 6.186396 3.010182 2.395542 3.111057 4.622759 7.329096 11.805239 11.298806 10.315994 6.677587 1.805626 0.000000 7.723140 11.436786 2.057867 7.695986 7.636345 6.559408 8.409466 6.269980 8.534506 6.993371 8.866278 9.513802 10.354016 10.925290 5.562981 11.269550 5.658508 4.091474 3.365174 4.426925 12.207633 1.101851 8.429802 9.560425 8.859204 8.313925 9.471717 9.494430 10.785971 10.550690 11.183873 11.690675 5.810364 6.229102 12.298836 6.489392 4.179137 3.939498 3.591240 4.399996 7.999224 13.145031 12.529898 11.710773 7.464861 1.806369 1.800263 0.000000 0.5941386 0.1460565 0.1329339 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= 261 261 261 261 261 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14804 LenP2D= 46556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.19D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.79928891260 -1033.88741116695 -0.088122254353 -1034.15309242563 -0.265681258678 -1034.17099507302 -0.017902647387 -1034.18273795292 -0.011742879899 -1034.18486488297 -0.002126930048 -1034.18504830436 -0.000183421389 -1034.18506873142 -0.000020427066 -1034.18529282771 -0.000224096286 -1034.18529697208 -0.000004144373 -1034.18529580376 0.000001168323 -1034.18529734160 -0.000001537840 -1034.18529735453 -0.000000012930 -1034.18529735489 -0.000000000360 -1034.18529735507 -0.000000000179 -1034.18529735507 -0.000000000005 -1034.18529735509 -0.000000000016 -1034.18529736 17 1.030086422980e+03 -6.419420961986e+03 2.353777359251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. -4.62387502e-01 -2.34032200e-01 8.83235116e-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 8 8 8 8 7 7 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 0.023322017 -0.043811051 0.014672375 0.005478212 0.006246712 -0.010645549 0.002274661 0.003027241 -0.014158183 -0.021992952 0.045520484 -0.008961333 -0.020451463 0.022508421 -0.010394579 0.039374799 -0.011446573 -0.000231305 0.007646435 0.002136167 -0.001957678 0.001248883 0.007753250 -0.006434644 -0.010027327 -0.004606974 -0.007402189 -0.005004264 -0.026546290 0.004105497 -0.002792281 0.014191042 0.002409038 -0.002906333 0.013686861 -0.009230517 -0.002761098 -0.003594274 0.005577231 -0.004728372 -0.009460819 -0.003671998 0.002142502 -0.004668868 0.010752261 0.000344325 -0.005875016 -0.005473807 -0.013056519 -0.001226794 0.002106756 -0.001534588 0.005966757 -0.000265492 -0.005314166 0.006753814 -0.003000063 0.014931114 -0.000668654 0.002163536 0.006202879 0.008722584 -0.007967730 -0.001008498 0.009093870 -0.009516659 0.005968583 0.002076177 -0.000475137 -0.001285743 0.002906036 0.002261010 0.000364542 -0.006366071 0.000766975 0.001091162 -0.002224108 0.001608655 0.000666869 -0.002619353 -0.000202664 0.000020320 -0.007104338 0.002109972 -0.000731334 -0.000872842 0.000929055 -0.000789007 -0.001960538 -0.000345918 0.000300088 -0.001904611 0.001134345 -0.000306669 -0.000576307 0.003518802 -0.001343341 0.003777673 -0.003774887 -0.000855848 0.000075323 -0.000387246 0.000108742 -0.003134395 0.000415284 -0.001476835 -0.000261221 -0.003751426 0.001848830 -0.004876197 -0.002365596 0.001295329 -0.002473318 0.003442524 -0.000130254 -0.002203673 0.002543373 0.001884728 -0.002156142 -0.003505744 -0.005081664 0.006756815 0.010085393 -0.010743644 -0.003706952 0.003031051 -0.005931129 0.005217224 0.004267047 -0.002177336 0.003500775 0.010711715 -0.010820407 -0.015767384 0.004596895 0.008029556 -0.006968056 0.005282627 0.001711386 0.004094647 0.010795692 0.006995115 0.003068946 0.004833234 0.045520484 0.009457581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.21213697663 -1034.21216836877 -0.000031392136 -1034.21216771698 0.000000651787 -1034.21216866646 -0.000000949477 -1034.21216872134 -0.000000054886 -1034.21216873285 -0.000000011511 -1034.21216873464 -0.000000001784 -1034.21216873473 -0.000000000090 -1034.21216873477 -0.000000000041 -1034.21216873 9 1.029195306482e+03 -6.378072749248e+03 2.333502793143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792305 -18.783942 -18.751760 -18.751012 -14.042710 -14.039807 -9.946085 -9.944049 -9.942998 -9.939039 -9.930436 -9.928122 -9.922994 -9.917913 -9.894499 -9.894034 -9.893734 -9.893509 -9.888767 -9.888414 -9.888285 -9.882724 -0.969007 -0.958623 -0.920695 -0.919484 -0.830798 -0.775811 -0.755182 -0.735412 -0.683486 -0.671185 -0.669142 -0.658077 -0.612269 -0.611568 -0.580725 -0.571074 -0.550239 -0.542622 -0.524927 -0.500159 -0.481096 -0.461236 -0.454292 -0.442835 -0.436659 -0.428798 -0.422329 -0.412150 -0.402877 -0.402518 -0.398307 -0.386122 -0.381827 -0.376664 -0.372627 -0.364297 -0.359138 -0.354064 -0.349244 -0.348157 -0.344684 -0.338449 -0.333211 -0.328232 -0.322963 -0.317918 -0.309042 -0.297880 -0.289986 -0.288937 -0.284925 -0.270032 -0.266396 -0.249574 -0.247168 -0.237046 -0.220039 -0.216544 -0.209322 -0.195900 -0.192604 -0.183910 -0.042849 -0.022310 0.010009 0.029490 0.054748 0.063925 0.072672 0.075638 0.083020 0.093001 0.097461 0.102452 0.107353 0.109933 0.111688 0.122690 0.123342 0.130970 0.133435 0.134153 0.138484 0.144628 0.152186 0.156760 0.159053 0.162486 0.167675 0.169641 0.170400 0.178508 0.180840 0.184200 0.188495 0.191903 0.195470 0.196198 0.203439 0.204274 0.210241 0.215405 0.220719 0.228453 0.234663 0.239289 0.244875 0.249257 0.252776 0.271614 0.276015 0.281581 0.285841 0.289390 0.299237 0.300148 0.309852 0.311799 0.323276 0.324279 0.326499 0.331549 0.337106 0.348107 0.351081 0.356190 0.371732 0.380003 0.382446 0.387981 0.395878 0.398013 0.403764 0.415851 0.417159 0.427662 0.441832 0.443751 0.451666 0.460214 0.466696 0.473048 0.482397 0.491183 0.497257 0.503609 0.522016 0.525939 0.533657 0.545883 0.546572 0.559431 0.568040 0.583621 0.595829 0.609841 0.623044 0.628943 0.641968 0.644516 0.656844 0.682960 0.712858 0.713682 0.735783 0.738596 0.754133 0.766845 0.779753 0.796064 0.810386 0.833717 0.846620 0.850715 0.864609 0.868947 0.875506 0.884180 0.895437 0.906780 0.925631 0.936209 0.947915 0.954252 0.962629 0.967722 0.978400 0.990908 1.011010 1.029976 1.035038 1.044479 1.052955 1.065439 1.066508 1.071585 1.075744 1.083985 1.094036 1.107047 1.119142 1.126487 1.150095 1.163832 1.171844 1.183246 1.200241 1.210420 1.219416 1.223301 1.251878 1.256994 1.270594 1.314105 1.329404 1.346954 1.384931 1.428822 1.434427 1.457565 1.489969 1.508696 1.532928 1.605578 1.621174 1.710220 1.756825 1.767235 22.418817 22.478864 22.522665 22.533267 22.566166 22.576050 22.624925 22.629834 22.640294 22.660445 22.675438 22.696382 22.714387 22.721884 22.744199 22.748395 31.541435 31.548698 41.450737 41.480701 41.549955 41.555567 29.118437 29.118812 29.118216 29.118104 22.046827 22.048642 15.957177 15.959683 15.960401 15.951885 15.958844 15.958739 15.957992 15.955606 15.953255 15.956279 15.955825 15.956749 15.956590 15.956431 15.956616 15.956714 2.474880 2.408596 2.461842 2.466723 1.837904 2.223359 1.408739 1.543020 1.579903 1.488911 1.428090 1.725383 1.606587 1.625407 1.620964 1.569641 1.370276 1.380973 1.519418 1.525029 1.615511 1.626119 1.140136 1.211869 1.353620 1.231713 1.432470 1.391887 1.387429 1.302389 1.326409 1.359478 1.449706 1.230364 1.330388 1.410550 1.261016 1.255627 1.432796 1.329806 1.318860 1.447598 1.444423 1.225200 1.421065 1.546208 1.561628 1.380870 1.270993 1.372374 1.418186 1.520939 1.444587 1.982839 1.948638 2.208027 1.509182 2.090058 2.001073 2.183144 2.116942 1.962071 2.003933 1.560756 2.733940 2.522034 1.592709 1.703045 1.644932 1.665285 1.470635 1.456918 1.513022 1.228183 1.337548 1.187909 1.438023 1.277386 1.312067 1.301359 1.436942 1.307178 1.268616 1.237653 1.310571 1.402413 1.340600 1.365930 1.293294 1.465982 1.383423 1.277999 1.354615 1.531275 1.404586 1.384850 1.413624 1.499072 1.572024 1.390114 1.357128 1.345897 1.476711 1.568016 1.379212 1.423614 1.513421 1.538584 1.388370 1.585976 1.434085 1.468999 1.933288 1.594086 1.614168 1.629861 1.717752 1.816390 1.858493 1.657195 1.751044 2.110395 1.743838 1.910495 1.733471 2.070904 1.958543 2.144794 1.963167 1.971581 1.724331 1.822923 1.972776 2.334772 2.245531 1.977598 1.977417 2.090364 2.009075 2.436207 1.948670 2.275370 2.155113 2.119182 1.968522 2.040740 1.948235 2.062942 2.434892 2.283118 2.577697 2.068546 2.074589 2.063249 2.277317 2.180217 2.317449 1.980244 2.205943 2.224485 2.358947 2.366572 2.294769 2.228492 2.177329 2.373885 2.184553 2.360687 2.288702 2.559239 2.183274 2.617425 2.615059 2.763917 2.915096 2.855727 2.975049 2.640803 2.859552 2.637324 2.890246 2.930864 2.932381 2.804311 2.847519 2.710959 2.908452 3.023975 2.844492 2.857874 2.834393 2.896889 2.825631 2.830880 2.694565 2.784293 2.690415 2.749856 2.862705 2.727120 2.793426 2.795057 2.828866 2.732145 2.785259 2.874881 2.883623 2.690672 2.938079 2.797044 2.762788 2.790379 2.791855 2.933435 2.978592 3.026247 2.946861 3.290692 3.038055 3.422653 2.942082 3.343328 4.168372 4.433105 4.539540 4.648272 5.108771 5.143789 57.411412 57.409548 57.395384 57.393333 57.410264 57.406748 57.399296 57.411356 57.405733 57.400202 57.372734 57.394092 57.390992 57.401425 57.394801 57.390642 80.062316 80.066508 105.852062 105.849046 105.846253 105.845042 1.029195306482D+03 PT8029.900S 2018-03-30T15:48:31.000+02:00 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 O O O O N N 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 -0.420041 -0.276426 -0.276975 -0.413001 -0.117737 -0.018028 0.339785 0.166988 -0.556095 -0.033890 -0.497425 -0.493621 -0.476461 -0.472239 -0.518242 -0.007809 -0.185158 -0.469652 -0.022024 -0.261778 -0.509245 -0.514956 0.232300 0.224936 0.257406 0.208032 0.210495 0.268146 0.208248 0.212606 0.196848 0.223577 0.251892 0.213788 0.192563 0.241157 0.257182 0.199301 0.186689 0.237239 0.362314 0.201144 0.232197 0.203198 0.378376 0.197119 0.205754 0.231525 0.00000 -14.03981 -9.94608 -9.94405 -9.94300 -9.93904 -9.93044 -9.92812 -9.92299 -9.91791 -9.89450 -9.89403 -9.89373 -9.89351 -9.88877 -9.88841 -9.88829 -9.88272 -0.96901 -0.95862 -0.92070 -0.91948 -0.83080 -0.77581 -0.75518 -0.73541 -0.68349 -0.67119 -0.66914 -0.65808 -0.61227 -0.61157 -0.58072 -0.57107 -0.55024 -0.54262 -0.52493 -0.50016 -0.48110 -0.46124 -0.45429 -0.44283 -0.43666 -0.42880 -0.42233 -0.41215 -0.40288 -0.40252 -0.39831 -0.38612 -0.38183 -0.37666 -0.37263 -0.36430 -0.35914 -0.35406 -0.34924 -0.34816 -0.34468 -0.33845 -0.33321 -0.32823 -0.32296 -0.31792 -0.30904 -0.29788 -0.28999 -0.28894 -0.28493 -0.27003 -0.26640 -0.24957 -0.24717 -0.23705 -0.22004 -0.21654 -0.20932 -0.19590 -0.19260 -0.18391 -0.04285 -0.02231 0.01001 0.02949 0.05475 0.06392 0.07267 0.07564 0.08302 0.09300 0.09746 0.10245 0.10735 0.10993 0.11169 0.12269 0.12334 0.13097 0.13343 0.13415 0.13848 0.14463 0.15219 0.15676 0.15905 0.16249 0.16768 0.16964 0.17040 0.17851 0.18084 0.18420 0.18849 0.19190 0.19547 0.19620 0.20344 0.20427 0.21024 0.21541 0.22072 0.22845 0.23466 0.23929 0.24487 0.24926 0.25278 0.27161 0.27602 0.28158 0.28584 0.28939 0.29924 0.30015 0.30985 0.31180 0.32328 0.32428 0.32650 0.33155 0.33711 0.34811 0.35108 0.35619 0.37173 0.38000 0.38245 0.38798 0.39588 0.39801 0.40376 0.41585 0.41716 0.42766 0.44183 0.44375 0.45167 0.46021 0.46670 0.47305 0.48240 0.49118 0.49726 0.50361 0.52202 0.52594 0.53366 0.54588 0.54657 0.55943 0.56804 0.58362 0.59583 0.60984 0.62304 0.62894 0.64197 0.64452 0.65684 0.68296 0.71286 0.71368 0.73578 0.73860 0.75413 0.76684 0.77975 0.79606 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0.27844 1.17435 0.81385 0.72143 0.56729 0.85849 0.84684 0.87529 -0.05963 -0.06778 -0.06643 1.17440 0.81372 0.73096 0.60624 0.87473 0.78269 0.89862 -0.06546 -0.04432 -0.01132 1.17432 0.81402 0.72970 0.69042 0.82373 0.90689 0.90387 0.12948 0.17463 0.20657 1.17445 0.81372 0.76351 0.44354 0.90199 0.85992 0.77487 0.04023 0.02865 0.21231 1.17427 0.81412 0.71889 0.68329 0.86584 0.91918 0.88048 0.08866 0.20811 0.14187 1.17427 0.81413 0.71971 0.67109 0.84872 0.94610 0.86915 0.07481 0.21599 0.13703 1.17427 0.81417 0.72100 0.65215 0.86720 0.91161 0.88786 0.06485 0.21658 0.15427 1.17427 0.81414 0.72265 0.64811 0.88073 0.89486 0.89114 0.11145 0.19254 0.14614 1.17426 0.81410 0.71906 0.67627 0.88571 0.91537 0.86468 0.15081 0.17055 0.14262 1.17450 0.81405 0.74193 0.58061 0.91280 0.73509 0.87773 0.13139 -0.01390 0.04151 1.17442 0.81397 0.75261 0.50629 0.90789 0.78586 0.90165 0.01805 0.24691 0.13225 1.17426 0.81416 0.72207 0.64711 0.86000 0.90057 0.90999 0.09153 0.15329 0.19463 1.17446 0.81403 0.74441 0.56880 0.83579 0.80447 0.90521 0.06757 0.05478 0.03968 1.17444 0.81404 0.75542 0.54328 0.93110 0.76696 0.89110 0.06652 0.22287 0.07376 1.17436 0.81434 0.74813 0.66149 0.86152 0.88633 0.88294 0.14749 0.16611 0.16557 1.17436 0.81434 0.74799 0.66279 0.87478 0.93596 0.82070 0.16260 0.19104 0.12812 0.51277 0.27021 0.51850 0.24379 0.50872 0.22475 0.51518 0.29199 0.51372 0.27089 0.50911 0.22133 0.51473 0.27633 0.51364 0.27178 0.51437 0.28799 0.51128 0.26532 0.50734 0.23395 0.51572 0.27677 0.51799 0.29012 0.51354 0.24393 0.50817 0.24206 0.51529 0.28278 0.51249 0.30361 0.51210 0.25897 0.48498 0.15234 0.51231 0.29146 0.51392 0.25300 0.51420 0.28365 0.48559 0.14569 0.51214 0.29457 0.51435 0.27855 0.51411 0.25302 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 O O O O N N 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 -0.434680 -0.284418 -0.281777 -0.433188 -0.142624 -0.045318 0.336291 0.239715 -0.553633 -0.013195 -0.494701 -0.471006 -0.463970 -0.476045 -0.513431 0.004290 -0.239923 -0.467606 -0.009207 -0.239488 -0.508276 -0.512679 0.217017 0.237707 0.266526 0.192826 0.215396 0.269565 0.208944 0.214583 0.197635 0.223402 0.258703 0.207514 0.191886 0.242534 0.249767 0.201926 0.183893 0.228927 0.362687 0.196236 0.233078 0.202144 0.368716 0.193287 0.207099 0.232871 0.00000 -4.77716129e-01 -2.08206436e-01 1.00380155e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2142 -0.5292 2.5514 2.8747 -121.8127 -124.8075 -129.3818 -2.3895 0.5828 6.0790 3.5213 0.5265 -4.0479 -2.3895 0.5828 6.0790 -6.2994 10.7829 -15.1866 -3.2994 -2.4377 75.7966 10.8237 3.1578 -25.2531 13.0655 -7856.3888 -1348.9908 -845.6428 -57.1381 52.3073 -93.0727 -22.0953 -29.9209 -23.8950 -1568.5243 -1526.6422 -390.2524 115.4428 -10.1365 -12.0293 0 -1034.2121687 6.49E-9 2.75E-5 2.6180295,0.391449,-3.0094785,-1.7765346,0.4333152,4.5195678 C01 [X(C16H26N2O4)] -0.4777161 -0.2082064 1.0038015 @ 0.000003548 -0.000027420 0.000053300 0.000001531 -0.000019283 0.000018439 -0.000023757 -0.000037878 0.000017590 0.000086551 -0.000112265 0.000013897 -0.000044722 0.000002645 -0.000052911 -0.000094929 0.000118738 -0.000008212 0.000060289 0.000036898 0.000034377 -0.000028245 0.000083357 -0.000055484 -0.000017773 -0.000036152 0.000033106 0.000012599 -0.000050927 0.000010998 0.000017577 0.000006613 0.000003923 -0.000044337 -0.000046655 -0.000059027 -0.000012902 0.000016988 0.000001277 0.000003896 0.000003388 -0.000011717 -0.000027862 -0.000009761 0.000030227 -0.000008335 -0.000022875 0.000018665 -0.000005307 -0.000021622 0.000029315 0.000032309 0.000028128 0.000021677 0.000016836 0.000033900 -0.000038809 -0.000007465 0.000006197 0.000017984 -0.000018354 0.000017350 0.000000668 0.000026973 0.000026346 0.000017957 0.000003639 0.000009025 -0.000014158 0.000017820 -0.000000233 0.000035228 -0.000001153 -0.000001714 -0.000014220 -0.000005489 0.000001957 0.000000306 0.000009557 -0.000007267 0.000016072 -0.000005989 -0.000009342 0.000014122 0.000012279 0.000009461 0.000000965 0.000005574 -0.000004103 -0.000016210 0.000006692 0.000006015 -0.000003628 0.000010887 -0.000018590 -0.000001362 0.000004930 -0.000006028 -0.000003538 0.000002299 0.000002631 -0.000007703 -0.000013265 0.000023005 -0.000005250 0.000005353 0.000002633 -0.000000830 -0.000003275 -0.000003238 -0.000003833 0.000000005 0.000006515 -0.000018977 0.000000226 0.000002013 0.000014760 -0.000012378 -0.000013183 0.000006669 0.000030477 -0.000022603 -0.000009487 0.000014816 0.000007994 -0.000003701 -0.000007066 -0.000010461 -0.000004119 -0.000002289 -0.000004209 -0.000022778 0.000010232 0.000020594 -0.000023918 -0.000010707 0.000018814 -0.000010166 0.000008844 -0.000001050 -0.000019846 -0.000010138 -0.000004347 -0.000001639 284.1821999999998 AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000283088 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25619.inp" -scrdir="/scratch/" chk=000283088-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283088 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 16 16 16 16 14 14 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 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 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 2 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 (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| 0.000209 0.000045 0.012152 0.004395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.901398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1981.1624983662 272 632 272 84 84 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.194087 0.000000 5.861370 9.751897 0.000000 5.967212 4.098125 6.102272 0.000000 1.497071 5.934735 5.664587 4.567104 0.000000 4.823214 5.071363 4.809182 1.478253 3.516572 0.000000 3.713901 3.667188 6.561398 2.895839 2.391683 2.599687 0.000000 2.483294 6.145538 4.309688 3.758467 1.529277 2.438162 2.542040 0.000000 2.414329 4.810651 6.653500 4.356665 1.492908 3.703973 1.561471 2.414733 0.000000 3.660114 4.787597 5.123462 2.315020 2.313111 1.309073 1.540323 1.541534 2.405444 0.000000 4.823409 3.065142 7.221240 3.064732 3.723247 3.252326 1.559247 3.662895 2.586898 2.569938 0.000000 4.622123 3.017616 7.600021 3.114871 3.230099 3.237929 1.565952 3.632197 2.584722 2.549854 2.547229 0.000000 5.507129 2.514427 8.698162 4.345545 4.563760 4.705430 2.567912 4.910336 3.152136 3.940300 1.544922 2.980543 0.000000 5.373884 2.407567 9.029111 4.361264 4.206713 4.692148 2.585259 4.910373 3.186626 3.936265 2.976819 1.547309 2.545304 0.000000 2.863429 6.869896 3.854868 4.489237 2.586684 3.239507 3.388025 1.562393 3.091916 2.550840 3.974651 4.791854 5.240844 5.907634 0.000000 6.158567 1.478456 9.508272 4.515187 5.061713 5.100731 3.027845 5.560894 3.775700 4.447171 2.559157 2.571032 1.547682 1.539444 6.242984 0.000000 3.146410 7.225371 3.601440 4.345112 2.474638 2.912181 3.795348 1.515478 3.731713 2.568950 5.030093 4.518944 6.300259 5.921450 2.541171 6.768418 0.000000 4.217142 7.775416 2.526485 4.708720 3.923925 3.432283 4.516720 2.565580 4.540909 3.325201 4.965330 5.834350 6.380622 7.093993 1.544537 7.373980 2.854510 0.000000 4.401701 8.835625 1.477933 5.553463 4.298235 4.139743 5.426131 3.037468 5.311533 4.106659 6.177560 6.548158 7.579540 7.903894 2.524156 8.421155 2.525907 1.543167 0.000000 3.968798 8.384889 2.388603 5.144034 3.649292 3.683045 4.971129 2.537186 4.891174 3.622718 6.035466 5.807081 7.392294 7.227068 2.870431 7.983447 1.355017 2.514694 1.513169 0.000000 8.328914 1.459380 10.657555 4.988838 7.140809 6.084431 4.815744 7.261239 5.917909 5.892492 3.829862 4.417652 3.089507 3.749946 7.774906 2.463740 8.419293 8.603755 9.796449 9.504145 0.000000 6.725957 10.656736 1.461211 7.086779 6.694272 5.881701 7.522869 5.360452 7.556516 6.167539 7.974493 8.704442 9.430536 10.069520 4.535012 10.397216 4.892871 3.094226 2.454136 3.723076 11.437564 0.000000 2.551278 5.239179 6.684541 4.857923 2.162695 4.197706 2.222354 2.794609 1.111592 2.951378 2.643777 3.498530 3.141753 3.922618 2.869260 4.148214 4.234390 4.365055 5.315309 5.202233 6.143210 7.396989 0.000000 2.776774 4.796882 7.646651 5.099161 2.123325 4.596861 2.242735 3.373979 1.101105 3.334769 3.179214 2.673984 3.253326 2.808198 4.134126 3.576430 4.523967 5.606415 6.282395 5.743841 5.942863 8.582797 1.793940 0.000000 5.685877 2.744472 7.293859 2.363564 4.461695 3.003617 2.174601 4.136305 3.521147 2.781577 1.103321 2.790669 2.175546 3.343741 4.497412 2.815473 5.340577 5.211227 6.428802 6.280279 3.398066 8.056303 3.683562 4.130014 0.000000 4.695199 4.064410 6.795684 3.567763 3.832741 3.496662 2.198226 3.589676 2.790229 2.811590 1.107585 3.515242 2.185990 3.993113 3.448709 3.516772 5.035166 4.393659 5.745965 5.866582 4.613310 7.380863 2.427271 3.557598 1.785198 0.000000 4.306246 4.006309 7.479033 3.667741 2.945024 3.493356 2.194829 3.529908 2.756094 2.784944 3.506710 1.106289 3.973263 2.185181 4.908295 3.518868 4.123854 5.949906 6.413299 5.461841 5.442995 8.686924 3.830401 2.713592 3.806160 4.358532 0.000000 5.500354 2.728495 7.650808 2.421066 4.038246 2.969009 2.180640 4.090073 3.517574 2.747287 2.810399 1.102917 3.393067 2.173081 5.230810 2.860715 4.828196 6.040423 6.768633 6.031065 4.094309 8.769020 4.349047 3.750898 2.601534 3.817656 1.788867 0.000000 6.413892 2.772397 9.262009 4.854484 5.539822 5.365491 3.525195 5.746867 4.134839 4.746928 2.183778 3.989949 1.107131 3.507066 5.870071 2.193772 7.165909 6.895395 8.210464 8.172644 2.783503 9.874491 3.931100 4.290359 2.512684 2.506720 5.026990 4.228460 0.000000 5.019074 3.445706 8.867553 5.154849 4.327781 5.256417 2.848485 4.935247 2.835972 4.276707 2.196271 3.390992 1.109209 2.827687 5.181299 2.165693 6.369097 6.483984 7.633136 7.466169 4.026397 9.568357 2.644978 2.731993 3.100682 2.530135 4.198205 4.071212 1.772613 0.000000 4.911909 3.360318 9.253679 5.198587 3.979263 5.282752 2.910059 4.983366 2.926977 4.316949 3.441568 2.200439 2.852202 1.108224 5.933654 2.159397 6.021409 7.266230 8.017727 7.340356 4.568305 10.274534 3.621487 2.202572 4.073868 4.291894 2.498832 3.097223 3.853232 2.686148 0.000000 6.236055 2.556082 9.772780 4.835566 5.043373 5.315814 3.533268 5.741583 4.188364 4.722694 3.954860 2.179576 3.490440 1.105636 6.860584 2.161632 6.585940 7.984109 8.707530 7.908994 3.888532 10.883147 4.995144 3.737219 4.125123 5.016333 2.539420 2.464842 4.328829 3.835527 1.779281 0.000000 2.335785 7.611359 4.175458 5.528973 2.679115 4.258869 4.054318 2.165506 3.328816 3.435312 4.710198 5.418835 5.793171 6.412860 1.106988 6.817651 2.923045 2.192001 2.740906 3.130863 8.536181 4.740270 2.975941 4.223894 5.383337 4.151837 5.420255 6.009056 6.448504 5.529648 6.253815 7.384438 0.000000 3.327836 6.296572 4.690652 4.345880 2.963203 3.374262 3.094345 2.208286 2.905449 2.629775 3.266341 4.633836 4.475988 5.573128 1.105892 5.652289 3.481594 2.183555 3.486033 3.925750 7.058341 5.199328 2.403990 3.960038 3.845895 2.535053 4.984137 5.069037 4.976487 4.428071 5.629107 6.593914 1.783338 0.000000 6.808215 2.112957 10.536363 5.622782 5.851290 6.204935 4.018214 6.507516 4.505324 5.493857 3.517773 3.527458 2.187797 2.185074 7.142244 1.115095 7.737167 8.345376 9.401534 8.971051 2.649665 11.400138 4.787213 4.097956 3.840735 4.352069 4.348173 3.883081 2.541935 2.455036 2.435382 2.531818 7.622859 6.511470 0.000000 3.472256 7.183835 4.445414 4.508532 2.672696 3.234597 3.975930 2.216272 3.962718 2.926128 5.380583 4.317168 6.536519 5.714176 3.528938 6.759704 1.097427 3.937619 3.524675 2.135849 8.479327 5.816552 4.689727 4.554303 5.657502 5.591317 3.691025 4.611449 7.484347 6.622642 5.812523 6.227102 3.856471 4.382989 7.702782 0.000000 4.890480 7.306533 2.687236 3.905283 4.274345 2.752004 4.356364 2.783820 4.756951 3.037298 4.694994 5.567788 6.201973 6.894466 2.188960 7.109524 3.045118 1.106339 2.163161 2.825130 8.091768 3.355782 4.704073 5.844186 4.709416 4.226308 5.771256 5.575870 6.666249 6.493702 7.233236 7.720034 3.106940 2.568361 8.140854 4.016809 0.000000 4.841179 8.374647 2.884201 5.478344 4.746468 4.338683 5.252736 3.520210 5.200651 4.220785 5.453779 6.671943 6.804003 7.830594 2.179368 7.950072 3.924920 1.106583 2.196799 3.476150 9.069201 2.897495 4.807267 6.262089 5.717263 4.696674 6.881849 6.892116 7.183494 6.861850 7.973282 8.776253 2.562417 2.467201 8.875608 5.017429 1.792382 0.000000 4.276394 9.542076 2.110229 6.516463 4.553865 5.086635 6.006819 3.560277 5.613114 4.844937 6.768593 7.186415 8.073664 8.451976 2.845944 8.985522 3.126165 2.182361 1.118963 2.162237 10.504747 2.631241 5.498763 6.516475 7.158081 6.256479 7.006526 7.538832 8.710222 7.983020 8.431362 9.299282 2.612422 3.805375 9.903303 4.081199 3.081810 2.472147 0.000000 4.771160 9.206600 2.540901 5.849879 4.507230 4.447574 5.889353 3.534659 5.831545 4.529217 7.022729 6.557877 8.372654 8.006021 3.963122 8.861070 2.138313 3.486369 2.219919 1.097046 10.368713 3.919962 6.221447 6.608704 7.211400 6.917375 6.092939 6.723089 9.180547 8.464234 8.127875 8.597080 4.142732 5.022117 9.853205 2.482029 3.710191 4.367688 2.703993 0.000000 0.992208 7.727939 6.101816 6.454978 1.964970 5.278594 4.319088 2.989371 3.098383 4.192453 5.583040 4.975522 6.236348 5.742436 3.608397 6.710880 3.225223 4.806794 4.701149 4.026747 8.947089 7.061724 3.442262 3.259139 6.397375 5.568473 4.446144 5.849816 7.202310 5.759025 5.236476 6.485233 3.074896 4.217857 7.339169 3.299195 5.468241 5.508105 4.530652 4.639495 0.000000 8.781638 2.133724 11.562519 6.010912 7.687194 7.024847 5.471848 7.982149 6.376586 6.698563 4.516587 5.017041 3.445500 4.040343 8.487378 2.701531 9.188480 9.427666 10.625508 10.320617 1.112150 12.335705 6.560177 6.235609 4.288732 5.265513 5.989434 4.857194 3.070493 4.167846 4.677665 4.094231 9.160576 7.739818 2.402594 9.220501 8.995281 9.869561 11.270386 11.201168 9.387284 0.000000 9.119550 2.056591 11.027517 5.119804 7.847190 6.383074 5.490314 7.850429 6.731488 6.396139 4.591537 4.959846 4.083167 4.444168 8.425163 3.371530 8.895695 9.124347 10.278342 9.947224 1.101996 11.831119 7.031905 6.803830 3.952794 5.389958 5.933161 4.415195 3.804554 5.070212 5.368986 4.391459 9.260241 7.761368 3.608109 8.907182 8.503773 9.620425 11.064327 10.753205 9.700913 1.805955 0.000000 8.212529 2.145485 10.269786 4.888138 7.092464 5.928998 4.758923 7.080424 5.838380 5.752367 3.497357 4.722845 2.873052 4.244411 7.378773 2.842086 8.318938 8.138888 9.434883 9.311865 1.110036 10.930482 5.883104 6.010329 3.038122 4.060836 5.812065 4.444905 2.250632 3.836229 4.994278 4.621096 8.153458 6.562598 3.132947 8.521929 7.630580 8.488976 10.123235 10.231287 8.923263 1.805324 1.799214 0.000000 6.713047 4.843025 6.012292 0.991643 5.341265 1.936153 3.861391 4.372199 5.278226 3.077700 4.005142 4.018355 5.284473 5.272169 5.036973 5.419216 4.708055 4.970382 5.702009 5.318411 5.625006 6.982158 5.764436 6.046547 3.222395 4.414437 4.465694 3.228011 5.713052 6.124080 6.141105 5.648070 6.107202 4.982328 6.513785 4.861443 4.029814 5.721220 6.742965 5.903834 7.156155 6.691233 5.594156 5.513988 0.000000 6.593016 11.200062 2.135542 7.829574 6.809202 6.547740 7.902512 5.629030 7.718287 6.638731 8.395274 9.141879 9.782405 10.449370 4.685239 10.806298 5.189207 3.440938 2.689130 4.005486 12.003194 1.112424 7.479263 8.698850 8.608139 7.743567 9.079821 9.327728 10.247288 9.797586 10.541974 11.305471 4.628917 5.382552 11.762159 6.127861 3.996678 3.109483 2.376686 4.195866 6.897215 12.845924 12.475618 11.486842 7.827142 0.000000 6.853319 10.241256 2.143604 6.772795 6.745167 5.692435 7.283446 5.368698 7.407012 6.002946 7.523553 8.549460 8.967600 9.855563 4.360866 10.022308 5.190664 2.873001 2.825476 4.209573 10.905084 1.109222 7.143061 8.473826 7.560986 6.844055 8.672944 8.579482 9.303308 9.147039 10.105024 10.709557 4.686912 4.808912 11.013662 6.186396 3.010183 2.395543 3.111058 4.622758 7.329096 11.805238 11.298805 10.315994 6.677587 1.805627 0.000000 7.723141 11.436787 2.057868 7.695986 7.636345 6.559408 8.409467 6.269980 8.534507 6.993371 8.866278 9.513802 10.354017 10.925291 5.562983 11.269551 5.658508 4.091475 3.365175 4.426925 12.207634 1.101852 8.429803 9.560426 8.859204 8.313926 9.471718 9.494431 10.785971 10.550691 11.183873 11.690675 5.810365 6.229103 12.298837 6.489392 4.179138 3.939499 3.591241 4.399996 7.999225 13.145031 12.529899 11.710773 7.464861 1.806370 1.800264 0.000000 C16H26N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,13,14,20,18,11,12,17,15,9,16,19,10,7,8,6,5,4,1,2,3/E:(3,4)(7,8)/CRV:5.3,9.3,14.3,17.2/rA:48OOOONN2CCCC3CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s5;s5s7;s6s7s8;s7;s7;s11;s12;s8;s2s13s14;s8;s15;s3s18;s17s19;s2;s3;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s1;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5941386 0.1460565 0.1329339 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= 17020 NPrTT= 85618 LenC2= 14804 LenP2D= 46556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.19D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.84379656135 -1033.91170117490 -0.067904613547 -1034.16272339096 -0.251022216061 -1034.18861332498 -0.025889934025 -1034.21049138022 -0.021878055242 -1034.21213689136 -0.001645511133 -1034.21222754019 -0.000090648833 -1034.21224743406 -0.000019893866 -1034.21225135636 -0.000003922301 -1034.21217658881 0.000074767549 -1034.21218035682 -0.000003768014 -1034.21217901688 0.000001339940 -1034.21218069415 -0.000001677266 -1034.21218074984 -0.000000055687 -1034.21218075081 -0.000000000973 -1034.21218075103 -0.000000000216 -1034.21218075102 0.000000000003 -1034.21218075 17 1.029195218887e+03 -6.378072731856e+03 2.333502833852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 760000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.46D+02 7.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 7.06D+01 2.95D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.82D-01 7.15D-02. 144 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 8.77D-05 6.52D-04. 77 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 6.35D-09 8.21D-06. 3 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.54D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.60D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 658 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.539 1.358 186.643 -0.810 2.615 158.554 352.897 1.205 344.142 -4.323 24.140 280.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8151.900S 2018-03-30T16:23:05.000+02:00 -18.79231 -18.78394 -18.75176 -18.75101 -14.04271 -14.03980 -9.94608 -9.94405 -9.94301 -9.93904 -9.93044 -9.92812 -9.92300 -9.91791 -9.89450 -9.89403 -9.89373 -9.89351 -9.88877 -9.88841 -9.88829 -9.88273 -0.96901 -0.95862 -0.92070 -0.91948 -0.83080 -0.77581 -0.75518 -0.73541 -0.68349 -0.67118 -0.66914 -0.65808 -0.61227 -0.61157 -0.58072 -0.57107 -0.55024 -0.54262 -0.52493 -0.50016 -0.48110 -0.46124 -0.45429 -0.44284 -0.43666 -0.42880 -0.42233 -0.41215 -0.40288 -0.40252 -0.39831 -0.38612 -0.38183 -0.37667 -0.37263 -0.36430 -0.35914 -0.35406 -0.34924 -0.34815 -0.34468 -0.33845 -0.33321 -0.32823 -0.32296 -0.31792 -0.30904 -0.29788 -0.28999 -0.28894 -0.28492 -0.27003 -0.26640 -0.24957 -0.24717 -0.23705 -0.22004 -0.21654 -0.20932 -0.19590 -0.19260 -0.18391 -0.04285 -0.02231 0.01001 0.02949 0.05475 0.06393 0.07267 0.07564 0.08302 0.09300 0.09746 0.10245 0.10735 0.10993 0.11169 0.12269 0.12334 0.13097 0.13344 0.13415 0.13848 0.14463 0.15219 0.15676 0.15905 0.16249 0.16768 0.16964 0.17040 0.17851 0.18084 0.18420 0.18850 0.19191 0.19547 0.19620 0.20343 0.20428 0.21024 0.21540 0.22072 0.22845 0.23466 0.23929 0.24488 0.24926 0.25278 0.27162 0.27601 0.28158 0.28584 0.28939 0.29924 0.30015 0.30985 0.31180 0.32327 0.32427 0.32650 0.33155 0.33710 0.34811 0.35108 0.35619 0.37173 0.38000 0.38244 0.38798 0.39587 0.39801 0.40376 0.41585 0.41716 0.42765 0.44183 0.44375 0.45166 0.46021 0.46670 0.47305 0.48240 0.49118 0.49724 0.50361 0.52201 0.52594 0.53365 0.54587 0.54657 0.55942 0.56803 0.58361 0.59581 0.60984 0.62304 0.62892 0.64197 0.64451 0.65685 0.68296 0.71285 0.71368 0.73578 0.73860 0.75414 0.76685 0.77976 0.79606 0.81039 0.83372 0.84661 0.85071 0.86461 0.86895 0.87550 0.88417 0.89543 0.90676 0.92563 0.93622 0.94792 0.95425 0.96263 0.96773 0.97840 0.99091 1.01101 1.02997 1.03504 1.04448 1.05295 1.06545 1.06651 1.07159 1.07574 1.08399 1.09404 1.10705 1.11914 1.12648 1.15010 1.16383 1.17184 1.18325 1.20025 1.21042 1.21942 1.22330 1.25188 1.25699 1.27060 1.31411 1.32941 1.34696 1.38492 1.42883 1.43442 1.45755 1.48997 1.50869 1.53292 1.60557 1.62117 1.71022 1.75683 1.76722 22.41882 22.47886 22.52267 22.53327 22.56616 22.57605 22.62492 22.62983 22.64030 22.66044 22.67544 22.69638 22.71438 22.72189 22.74420 22.74839 31.54143 31.54871 41.45074 41.48070 41.54995 41.55557 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 O O O O N N 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 -0.434691 -0.284367 -0.281800 -0.433180 -0.142641 -0.045273 0.336019 0.239916 -0.553596 -0.013376 -0.494736 -0.470803 -0.463734 -0.476003 -0.513395 0.003984 -0.239936 -0.467615 -0.009120 -0.239510 -0.508266 -0.512678 0.217019 0.237716 0.266552 0.192834 0.215380 0.269535 0.208932 0.214554 0.197631 0.223400 0.258661 0.207499 0.191937 0.242554 0.249762 0.201917 0.183856 0.228935 0.362692 0.196238 0.233074 0.202149 0.368716 0.193285 0.207096 0.232874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.071999 -0.284367 -0.281800 -0.064465 -0.142641 -0.045273 0.336019 0.239916 -0.098860 -0.013376 -0.035350 0.014112 -0.040248 -0.054971 -0.047235 0.195921 0.002618 -0.015935 0.174737 -0.010575 0.123194 0.120577 0.00000 4.68767183e-01 1.81755680e-01 1.01312153e+00 2.49538545e+02 1.35848968e+00 1.86642579e+02 -8.10051047e-01 2.61467386e+00 1.58553691e+02 -6.4004 -0.0011 -0.0007 -0.0006 5.9888 13.7815 28.7723 34.7573 51.3339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5159 34.2452 51.2819 78.7186 86.1621 96.0284 122.4728 131.5131 143.7425 162.2725 178.9735 189.3554 191.6430 206.1742 224.8618 237.4135 249.6555 264.8120 282.8322 302.7775 317.7206 338.8924 346.8421 355.0920 372.7324 379.6786 394.4368 422.6455 429.2451 440.3150 463.1236 485.1350 500.3263 510.0732 542.8892 554.1511 625.6078 640.3122 658.2577 661.8569 706.7738 746.6969 773.8645 775.3289 809.1969 836.5986 845.0655 865.7764 883.3795 900.9277 905.0898 930.3089 948.1245 953.4107 971.2469 977.6082 980.1936 987.8161 994.1718 1015.6870 1035.6214 1051.4379 1055.5147 1065.7637 1079.6388 1084.5136 1098.4414 1112.4743 1114.2652 1124.2564 1132.1356 1138.0425 1150.9927 1157.2258 1169.0234 1173.8270 1180.4931 1201.4986 1219.7387 1233.7552 1245.4022 1255.9315 1267.9160 1283.0572 1290.4591 1303.2592 1315.7106 1319.6838 1322.0839 1322.3898 1330.3873 1334.8096 1342.8011 1346.9969 1356.0832 1361.2236 1380.6201 1431.6094 1434.4470 1452.9805 1457.2465 1459.4238 1461.6923 1469.1752 1469.8354 1471.3021 1473.9322 1478.0671 1482.5157 1494.4334 1616.4233 1675.9406 2874.5839 2914.8569 2923.7617 2925.2662 2948.4155 2978.4916 2988.3227 2988.6338 2994.2779 2995.9583 2998.6319 3006.3626 3008.5881 3030.8883 3048.0325 3049.2537 3059.5910 3073.2275 3076.6963 3085.8796 3094.7061 3096.3277 3113.4137 3144.3443 3553.8026 3560.7594 4.4427 5.1311 3.8134 3.0839 2.7324 2.9569 4.2397 3.3284 3.2308 2.9609 2.8037 2.4038 2.6271 2.4974 2.0427 2.5464 3.0274 2.3199 1.9026 1.7929 1.9997 3.1436 3.1219 2.5702 3.2881 3.1608 2.4822 2.1346 1.5506 2.4124 3.2487 3.1757 3.5744 4.1326 3.9832 4.0275 4.3196 3.3115 3.4899 4.8297 3.0284 1.7152 2.2012 1.9804 3.1896 2.3908 3.7012 3.3685 5.3311 2.7284 3.1875 2.7078 2.3552 2.1281 2.0618 1.4079 3.0598 2.0147 1.9902 3.6589 5.0549 5.1946 2.2403 2.3862 2.2187 1.4841 2.0824 1.3479 1.3527 1.5695 2.5320 2.5828 1.4011 1.3936 1.2014 1.9269 1.3730 1.7079 1.2923 1.6665 1.3082 1.5502 1.3007 1.4933 1.3300 1.3115 1.3359 1.3379 1.4482 1.4094 1.5644 1.4808 1.6140 1.3915 1.3441 1.4943 1.6692 1.1320 1.1351 1.0717 1.0613 1.0753 1.0808 1.0858 1.0853 1.0693 1.0810 1.0539 1.0634 1.0856 8.5649 8.0420 1.0809 1.0806 1.0369 1.0362 1.0688 1.0621 1.0596 1.0634 1.0662 1.0629 1.1006 1.0965 1.0641 1.0982 1.1021 1.0982 1.1025 1.0933 1.0965 1.0997 1.0969 1.0974 1.0846 1.0988 1.0679 1.0676 0.0021 0.0035 0.0059 0.0113 0.0120 0.0161 0.0375 0.0339 0.0393 0.0459 0.0529 0.0508 0.0568 0.0625 0.0609 0.0846 0.1112 0.0959 0.0897 0.0968 0.1189 0.2127 0.2213 0.1909 0.2691 0.2685 0.2275 0.2247 0.1683 0.2756 0.4105 0.4404 0.5272 0.6335 0.6917 0.7287 0.9961 0.7999 0.8910 1.2465 0.8913 0.5635 0.7767 0.7014 1.2306 0.9859 1.5573 1.4876 2.4511 1.3048 1.5384 1.3808 1.2474 1.1397 1.1460 0.7928 1.7321 1.1583 1.1590 2.2239 3.1942 3.3835 1.4705 1.5969 1.5237 1.0284 1.4804 0.9829 0.9895 1.1688 1.9121 1.9709 1.0936 1.0995 0.9673 1.5643 1.1273 1.4526 1.1328 1.4946 1.1955 1.4407 1.2320 1.4484 1.3050 1.3124 1.3626 1.3729 1.4914 1.4521 1.6313 1.5545 1.7146 1.4876 1.4564 1.6313 1.8746 1.3669 1.3761 1.3330 1.3278 1.3494 1.3605 1.3808 1.3815 1.3638 1.3836 1.3565 1.3771 1.4284 13.1850 13.3086 5.2626 5.4092 5.2226 5.2242 5.4744 5.5515 5.5748 5.5964 5.6322 5.6212 5.8308 5.8392 5.6750 5.9440 6.0326 6.0162 6.0807 6.0838 6.1152 6.1702 6.1896 6.1990 6.1941 6.4006 7.9460 7.9751 0.1932 0.0828 0.2114 1.5527 4.5805 3.8844 0.7383 1.2073 1.9576 0.1375 1.6480 0.2935 1.5426 0.3856 5.6947 1.4576 7.2352 15.0551 71.7151 40.7226 11.3273 3.8678 12.6482 9.1821 0.8313 1.3527 6.8947 17.4956 55.7658 20.1485 20.3581 7.5532 2.4335 11.2908 4.7333 0.6840 3.9693 2.7666 0.9220 0.3818 3.2550 3.5953 38.2266 33.8289 4.0066 66.7590 79.9759 1.7365 9.7624 2.4420 9.7691 1.6000 5.7747 16.5116 5.7707 4.3918 30.5882 10.1570 13.9323 7.9373 83.1774 139.7884 22.3064 9.0377 4.7317 0.3765 9.2731 2.5905 2.7345 7.3368 6.6398 14.1718 17.1281 14.9900 5.2062 5.6967 12.0455 3.0063 2.1084 2.0701 3.1268 13.5893 30.0286 42.8409 14.6082 6.9791 2.6340 1.2079 10.8711 7.5571 12.9928 18.2562 8.4193 0.2035 9.4999 2.0180 21.7708 3.3492 3.9487 4.4413 10.7335 17.1471 12.9149 3.0048 9.4869 17.0577 6.2009 15.7326 4.3598 2.8683 1.9117 1.7422 56.3189 58.2476 109.8609 84.3211 35.0348 28.1851 43.0031 46.7519 32.3822 43.0324 69.7084 74.6693 22.6155 45.8886 22.9620 33.6718 33.2275 23.3621 19.0723 14.4832 28.7983 36.3856 2.2974 20.7352 24.7802 37.0749 8 8 8 8 7 7 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 -0.02 -0.07 0.04 0.07 0.08 -0.06 -0.11 0.11 -0.04 0.04 -0.07 0.10 0.00 -0.07 0.05 0.03 -0.08 0.08 0.01 -0.04 0.04 0.01 -0.07 0.03 -0.01 -0.06 0.06 0.02 -0.07 0.06 0.07 -0.03 0.01 -0.03 -0.01 0.01 0.06 0.01 -0.02 -0.04 0.04 -0.02 -0.03 -0.07 0.01 0.02 0.06 -0.04 0.04 -0.07 -0.01 -0.08 -0.02 -0.02 -0.04 0.04 -0.04 0.02 -0.01 -0.04 0.15 0.13 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