Gaussian 09 GINC-KIMIK2034 CBGUSER 000206630 EM64L-G09RevD.01 14-Nov-2017 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 270.22009999999983 0 1 AuxInfo=1/0/N:13,9,18,19,7,22,21,15,20,17,16,12,5,8,10,4,14,11,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,22.1/rA:49O1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s5;s4;s1s3;s6;s6;s7;s11;s12;s11;s14s15;s2;s2;s14;s16;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26832.inp" -scrdir="/scratch/" chk=000206630.chk nprocshared=4 mem=7GB #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 000206630 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 10 8 18 19 4 5 6 10 7 9 23 8 24 25 11 12 13 26 27 28 29 30 31 32 33 14 16 15 34 35 36 37 17 20 17 38 21 39 40 41 42 43 44 45 46 22 47 22 48 49 1.2088 1.5007 1.493 1.4938 1.5711 1.5467 1.5269 1.544 1.5448 1.5306 1.1234 1.5392 1.1122 1.109 1.4462 1.3806 1.5261 1.1122 1.1071 1.1096 1.1149 1.0947 1.097 1.0978 1.1043 1.4225 1.4322 1.4229 1.0901 1.0967 1.0961 1.0962 1.4305 1.4326 1.3687 1.0896 1.3717 1.0975 1.0884 1.1026 1.0993 1.1014 1.0998 1.1019 1.1013 1.371 1.0893 1.4236 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 8 8 24 3 3 11 4 4 4 13 13 26 2 2 2 5 5 28 4 4 4 30 30 31 1 1 3 6 6 14 6 6 15 7 7 7 35 35 36 11 11 17 12 12 17 11 11 21 14 14 15 2 2 2 41 41 42 2 2 2 44 44 45 14 14 22 16 16 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 18 19 19 5 6 10 6 10 10 7 9 23 9 23 23 8 24 25 24 25 25 11 12 12 13 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 3 33 33 14 16 16 15 34 34 35 36 37 36 37 37 17 20 20 17 38 38 21 39 39 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 47 22 48 48 21 49 49 110.914 110.898 110.2707 109.6234 111.8108 105.183 110.0149 110.2525 109.8605 111.2003 111.8348 106.988 111.019 107.6725 107.895 113.6563 109.3254 109.9338 108.4922 109.8335 105.247 122.1063 119.2613 118.619 112.1233 109.8231 110.4848 109.1314 109.4921 105.5687 107.5245 113.0332 110.3274 111.0003 108.6087 106.2918 112.6905 110.7794 111.5835 107.0626 107.4216 107.0138 124.203 121.2614 114.522 119.0636 123.7047 117.2276 121.9104 122.0917 115.9943 110.9574 111.7763 111.7896 107.251 107.3325 107.4935 120.1884 120.0846 119.7252 120.3626 118.5183 121.1191 121.8758 118.5 119.624 119.811 118.9493 121.2382 108.7686 115.0221 108.9917 108.4361 107.0131 108.3207 114.8915 109.2854 108.7269 107.9886 108.3715 107.3198 120.743 118.4423 120.8145 120.3344 120.8192 118.8463 119.7256 121.2109 119.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 4 4 5 5 6 6 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 4 4 4 26 26 26 27 27 27 6 6 16 16 6 6 14 14 6 6 34 34 11 11 20 20 11 11 17 17 12 12 38 38 11 11 39 39 14 14 47 47 16 16 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 5 28 29 5 28 29 41 42 43 41 42 43 44 45 46 44 45 46 7 9 23 7 9 23 7 9 23 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 1 33 1 33 1 33 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 2 28 29 2 28 29 2 28 29 14 16 14 16 15 34 15 34 35 36 37 35 36 37 35 36 37 17 20 17 20 21 39 21 39 17 38 17 38 15 40 15 40 22 47 22 47 14 40 14 40 22 48 22 48 21 49 21 49 20 49 20 49 -146.4955 90.6421 -28.2118 90.622 -32.2404 -151.0943 61.194 -60.624 177.5384 -175.5616 62.6204 -59.2172 66.4118 -55.1255 -171.9755 -56.8419 -178.3792 64.7708 66.1667 -169.0927 -51.1538 -171.5524 -46.8118 71.1271 -52.3588 72.3817 -169.6793 179.6865 -58.9427 56.1211 56.3413 177.7121 -67.2241 -64.9773 56.3934 171.4572 -57.1063 124.2466 64.9503 -113.6968 -173.4969 7.856 125.3781 -53.2878 7.2761 -171.3898 -114.1344 67.1997 -158.3237 -36.816 79.2385 76.478 -162.0143 -45.9598 -41.4204 80.0873 -163.8582 -60.7434 179.3351 60.2134 64.0979 -55.8236 -174.9453 -178.1389 61.9397 -57.1821 -169.3154 -45.2102 71.2974 68.8499 -167.0449 -50.5373 -45.6953 78.4098 -165.0826 179.0148 -1.7385 -2.3297 176.917 -179.1055 1.6134 2.1999 -177.0811 -179.0623 61.2692 -59.2817 59.0339 -60.6345 178.8145 -56.0625 -175.7309 63.7181 0.8975 -179.5829 -178.3977 1.1218 179.9585 -0.2099 -0.782 179.0496 -0.5685 179.4062 178.7539 -1.2715 0.7404 -179.7103 -178.7809 0.7684 -0.7142 179.4526 178.8075 -1.0256 -0.9384 179.5229 179.0876 -0.4511 0.003 179.9269 -179.8267 0.0971 -0.0905 -179.9462 179.7387 -0.117 0.4486 -179.6926 -179.4768 0.382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15863 LenP2D= 50185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00232 0.00239 0.00320 0.00388 0.00416 0.00460 0.00521 0.00571 0.00838 0.01088 0.01438 0.01676 0.01706 0.01838 0.01928 0.01943 0.01967 0.01999 0.02053 0.02108 0.02120 0.02134 0.02181 0.02263 0.02287 0.03008 0.03256 0.03462 0.03550 0.04536 0.04615 0.04776 0.04785 0.04935 0.05169 0.05358 0.05417 0.05437 0.05576 0.05587 0.05781 0.06007 0.06824 0.06865 0.07211 0.07286 0.08256 0.08425 0.08950 0.09112 0.12257 0.12422 0.12679 0.15257 0.15616 0.15697 0.15920 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16015 0.16019 0.16058 0.16077 0.16097 0.16182 0.16329 0.17291 0.17661 0.17914 0.19047 0.20476 0.21758 0.21932 0.22057 0.22482 0.22679 0.23452 0.24161 0.24459 0.24905 0.25329 0.26095 0.27757 0.28202 0.28577 0.29299 0.29780 0.30153 0.30987 0.31022 0.32280 0.32374 0.32375 0.32540 0.32611 0.32886 0.32914 0.33196 0.33342 0.33384 0.33402 0.33521 0.33582 0.33612 0.33732 0.33772 0.33913 0.34042 0.34096 0.34106 0.34111 0.34195 0.34331 0.34752 0.34869 0.34906 0.34948 0.34984 0.35050 0.35605 0.37545 0.38662 0.39873 0.40417 0.41291 0.42551 0.47751 0.48511 0.48641 0.50068 0.56406 0.89573 RFO step: Lambda=-8.94386156D-08. 1 2 3 0.00133219 0.00000109 0.00000000 0.00000083 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 2.36855 2.80794 2.79076 2.79072 3.05120 2.95525 2.93724 2.90980 2.95202 2.92434 2.09228 2.92184 2.08622 2.08749 2.75211 2.65747 2.91905 2.08979 2.09532 2.11333 2.08604 2.09020 2.08784 2.08320 2.11602 2.75259 2.71927 2.69560 2.07018 2.08855 2.09139 2.08831 2.70707 2.71184 2.62877 2.06967 2.63926 2.06022 2.07174 2.08650 2.11790 2.08924 2.11797 2.08570 2.08835 2.63419 2.07253 2.69853 2.07053 2.06975 1.96452 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0.00112 0.00070 0.00046 0.00050 0.00026 0.00039 0.00015 -0.00061 -0.00007 -0.00046 0.00008 -0.00029 0.00025 0.00138 0.00131 0.00133 0.00137 0.00130 0.00132 0.00128 0.00121 0.00123 0.00088 0.00095 0.00084 0.00094 0.00102 0.00091 0.00087 0.00095 0.00084 0.00054 0.00045 0.00066 0.00060 0.00051 0.00073 0.00070 0.00062 0.00083 -0.00002 0.00002 0.00022 0.00026 0.00004 0.00002 -0.00018 -0.00020 0.00158 0.00154 0.00160 0.00153 0.00150 0.00155 0.00157 0.00154 0.00159 -0.00012 -0.00003 -0.00016 -0.00007 0.00007 0.00008 0.00010 0.00012 0.00003 0.00005 0.00005 0.00006 -0.00003 0.00026 -0.00012 0.00017 0.00001 -0.00001 0.00010 0.00008 0.00008 -0.00022 0.00006 -0.00023 -0.00008 -0.00006 -0.00010 -0.00008 0.00001 -0.00007 0.00003 -0.00005 0.00002 0.00011 0.00000 0.00009 2.36865 2.80815 2.79096 2.79090 3.05103 2.95526 2.93729 2.90965 2.95213 2.92442 2.09232 2.92171 2.08623 2.08748 2.75204 2.65753 2.91910 2.08978 2.09531 2.11329 2.08605 2.09020 2.08783 2.08319 2.11603 2.75260 2.71928 2.69559 2.07020 2.08854 2.09139 2.08832 2.70705 2.71188 2.62883 2.06967 2.63928 2.06021 2.07174 2.08649 2.11786 2.08923 2.11792 2.08569 2.08834 2.63420 2.07254 2.69857 2.07054 2.06975 1.96432 1.97275 1.94533 1.91982 1.98423 1.78273 1.93928 1.92954 1.90231 1.95990 1.97645 1.85322 1.93399 1.84658 1.88548 2.01357 1.91000 1.89460 1.86753 1.90516 1.86775 2.16149 2.06645 2.05383 1.97034 1.92266 1.91505 1.89385 1.90605 1.85198 1.94092 1.94278 1.88557 1.92599 1.89073 1.87543 1.94867 1.92318 1.95538 1.87386 1.88198 1.87738 2.19554 2.09182 1.99343 2.07873 2.16848 2.03591 2.14733 2.09204 2.04359 1.93268 1.93517 1.95682 1.87940 1.87545 1.88123 2.09884 2.09539 2.08894 2.09288 2.08388 2.10640 2.13078 2.09142 2.06099 2.09411 2.07751 2.11150 1.91431 1.98212 1.91234 1.88639 1.88593 1.88012 1.97197 1.92946 1.91306 1.87934 1.88716 1.88004 2.11709 2.06447 2.10162 2.10629 2.08803 2.08887 2.08079 2.10592 2.09646 -2.69531 1.43255 -0.62259 1.36491 -0.79041 -2.84556 0.98447 -1.12811 3.05195 -3.06127 1.10933 -0.99379 1.12921 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Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.007773 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835565e-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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 10 8 18 19 4 5 6 10 7 9 23 8 24 25 11 12 13 26 27 28 29 30 31 32 33 14 16 15 34 35 36 37 17 20 17 38 21 39 40 41 42 43 44 45 46 22 47 22 48 49 1.2534 1.4859 1.4768 1.4768 1.6146 1.5639 1.5543 1.5398 1.5621 1.5475 1.1072 1.5462 1.104 1.1047 1.4564 1.4063 1.5447 1.1059 1.1088 1.1183 1.1039 1.1061 1.1048 1.1024 1.1198 1.4566 1.439 1.4265 1.0955 1.1052 1.1067 1.1051 1.4325 1.435 1.3911 1.0952 1.3966 1.0902 1.0963 1.1041 1.1207 1.1056 1.1208 1.1037 1.1051 1.394 1.0967 1.428 1.0957 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 18 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 8 8 24 3 3 11 4 4 4 13 13 26 2 2 2 5 5 28 4 4 4 30 30 31 1 1 3 6 6 14 6 6 15 7 7 7 35 35 36 11 11 17 12 12 17 11 11 21 14 14 15 2 2 2 41 41 42 2 2 2 44 44 45 14 14 22 16 16 22 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 18 19 19 5 6 10 6 10 10 7 9 23 9 23 23 8 24 25 24 25 25 11 12 12 13 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 3 33 33 14 16 16 15 34 34 35 36 37 36 37 37 17 20 20 17 38 38 21 39 39 15 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 47 22 48 48 21 49 49 112.5588 113.0374 111.4701 110.0109 113.6749 102.1307 111.1178 110.553 109.0015 112.2892 113.2434 106.1854 110.8122 105.8077 108.0214 115.3549 109.4474 108.5546 106.9973 109.1551 107.022 123.8479 118.3961 117.6741 112.8992 110.1527 109.7242 108.5138 109.2027 106.1133 111.2182 111.3166 108.0388 110.3406 108.3243 107.4522 111.658 110.1869 112.0298 107.3656 107.8295 107.565 125.795 119.856 114.214 119.1008 124.248 116.6477 123.0352 119.8664 117.0853 110.7332 110.8779 112.1192 107.6807 107.4546 107.7877 120.2558 120.0578 119.6853 119.9128 119.4002 120.6863 122.0855 119.8302 118.084 119.9833 119.0354 120.9774 109.6825 113.5716 109.5715 108.0785 108.0552 107.72 112.9884 110.5493 109.6119 107.68 108.1233 107.7156 121.3003 118.2858 120.4135 120.6816 119.6363 119.682 119.2199 120.6608 120.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 4 4 5 5 6 6 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 4 4 4 26 26 26 27 27 27 6 6 16 16 6 6 14 14 6 6 34 34 11 11 20 20 11 11 17 17 12 12 38 38 11 11 39 39 14 14 47 47 16 16 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 5 28 29 5 28 29 41 42 43 41 42 43 44 45 46 44 45 46 7 9 23 7 9 23 7 9 23 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 1 33 1 33 1 33 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 2 28 29 2 28 29 2 28 29 14 16 14 16 15 34 15 34 35 36 37 35 36 37 35 36 37 17 20 17 20 21 39 21 39 17 38 17 38 15 40 15 40 22 47 22 47 14 40 14 40 22 48 22 48 21 49 21 49 20 49 20 -154.3912 82.1209 -35.632 78.2112 -45.2767 -163.0296 56.3975 -64.6432 174.856 -175.3784 63.5809 -56.9199 64.6849 -56.0688 -174.6599 -63.2827 175.9637 57.3725 71.5846 -161.9759 -43.5998 -163.081 -36.6416 81.7345 -45.831 80.6084 -161.0155 -179.2041 -58.5152 57.9713 54.0141 174.7029 -68.8105 -67.1554 53.5335 170.02 -57.2831 126.0903 67.459 -109.1676 -170.4655 12.9079 112.6482 -63.0935 -4.378 179.8803 -126.7942 57.4641 -157.7489 -36.2693 80.1951 74.5104 -164.0099 -47.5456 -42.3354 79.1443 -164.3914 -60.5312 -179.7508 60.5376 66.6872 -52.5324 -172.2439 -177.8376 62.9428 -56.7687 -174.7244 -50.6812 66.6878 63.2626 -172.6942 -55.3253 -52.2197 71.8236 -170.8075 -178.6982 0.5887 -2.049 177.2378 178.891 0.2499 2.0543 -176.5868 179.3324 59.864 -60.6641 56.9304 -62.538 176.9339 -58.319 -177.7874 61.6845 0.6821 -179.6975 -178.6584 0.962 179.9618 -0.2475 -0.7354 179.0553 -0.5908 179.6968 178.0856 -1.6268 0.811 -179.9057 -178.8108 0.4725 -0.5127 179.7175 179.1099 -0.6598 -0.8872 179.8437 178.8215 -0.4477 0.0348 179.9333 -179.7594 0.1391 -0.2147 -179.9243 179.5502 -0.1594 0.4602 -179.8285 -179.4383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:13,9,18,19,7,22,21,15,20,17,16,12,5,8,10,4,14,11,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,22.1/rA:49O1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s5;s4;s1s3;s6;s6;s7;s11;s12;s11;s14s15;s2;s2;s14;s16;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230619 0.000000 2.437878 3.854900 0.000000 3.463583 4.988604 1.571061 0.000000 2.799741 2.451957 1.546715 2.548080 0.000000 3.428614 4.284024 1.526885 2.565568 2.517999 0.000000 3.470652 5.379639 2.570981 1.544794 3.085299 3.923867 0.000000 2.949380 1.500666 2.582999 3.949243 1.539180 3.003880 4.498068 0.000000 4.233138 6.323091 2.569027 1.530645 3.909092 2.933048 2.534851 5.141096 0.000000 1.208753 4.503494 1.544005 2.474427 2.535669 2.513398 2.845166 3.105111 3.071357 0.000000 4.790854 4.637753 2.601960 3.158719 3.175745 1.446215 4.646926 3.699982 3.447120 3.885539 0.000000 3.507332 4.945169 2.509625 3.648848 3.525425 1.380603 4.874237 3.555028 3.680378 2.743484 2.431116 0.000000 4.982404 6.429726 3.900842 2.547784 4.260378 5.100663 1.526136 5.757840 3.196363 4.356845 5.520956 6.165479 0.000000 5.854150 5.587878 3.889718 4.479115 4.483077 2.472615 5.999461 4.707992 4.459770 4.972179 1.422510 2.799150 6.847511 0.000000 4.871976 5.848803 3.839274 4.845385 4.743662 2.451045 6.184137 4.601761 4.652663 4.154836 2.826535 1.422926 7.381977 2.421995 0.000000 5.427932 4.621589 3.054408 3.141882 3.212653 2.537988 4.492236 4.035697 3.700252 4.563159 1.432178 3.767620 5.042155 2.436985 4.256180 0.000000 5.876370 6.135607 4.370476 5.177633 5.131411 2.844557 6.653525 5.091945 4.974296 5.070015 2.473091 2.422138 7.673067 1.430461 1.368659 3.757950 0.000000 4.721916 1.493006 5.001675 6.242382 3.707891 5.422627 6.485971 2.465894 7.546370 5.299709 5.922880 5.813857 7.608228 6.749292 6.657159 6.058579 7.086023 0.000000 5.403983 1.493820 4.485030 5.532966 3.221995 4.506151 6.197129 2.466326 6.766938 5.441287 4.403733 5.224411 7.108369 5.118365 5.840798 4.233659 5.805833 2.450705 0.000000 7.183312 6.378920 5.075304 5.448039 5.486705 3.788431 6.960315 5.750330 5.415614 6.295368 2.473655 4.231669 7.593943 1.432598 3.724437 2.796213 2.476042 7.584669 5.623203 0.000000 6.791314 5.521158 4.426036 4.383762 4.471841 3.789910 5.682135 5.174042 4.780527 5.930394 2.451041 4.881026 5.998700 2.809220 5.071356 1.371715 4.239394 6.943116 4.812273 2.416989 0.000000 7.579526 6.355412 5.290573 5.414972 5.487557 4.292616 6.833516 5.947621 5.551919 6.692541 2.847033 5.075264 7.239150 2.437213 4.858205 2.425025 3.733567 7.673999 5.494826 1.370998 1.423607 0.000000 4.352104 4.925388 2.182104 1.123398 2.676472 2.874472 2.168427 4.137194 2.159079 3.439719 2.946298 4.163666 2.632369 4.285769 5.203857 2.439458 5.255921 6.312585 5.224591 5.006202 3.537091 4.717425 0.000000 2.737669 2.750376 2.183540 2.766614 1.112186 3.479879 2.695314 2.166091 4.238005 2.741471 4.203523 4.426360 3.812868 5.552733 5.728856 4.088437 6.197293 3.815969 3.797278 6.533233 5.309663 6.438783 2.977179 0.000000 3.894166 2.579689 2.188988 2.751557 1.108953 2.824325 3.430239 2.181077 4.117472 3.495691 2.948296 4.040525 4.286119 4.261454 5.082709 2.529386 5.178412 4.033054 2.887598 5.018442 3.637856 4.778682 2.403001 1.765059 0.000000 3.141404 4.623512 2.643284 2.188280 2.604761 4.139948 1.112170 3.917025 3.476418 2.870366 4.909940 5.095476 2.162998 6.309963 6.461494 4.710111 6.970784 5.634718 5.589192 7.284875 5.921032 7.128246 2.641197 1.876616 3.041067 0.000000 3.230811 6.002266 2.984238 2.192981 3.739069 4.293209 1.107124 4.974588 2.685787 2.677434 5.233689 4.979607 2.163883 6.504746 6.310670 5.317539 6.958317 6.962330 6.944110 7.581269 6.555323 7.606595 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2.741651 3.547062 4.147920 3.628723 4.270721 2.963151 4.299418 7.809069 6.739340 4.437487 3.905157 4.562802 2.505939 4.796604 4.201999 4.375937 3.772108 5.213416 5.774416 1.784756 1.780741 0.000000 2.054795 5.616543 2.244809 2.746577 3.559589 2.804293 3.100915 4.204822 2.892172 1.119752 4.160644 2.753704 4.543215 5.099190 4.029507 4.996867 5.030383 6.413290 6.505108 6.446249 6.338418 6.976854 3.808163 3.793272 4.390711 3.403146 2.639792 4.341504 3.905563 2.261858 3.792936 3.438774 0.000000 2.984860 5.089901 2.723155 3.993265 3.712564 2.170724 4.873396 3.628558 4.161166 2.298949 3.452472 1.095492 6.337060 3.912468 2.158213 4.715045 3.408066 5.666364 5.821813 5.347057 5.926364 6.201703 4.762369 4.397179 4.474105 4.982109 4.724338 3.221723 3.389937 3.760214 5.247465 4.130759 2.232868 0.000000 5.107406 7.138851 4.795833 3.547511 5.090563 6.149100 2.194617 6.505844 4.187984 4.879046 6.776163 7.114376 1.105214 8.162289 8.427127 6.404707 8.882403 8.278241 7.769307 9.004339 7.447316 8.705768 3.686333 4.450312 5.254732 2.493195 2.514159 7.236798 6.599048 4.542254 3.789547 5.176149 5.107782 7.039259 0.000000 5.285358 6.332849 4.180705 2.851818 4.292741 5.376437 2.197583 5.807480 3.675090 4.825375 5.676456 6.575922 1.106714 7.073303 7.797123 5.017372 8.008576 7.647754 6.662054 7.730890 5.916539 7.249316 2.460272 3.866780 4.106293 2.532594 3.104363 6.440636 6.192358 4.420979 3.327751 4.409632 5.213781 6.758659 1.785858 0.000000 5.422415 7.454255 4.439237 2.876329 5.115356 5.470494 2.211965 6.627046 2.946562 4.782343 5.876646 6.481167 1.105086 7.149447 7.639666 5.476217 7.925828 8.728170 7.886745 7.878293 6.401374 7.566266 2.958266 4.838676 5.129425 3.104322 2.556458 7.118741 6.871156 3.466524 2.233588 3.835427 4.774562 6.602640 1.781966 1.786972 0.000000 5.436376 6.592119 4.727305 5.865513 5.623106 3.465116 7.034324 5.301589 5.643308 4.709833 3.956980 2.183609 8.373500 3.445383 1.095222 5.392662 2.165566 7.038721 6.945200 4.641883 6.191681 5.885835 6.436310 6.522030 6.092728 7.273058 6.937233 4.451369 5.282951 5.295263 6.686236 5.163145 4.466130 2.463143 9.199117 8.707258 8.462378 0.000000 5.206511 4.605339 2.797117 2.654985 2.854530 2.812754 3.948726 3.950616 3.324809 4.321537 2.195445 4.198232 4.447865 3.463043 4.975134 1.090224 4.688433 6.036288 4.307912 3.910772 2.138411 3.428964 1.866436 3.564461 2.076234 4.196642 4.816437 3.909819 4.832109 4.263126 3.833024 3.000700 4.821348 4.944199 5.478289 4.018490 4.692871 6.054186 0.000000 7.083464 7.174574 5.534659 6.408304 6.274016 3.983214 7.867315 6.114476 6.061726 6.149193 3.492283 3.442082 8.950889 2.185979 2.169548 4.649228 1.096317 7.848602 7.003509 2.690792 4.883946 4.081828 6.606059 7.336808 6.305077 8.216574 8.042173 5.109744 6.523849 6.093224 6.968789 5.202260 6.026311 4.318244 9.940561 9.045188 8.921900 2.514304 5.624849 0.000000 4.380849 2.120955 5.083504 6.383417 3.926908 5.658534 6.530198 2.689792 7.695169 5.075791 6.450457 5.826772 7.732544 7.296828 6.742797 6.817682 7.421773 1.104127 3.395009 8.310796 7.871503 8.576195 6.556047 3.846908 4.520068 5.666239 6.901875 3.327896 2.289653 7.826501 8.554905 7.955056 6.105443 5.535553 8.049661 7.656946 8.641807 7.131678 6.503891 8.264908 0.000000 5.334866 2.181922 5.409519 6.846669 4.312534 5.510122 7.368699 2.820638 8.023613 5.705362 6.006082 5.592842 8.587225 6.561703 6.183132 6.431028 6.644135 1.120744 2.786833 7.417280 7.280714 7.750750 6.903373 4.654063 4.659535 6.667195 7.819235 2.865841 2.869092 8.225950 8.960740 8.036629 6.662943 5.543552 9.090568 8.420003 9.393249 6.563282 6.368683 7.337717 1.800880 0.000000 5.843137 2.120644 5.967199 7.155657 4.567340 6.423325 7.422609 3.414420 8.528431 6.345260 6.868300 6.802828 8.433898 7.654643 7.587292 6.964220 7.985282 1.105576 2.666855 8.416810 7.779889 8.484191 7.057592 4.568809 4.758081 6.560897 8.000742 3.910431 3.561817 8.855462 9.331323 8.670936 7.417939 6.756466 8.807095 8.127811 9.359959 8.092331 6.653986 8.761699 1.788313 1.797950 0.000000 5.968788 2.174825 4.864936 6.029124 3.726673 4.699307 6.902431 2.820939 7.125895 5.836166 4.556183 5.266719 7.867417 5.084462 5.729114 4.552616 5.654988 2.775879 1.120781 5.558452 5.069008 5.563093 5.712485 4.396839 3.417701 6.420381 7.621012 2.545267 3.706664 7.636545 7.962076 6.900635 6.755876 5.712006 8.586437 7.451658 8.543729 6.449933 4.591322 6.335513 3.797603 2.654619 3.100122 0.000000 5.548898 2.131504 4.132143 4.915306 2.838033 4.351442 5.680785 2.709527 6.142660 5.323418 4.157859 5.328991 6.417308 5.086471 6.074450 3.701136 5.977088 3.401946 1.103704 5.536573 4.301829 5.212531 4.384011 3.355209 2.139372 5.214094 6.557730 2.895680 3.759646 6.822781 6.816923 6.033365 6.280194 5.811235 7.133798 5.864204 7.118208 6.967863 3.373808 6.817009 4.232371 3.810191 3.665342 1.796015 0.000000 6.377310 2.120780 5.524872 6.450621 4.072273 5.809830 7.000536 3.418913 7.768210 6.453246 5.767931 6.565015 7.765201 6.556543 7.260015 5.453679 7.263590 2.670845 1.105105 6.996286 5.974295 6.746601 6.010022 4.330248 3.676622 6.330544 7.822691 3.708940 4.210559 8.360759 8.465564 7.729307 7.494579 6.886028 8.329987 7.212519 8.583984 8.013592 5.152825 8.023546 3.661679 3.115242 2.417479 1.802210 1.783737 0.000000 8.211386 7.495464 6.113583 6.639463 6.615714 4.689675 8.199187 6.712836 6.332598 7.187555 3.487538 4.866032 8.967539 2.180318 4.065273 3.917831 2.678758 8.414536 6.892496 1.096735 3.436271 2.166521 6.442598 7.691230 6.233920 8.597102 8.638542 5.794054 7.442864 6.748492 7.022840 5.309875 7.221605 5.932991 10.044911 8.803675 8.877793 4.770580 5.007487 2.422200 9.053845 8.029047 9.148158 6.251262 6.442600 7.788135 0.000000 7.609641 6.280428 5.163748 4.959905 5.139762 4.716689 6.239387 5.924512 5.189437 6.681812 3.467081 5.908229 6.406938 3.932323 6.193912 2.159748 5.364463 7.642067 5.453916 3.424945 1.095678 2.188437 4.093069 5.878600 4.201506 6.559559 7.110858 5.632975 6.930789 6.170663 5.455101 4.516114 7.068714 6.861133 7.448501 5.789911 6.434856 7.270777 2.451700 5.960750 8.339782 7.814912 8.092138 5.465494 4.462387 6.090939 4.341160 0.000000 8.869040 7.574446 6.466448 6.590196 6.679292 5.440483 8.071190 7.090314 6.458883 7.850900 3.984870 6.189630 8.467295 3.461361 5.880525 3.442907 4.645916 8.724860 6.674212 2.167918 2.192815 1.095266 6.000295 7.630310 5.935089 8.463352 8.759995 6.424590 8.037293 7.217636 6.877133 5.494112 8.057002 7.274972 9.555950 8.029303 8.371416 6.804590 4.323171 4.776524 9.487467 8.576574 9.258829 6.258723 5.935557 7.380890 2.507704 2.520169 0.000000 0.2905534 0.2358604 0.1880679 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 265 266 267 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15760 LenP2D= 49638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.61D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.586321647533 -906.741251043888 -0.154929396356 -906.925070093382 -0.183819049494 -906.096988035755 0.828082057627 -906.909138096966 -0.812150061211 -907.011372290645 -0.102234193678 -907.011672485704 -0.000300195059 -907.011812892691 -0.000140406987 -907.011830189371 -0.000017296680 -907.011815116981 0.000015072390 -907.011814843101 0.000000273880 -907.011815569953 -0.000000726851 -907.011815982103 -0.000000412150 -907.011816023867 -0.000000041764 -907.011816025856 -0.000000001990 -907.011816026027 -0.000000000171 -907.011816026032 -0.000000000005 -907.011816026002 0.000000000030 -907.011816026 18 9.031262702487e+02 -5.869807850532e+03 2.178664908989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.78738790e-01 4.92094592e-01 -2.02536024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049668660 -0.041706563 0.020482092 0.009225512 -0.011373232 0.014412271 -0.001632188 -0.000174487 -0.004271167 0.000340804 0.002436247 -0.005500329 -0.006978967 -0.002586759 -0.000604220 -0.004245152 0.003121840 -0.008285188 -0.004588281 -0.006641991 -0.000603006 -0.011672403 -0.001736518 -0.006111154 0.006459956 0.006104055 -0.003635932 0.043571775 0.032013551 -0.023263139 -0.011380889 0.001155281 -0.003211171 0.007130838 -0.001764873 0.015349978 -0.004619704 0.003526187 -0.001564710 0.017202916 -0.002042161 0.006355119 -0.010496217 -0.001521938 0.013784060 -0.019566552 0.000606565 0.003251264 0.011588568 0.001218590 -0.010272630 -0.008159517 0.007972942 -0.011916336 -0.012749838 0.007341706 -0.009037458 0.001338165 -0.001593092 0.015133882 0.011607810 0.000578471 -0.010842999 0.001119752 0.001863025 -0.016735662 -0.009077341 0.004502110 0.010204115 0.004864663 -0.004422380 0.002902827 -0.001850073 -0.003175749 0.004966415 0.000673395 0.005046053 -0.000409515 0.000474002 0.001041316 0.001786268 0.003451662 -0.002443157 -0.001362738 0.003930675 -0.001207687 -0.007770554 -0.003306117 0.000785962 0.005891958 -0.001030866 0.004479927 -0.002647452 0.003803664 -0.000060794 0.000418266 0.001322617 0.008011273 0.005813201 -0.004606319 0.000267172 0.000058968 -0.005684250 0.001413611 -0.001091263 0.003026393 -0.003347545 -0.004965330 0.002333261 0.005453839 0.000836002 0.001657143 -0.000671160 0.003859736 0.010210716 -0.001543933 -0.001648279 0.004993160 -0.000482169 0.001564723 -0.000601812 0.000497281 0.001439616 0.007448448 -0.003383150 0.007485562 0.000514690 -0.002504345 -0.002028964 0.005318167 -0.004137928 0.008720746 0.001344080 0.001543273 -0.000353075 0.000150108 -0.002251890 -0.002079302 0.004411683 -0.000560129 0.001952058 -0.001939190 0.000382120 -0.004242424 0.004339716 -0.000028767 -0.002215133 0.049668660 0.009543687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.027742260933 -907.027773364358 -0.000031103425 -907.027773271960 0.000000092398 -907.027773506787 -0.000000234827 -907.027773521976 -0.000000015189 -907.027773530301 -0.000000008325 -907.027773530911 -0.000000000610 -907.027773530912 -0.000000000002 -907.027773530929 -0.000000000017 -907.027773531 9 9.022121671426e+02 -5.808217203747e+03 2.148371548827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768088 -13.977835 -9.986647 -9.931412 -9.927473 -9.926004 -9.922985 -9.916851 -9.912756 -9.912486 -9.911956 -9.911691 -9.910819 -9.910347 -9.910199 -9.902697 -9.900040 -9.899330 -9.894264 -9.888840 -9.885315 -9.884214 -0.960839 -0.823006 -0.802934 -0.765396 -0.746945 -0.712345 -0.690184 -0.678027 -0.662783 -0.653134 -0.627005 -0.624937 -0.580204 -0.575236 -0.568492 -0.554121 -0.543154 -0.522269 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2.542674 2.678981 2.628433 2.524071 2.788463 2.881279 2.969049 2.799749 3.000913 2.988363 2.917152 2.837562 2.886931 2.872503 2.994220 2.896300 2.876230 2.887566 2.652087 2.633070 2.742035 2.792963 2.813776 2.651897 2.724719 2.739623 2.734966 2.680998 2.612497 2.684154 2.767099 2.713537 2.644069 2.678477 2.709146 2.871014 2.722865 2.800667 2.749091 2.705474 3.023870 2.823382 2.943374 2.954830 2.898563 2.982018 2.937716 3.160101 3.723467 2.960068 2.954162 3.355449 5.052813 57.409308 57.406437 57.406547 57.390652 57.404793 57.399060 57.408782 57.397072 57.402494 57.408690 57.399734 57.404707 57.392230 57.392822 57.394928 57.398859 57.397155 57.401000 57.390914 57.380768 80.071385 105.841628 9.022121671426D+02 PT9149.900S 2017-11-14T15:14:42.000+01:00 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 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13255 0.85911 0.97771 0.87160 1.03878 1.11714 1.20676 0.25433 0.32481 0.39618 1.15939 0.83093 0.83111 0.73718 1.10619 0.91859 0.98333 0.27044 0.09210 0.15411 1.17437 0.81374 0.71671 0.61921 0.85096 0.86698 0.85984 -0.01530 -0.00847 -0.02213 1.17440 0.81401 0.72132 0.60994 0.86796 0.83085 0.88576 0.01853 -0.01507 0.11846 1.17429 0.81404 0.72228 0.66614 0.93305 0.84557 0.88090 0.19007 0.04504 0.16761 1.17440 0.81377 0.74778 0.46962 0.88315 0.76940 0.91527 -0.19177 0.21407 -0.14922 1.17429 0.81419 0.72069 0.64717 0.85940 0.90786 0.89047 0.10270 0.16059 0.11761 1.17433 0.81413 0.72727 0.66426 0.94130 0.82109 0.86674 0.24687 0.02772 0.11868 1.17423 0.81425 0.72046 0.72806 0.92023 0.88323 0.90908 0.22105 0.17577 0.21092 1.17468 0.81364 0.79316 0.54422 0.79294 0.81819 0.84480 0.11933 0.15657 0.17791 1.17435 0.81367 0.74625 0.52464 0.90649 0.78138 0.91347 -0.18203 0.22063 -0.05495 1.17436 0.81397 0.74976 0.58260 0.92957 0.76992 0.92146 0.11131 0.24874 0.09085 1.17425 0.81432 0.72320 0.69858 0.91811 0.90126 0.88295 0.23473 0.19772 0.17533 1.17436 0.81378 0.75388 0.46054 0.91359 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0.30685 0.51350 0.26933 0.50813 0.30327 0.51575 0.26300 0.51350 0.26672 0.51604 0.24411 0.51634 0.25479 0.51588 0.25272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178974 -0.083380 0.144075 -0.026153 -0.438985 0.353523 -0.394958 -0.402391 -0.757257 -0.235452 0.156105 -0.392552 -0.720455 0.400645 -0.283617 -0.353853 -0.481620 -0.622420 -0.620058 -0.445280 -0.296469 -0.248154 0.186599 0.230926 0.198275 0.231012 0.208560 0.202290 0.249642 0.205400 0.217508 0.254084 0.189984 0.251142 0.223980 0.210644 0.213043 0.229449 0.219366 0.241471 0.233491 0.183904 0.217168 0.188601 0.221246 0.219775 0.239851 0.228869 0.231400 0.00000 1.13680274e+00 4.47893183e-01 -3.31582113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8895 1.1384 -0.8428 3.2180 -136.4731 -132.6003 -127.3794 -5.4315 3.9802 -1.4742 -4.3221 -0.4494 4.7715 -5.4315 3.9802 -1.4742 122.6651 -30.9069 18.1535 -14.6240 11.7217 -11.2790 41.7299 0.5181 4.7358 -2.5708 -4104.1205 -3305.5921 -1670.4262 -94.2215 40.6231 -35.7919 36.1084 -20.0577 -8.4387 -1317.9320 -1004.3082 -877.5024 -32.2531 -24.8231 -23.0515 0 -907.0277735 4.643E-9 2.157E-5 -3.2134028,-0.3341039,3.5475067,-4.0381894,2.9592006,-1.0960589 C01 [X(C20H27N1O1)] 1.1368027 0.4478932 -0.3315821 @ -0.000073497 -0.000026520 0.000002789 -0.000045930 0.000019069 -0.000027022 -0.000045159 0.000092839 -0.000031539 0.000034098 -0.000061759 0.000007928 0.000023483 -0.000039468 0.000011822 0.000014066 -0.000024988 -0.000006500 -0.000017671 0.000004818 -0.000001653 0.000029186 0.000072480 0.000033538 0.000017216 0.000027448 -0.000002850 0.000115370 0.000011004 -0.000007597 -0.000018205 0.000002438 0.000014442 0.000006335 0.000001692 0.000036277 0.000001142 0.000000501 -0.000034304 0.000010997 -0.000005522 0.000021092 -0.000021551 0.000009436 0.000005208 -0.000022662 0.000001536 0.000000387 0.000000039 -0.000007624 -0.000007567 -0.000002303 -0.000033456 0.000038763 0.000033961 -0.000017709 -0.000012463 0.000005483 -0.000005021 0.000002149 0.000008780 -0.000008092 -0.000004736 0.000009278 -0.000011319 0.000010841 0.000006552 -0.000016868 -0.000025271 -0.000001235 0.000019106 -0.000007106 -0.000009432 -0.000004564 -0.000007220 -0.000001861 0.000002610 -0.000013336 -0.000002209 -0.000005135 -0.000015643 -0.000020265 -0.000010809 0.000004456 -0.000009214 -0.000005694 0.000005958 -0.000004516 -0.000006096 -0.000009926 0.000005746 -0.000003044 -0.000003717 0.000001417 0.000007860 -0.000006642 -0.000021406 0.000017125 -0.000016312 -0.000009399 0.000010386 0.000000028 0.000011513 0.000005190 -0.000012303 0.000004230 -0.000006013 -0.000012499 0.000015982 -0.000002094 -0.000019945 -0.000011443 0.000004404 0.000005280 -0.000001308 0.000002565 0.000008518 -0.000002748 0.000010339 0.000008941 -0.000007172 0.000004149 0.000002718 -0.000009344 0.000007572 0.000002952 -0.000006251 0.000000747 0.000005853 -0.000011881 0.000002864 0.000007518 0.000010025 -0.000003100 0.000012640 -0.000002714 -0.000005354 0.000010394 0.000002820 -0.000006351 0.000011896 0.000004200 -0.000013051 0.000002597 0.000007458 -0.000008527 0.000011164 270.22009999999983 AuxInfo=1/0/N:13,9,18,19,7,22,21,15,20,17,16,12,5,8,10,4,14,11,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,22.1/rA:49O1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s5;s4;s1s3;s6;s6;s7;s11;s12;s11;s14s15;s2;s2;s14;s16;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000206630 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:13,9,18,19,7,22,21,15,20,17,16,12,5,8,10,4,14,11,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,22.1/rA:49O1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s5;s4;s1s3;s6;s6;s7;s11;s12;s11;s14s15;s2;s2;s14;s16;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27768.inp" -scrdir="/scratch/" chk=000206630-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 000206630 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000478 0.000094 0.105229 0.024700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.872306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.6057340405 274 636 274 81 81 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:13,9,18,19,7,22,21,15,20,17,16,12,5,8,10,4,14,11,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,22.1/rA:49O1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s5;s4;s1s3;s6;s6;s7;s11;s12;s11;s14s15;s2;s2;s14;s16;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331193 0.000000 2.489893 3.923874 0.000000 3.403664 5.101218 1.614625 0.000000 2.858721 2.502305 1.563851 2.603991 0.000000 3.564511 4.411173 1.554323 2.653001 2.571588 0.000000 3.271431 5.553894 2.638298 1.562143 3.229022 4.008569 0.000000 3.152529 1.485898 2.628145 4.026555 1.546170 3.071703 4.636621 0.000000 4.317638 6.444894 2.640804 1.547492 3.971767 2.986535 2.559854 5.243477 0.000000 1.253385 4.545591 1.539799 2.454161 2.550958 2.519010 2.779860 3.181281 3.175904 0.000000 4.946017 4.861927 2.656793 3.286256 3.288915 1.456355 4.810719 3.802991 3.432199 3.908280 0.000000 3.656189 5.001209 2.544111 3.757303 3.550821 1.406274 4.929531 3.581227 3.836002 2.749818 2.449686 0.000000 4.778193 6.612590 3.986962 2.589255 4.399438 5.235482 1.544693 5.893408 3.221546 4.317856 5.753562 6.283498 0.000000 6.037867 5.812124 3.969305 4.652162 4.604995 2.511195 6.186970 4.804186 4.509822 5.009496 1.456611 2.818397 7.126933 0.000000 5.025139 5.920528 3.887621 4.985807 4.785206 2.489881 6.264919 4.623994 4.819080 4.161167 2.862188 1.426452 7.544984 2.445195 0.000000 5.596431 4.946323 3.133586 3.271055 3.393026 2.559372 4.731415 4.196296 3.597875 4.617907 1.438974 3.800988 5.346598 2.464246 4.297636 0.000000 6.054743 6.281810 4.438450 5.344020 5.213004 2.886948 6.792283 5.147469 5.094793 5.095769 2.505307 2.439051 7.904924 1.432519 1.391085 3.786955 0.000000 4.901439 1.476808 5.063381 6.367334 3.782262 5.464838 6.712786 2.464250 7.675691 5.368586 6.026089 5.752385 7.850762 6.806280 6.557890 6.286731 7.045460 0.000000 5.536033 1.476785 4.530819 5.558596 3.163267 4.721435 6.242951 2.471077 6.815356 5.499684 4.719270 5.465887 7.125495 5.527112 6.170809 4.537392 6.204704 2.440976 0.000000 7.372093 6.654791 5.160870 5.629011 5.630872 3.826047 7.185686 5.862409 5.426071 6.338462 2.504998 4.253359 7.927098 1.435043 3.750507 2.821194 2.479436 7.684965 6.076481 0.000000 6.988281 5.899691 4.530202 4.545485 4.677434 3.834208 5.969383 5.355141 4.686483 6.007980 2.481191 4.928522 6.375040 2.836664 5.122040 1.396637 4.268863 7.210428 5.187603 2.434282 0.000000 7.785817 6.705053 5.396509 5.598962 5.673970 4.345221 7.106909 6.105485 5.510564 6.763613 2.889673 5.122413 7.617465 2.465959 4.910273 2.454613 3.763110 7.875491 5.939832 1.393955 1.427999 0.000000 4.241758 4.994119 2.197612 1.107186 2.659059 3.034954 2.146732 4.154484 2.163499 3.387094 3.217840 4.344373 2.644585 4.625226 5.458589 2.723692 5.570820 6.383175 5.192547 5.374806 3.864370 5.084439 0.000000 2.688064 2.740347 2.194091 2.811699 1.103983 3.521223 2.859186 2.146483 4.318297 2.736615 4.316196 4.428916 3.953956 5.673181 5.745209 4.291098 6.264917 3.903245 3.622653 6.687590 5.550836 6.650306 2.905390 0.000000 3.934668 2.687282 2.182959 2.793503 1.104654 2.868581 3.596325 2.175263 4.115003 3.490156 3.074592 4.071877 4.465728 4.409260 5.144797 2.740435 5.283781 4.136589 2.813989 5.198790 3.881238 5.002054 2.396294 1.775680 0.000000 2.860037 4.834144 2.709163 2.203082 2.792267 4.242050 1.105868 4.084479 3.503191 2.760376 5.124706 5.133885 2.166532 6.538222 6.528887 5.041927 7.122015 5.913382 5.659256 7.570125 6.312405 7.487946 2.614378 2.098055 3.281349 0.000000 3.063729 6.192643 3.047365 2.199742 3.900266 4.317512 1.108798 5.141014 2.706419 2.636259 5.307470 4.968309 2.177659 6.582947 6.298584 5.466321 6.989384 7.217923 7.022649 7.686293 6.740161 7.764596 3.061794 3.549977 4.459878 1.770029 0.000000 3.713861 2.160252 2.828887 4.335007 2.200769 2.656671 5.234215 1.118327 5.312908 3.491529 3.223129 2.972828 6.514535 3.968962 3.769299 3.855048 4.203504 2.932989 2.653732 5.032138 4.919697 5.441859 4.462598 3.083372 2.604545 4.869407 5.691725 0.000000 2.499999 2.107677 2.914041 4.358614 2.163889 3.491093 4.733736 1.103885 5.528853 2.890203 4.509482 3.676261 6.110719 5.458286 4.785607 5.084283 5.566723 2.523352 3.385913 6.643945 6.315121 7.019470 4.719501 2.421640 3.071485 4.106838 5.029645 1.791562 0.000000 4.029344 6.832489 2.912108 2.209433 4.401861 3.202331 2.881795 5.511077 1.106088 2.907835 3.948137 3.661615 3.746564 4.873391 4.640823 4.430711 5.156588 7.930474 7.371281 5.937590 5.563423 6.239049 3.100065 4.707728 4.778171 3.788820 2.589428 5.556096 5.594323 0.000000 5.139595 7.256191 3.596834 2.189841 4.770596 4.049957 2.744912 6.152857 1.104840 4.096249 4.323963 4.935364 2.848794 5.371808 5.867953 4.220975 6.049727 8.538165 7.576120 6.117779 5.134971 6.027503 2.519784 4.968262 4.797287 3.812795 2.901056 6.301527 6.461355 1.781456 0.000000 4.935047 6.559524 2.916235 2.211270 4.218163 2.691536 3.530426 5.358310 1.102379 3.712481 2.741650 3.547061 4.147920 3.628723 4.270721 2.963152 4.299418 7.809069 6.739340 4.437488 3.905157 4.562802 2.505938 4.796604 4.201998 4.375937 3.772108 5.213416 5.774416 1.784756 1.780740 0.000000 2.054796 5.616544 2.244809 2.746577 3.559589 2.804293 3.100915 4.204823 2.892171 1.119753 4.160643 2.753704 4.543215 5.099190 4.029507 4.996867 5.030382 6.413290 6.505108 6.446249 6.338418 6.976853 3.808163 3.793272 4.390711 3.403146 2.639792 4.341505 3.905564 2.261858 3.792936 3.438774 0.000000 2.984860 5.089901 2.723154 3.993265 3.712563 2.170724 4.873396 3.628558 4.161165 2.298949 3.452472 1.095492 6.337061 3.912468 2.158213 4.715045 3.408066 5.666363 5.821812 5.347057 5.926363 6.201703 4.762369 4.397179 4.474104 4.982108 4.724337 3.221723 3.389937 3.760213 5.247465 4.130759 2.232868 0.000000 5.107407 7.138852 4.795833 3.547511 5.090564 6.149100 2.194616 6.505844 4.187984 4.879046 6.776163 7.114376 1.105213 8.162289 8.427126 6.404706 8.882402 8.278241 7.769307 9.004339 7.447316 8.705768 3.686334 4.450312 5.254733 2.493196 2.514159 7.236798 6.599049 4.542253 3.789547 5.176148 5.107782 7.039259 0.000000 5.285358 6.332849 4.180705 2.851819 4.292741 5.376438 2.197583 5.807480 3.675091 4.825375 5.676456 6.575922 1.106714 7.073304 7.797123 5.017372 8.008576 7.647753 6.662053 7.730890 5.916539 7.249316 2.460273 3.866781 4.106293 2.532595 3.104364 6.440636 6.192358 4.420979 3.327752 4.409633 5.213781 6.758659 1.785858 0.000000 5.422415 7.454255 4.439237 2.876328 5.115355 5.470494 2.211965 6.627046 2.946562 4.782343 5.876646 6.481167 1.105086 7.149447 7.639666 5.476216 7.925828 8.728169 7.886744 7.878293 6.401374 7.566265 2.958265 4.838676 5.129425 3.104323 2.556459 7.118741 6.871156 3.466524 2.233588 3.835427 4.774562 6.602640 1.781966 1.786972 0.000000 5.436376 6.592120 4.727306 5.865513 5.623106 3.465116 7.034325 5.301589 5.643308 4.709834 3.956981 2.183609 8.373501 3.445383 1.095223 5.392663 2.165566 7.038721 6.945200 4.641884 6.191681 5.885835 6.436310 6.522031 6.092728 7.273058 6.937233 4.451369 5.282951 5.295263 6.686237 5.163146 4.466130 2.463144 9.199118 8.707259 8.462379 0.000000 5.206511 4.605339 2.797117 2.654984 2.854530 2.812753 3.948726 3.950616 3.324809 4.321536 2.195444 4.198232 4.447866 3.463043 4.975133 1.090223 4.688433 6.036288 4.307912 3.910772 2.138411 3.428963 1.866436 3.564461 2.076233 4.196641 4.816436 3.909819 4.832108 4.263125 3.833023 3.000700 4.821348 4.944198 5.478289 4.018490 4.692870 6.054186 0.000000 7.083464 7.174574 5.534659 6.408304 6.274016 3.983214 7.867316 6.114476 6.061725 6.149193 3.492283 3.442082 8.950890 2.185978 2.169548 4.649228 1.096317 7.848602 7.003509 2.690792 4.883945 4.081828 6.606059 7.336808 6.305076 8.216574 8.042172 5.109744 6.523849 6.093224 6.968789 5.202260 6.026311 4.318245 9.940561 9.045189 8.921900 2.514304 5.624849 0.000000 4.380849 2.120954 5.083504 6.383417 3.926908 5.658534 6.530199 2.689792 7.695169 5.075791 6.450457 5.826772 7.732545 7.296828 6.742797 6.817682 7.421772 1.104126 3.395008 8.310796 7.871503 8.576194 6.556047 3.846907 4.520068 5.666239 6.901875 3.327896 2.289654 7.826501 8.554906 7.955056 6.105444 5.535553 8.049662 7.656946 8.641808 7.131678 6.503891 8.264908 0.000000 5.334866 2.181922 5.409519 6.846669 4.312534 5.510122 7.368700 2.820638 8.023613 5.705362 6.006082 5.592843 8.587225 6.561703 6.183132 6.431028 6.644135 1.120744 2.786833 7.417280 7.280713 7.750750 6.903373 4.654062 4.659535 6.667195 7.819235 2.865841 2.869092 8.225950 8.960740 8.036629 6.662943 5.543552 9.090568 8.420003 9.393249 6.563283 6.368683 7.337718 1.800879 0.000000 5.843136 2.120644 5.967199 7.155657 4.567341 6.423325 7.422609 3.414420 8.528430 6.345259 6.868300 6.802828 8.433898 7.654642 7.587291 6.964220 7.985282 1.105576 2.666854 8.416810 7.779888 8.484190 7.057591 4.568809 4.758081 6.560896 8.000742 3.910430 3.561817 8.855462 9.331323 8.670936 7.417939 6.756466 8.807095 8.127811 9.359958 8.092331 6.653986 8.761699 1.788312 1.797949 0.000000 5.968788 2.174825 4.864936 6.029124 3.726674 4.699307 6.902432 2.820939 7.125895 5.836165 4.556184 5.266720 7.867417 5.084462 5.729114 4.552616 5.654988 2.775878 1.120781 5.558453 5.069008 5.563094 5.712485 4.396839 3.417701 6.420381 7.621012 2.545267 3.706664 7.636545 7.962077 6.900635 6.755877 5.712006 8.586437 7.451658 8.543729 6.449934 4.591322 6.335513 3.797602 2.654619 3.100122 0.000000 5.548898 2.131504 4.132143 4.915306 2.838033 4.351441 5.680786 2.709526 6.142660 5.323417 4.157860 5.328991 6.417308 5.086471 6.074449 3.701136 5.977087 3.401945 1.103703 5.536573 4.301829 5.212530 4.384011 3.355209 2.139373 5.214094 6.557730 2.895679 3.759645 6.822781 6.816924 6.033365 6.280194 5.811234 7.133799 5.864204 7.118208 6.967863 3.373809 6.817008 4.232370 3.810191 3.665342 1.796015 0.000000 6.377310 2.120780 5.524872 6.450621 4.072273 5.809830 7.000537 3.418913 7.768210 6.453246 5.767932 6.565015 7.765202 6.556543 7.260014 5.453679 7.263590 2.670845 1.105106 6.996286 5.974295 6.746600 6.010021 4.330249 3.676622 6.330544 7.822691 3.708940 4.210559 8.360759 8.465564 7.729307 7.494580 6.886028 8.329987 7.212519 8.583983 8.013592 5.152825 8.023546 3.661679 3.115243 2.417479 1.802210 1.783737 0.000000 8.211387 7.495465 6.113583 6.639463 6.615714 4.689675 8.199188 6.712836 6.332598 7.187555 3.487539 4.866032 8.967540 2.180318 4.065273 3.917832 2.678758 8.414536 6.892496 1.096736 3.436271 2.166522 6.442598 7.691231 6.233920 8.597102 8.638542 5.794054 7.442864 6.748492 7.022840 5.309875 7.221605 5.932991 10.044911 8.803676 8.877793 4.770580 5.007487 2.422200 9.053845 8.029047 9.148158 6.251263 6.442600 7.788134 0.000000 7.609642 6.280429 5.163748 4.959905 5.139762 4.716689 6.239387 5.924512 5.189436 6.681812 3.467081 5.908229 6.406938 3.932323 6.193912 2.159748 5.364463 7.642068 5.453917 3.424945 1.095678 2.188436 4.093069 5.878600 4.201506 6.559559 7.110858 5.632975 6.930789 6.170662 5.455101 4.516115 7.068714 6.861133 7.448501 5.789911 6.434855 7.270777 2.451700 5.960750 8.339782 7.814913 8.092139 5.465494 4.462388 6.090939 4.341160 0.000000 8.869040 7.574446 6.466447 6.590195 6.679291 5.440483 8.071191 7.090314 6.458883 7.850900 3.984870 6.189630 8.467295 3.461361 5.880525 3.442907 4.645916 8.724860 6.674212 2.167917 2.192815 1.095267 6.000294 7.630311 5.935089 8.463352 8.759995 6.424591 8.037293 7.217636 6.877133 5.494112 8.057001 7.274972 9.555949 8.029303 8.371415 6.804590 4.323171 4.776524 9.487467 8.576574 9.258829 6.258723 5.935557 7.380890 2.507704 2.520169 0.000000 C20H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:13,9,18,19,7,22,21,15,20,17,16,12,5,8,10,4,14,11,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,22.1/rA:49O1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s2s5;s4;s1s3;s6;s6;s7;s11;s12;s11;s14s15;s2;s2;s14;s16;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2905534 0.2358604 0.1880679 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= 17391 NPrTT= 87279 LenC2= 15760 LenP2D= 49638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.61D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 265 265 265 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.617906160441 -906.763508975452 -0.145602815011 -906.898369018447 -0.134860042996 -903.953122954615 2.945246063833 -906.595660014522 -2.642537059908 -907.002243917667 -0.406583903145 -907.024516545047 -0.022272627380 -907.026841276584 -0.002324731536 -907.027573594368 -0.000732317785 -907.027593652287 -0.000020057919 -907.027729147516 -0.000135495229 -907.027726930435 0.000002217081 -907.027730189566 -0.000003259131 -907.027730191087 -0.000000001522 -907.027730307257 -0.000000116170 -907.027730319802 -0.000000012545 -907.027730319987 -0.000000000185 -907.027730320045 -0.000000000057 -907.027730320037 0.000000000008 -907.027730320 19 9.022123479259e+02 -5.808217484612e+03 2.148371672326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134164. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.10D+02 1.07D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.21D+02 1.52D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.92D-01 6.10D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.11D-04 8.44D-04. 75 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.20D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.96D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.20D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 668 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.844 -9.158 183.607 12.855 10.741 234.085 477.509 -17.464 267.477 41.905 31.909 504.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6520.700S 2017-11-14T15:42:04.000+01:00 -18.76809 -13.97784 -9.98665 -9.93140 -9.92747 -9.92601 -9.92300 -9.91685 -9.91275 -9.91249 -9.91196 -9.91170 -9.91083 -9.91035 -9.91020 -9.90269 -9.90003 -9.89933 -9.89425 -9.88883 -9.88531 -9.88421 -0.96083 -0.82300 -0.80294 -0.76539 -0.74695 -0.71234 -0.69018 -0.67803 -0.66278 -0.65313 -0.62700 -0.62494 -0.58020 -0.57524 -0.56849 -0.55412 -0.54316 -0.52227 -0.50348 -0.48740 -0.46537 -0.45773 -0.45005 -0.42717 -0.42334 -0.41138 -0.40581 -0.40431 -0.39818 -0.39052 -0.38599 -0.37858 -0.37586 -0.36953 -0.36207 -0.35743 -0.35254 -0.34265 -0.33925 -0.33849 -0.33502 -0.33145 -0.32413 -0.31877 -0.31336 -0.30982 -0.30479 -0.30289 -0.29819 -0.29452 -0.28674 -0.28474 -0.27360 -0.27136 -0.25466 -0.22867 -0.20311 -0.19913 -0.14842 -0.07830 -0.07516 -0.04891 -0.01688 0.04076 0.06649 0.07808 0.08152 0.09172 0.09572 0.09632 0.10895 0.11128 0.11281 0.11600 0.11824 0.12115 0.12386 0.12794 0.12992 0.13648 0.14136 0.14498 0.15039 0.15247 0.15747 0.16071 0.16768 0.16818 0.17362 0.17716 0.18117 0.18194 0.19302 0.19686 0.19784 0.19909 0.20675 0.20956 0.21784 0.21843 0.22188 0.23018 0.23523 0.24029 0.24326 0.24450 0.24948 0.25509 0.26327 0.26687 0.27458 0.27679 0.28287 0.29319 0.30028 0.30125 0.30520 0.31449 0.31899 0.32559 0.33359 0.33716 0.34023 0.34582 0.35072 0.35841 0.36008 0.36728 0.37394 0.37526 0.37847 0.38270 0.38414 0.39327 0.39419 0.40163 0.40453 0.40550 0.41179 0.41942 0.42697 0.43365 0.44303 0.44587 0.45412 0.46238 0.46604 0.46956 0.47292 0.47526 0.49626 0.50123 0.50646 0.52000 0.53414 0.54955 0.55840 0.56084 0.58194 0.58994 0.59621 0.60526 0.61454 0.61819 0.63860 0.64176 0.64937 0.66124 0.66250 0.68528 0.69208 0.71241 0.73916 0.75378 0.77435 0.78968 0.81945 0.83735 0.84221 0.85782 0.86787 0.89388 0.89957 0.91386 0.92435 0.93668 0.94828 0.95309 0.96537 0.97591 0.98252 0.99262 0.99765 1.00495 1.02160 1.03229 1.04293 1.05884 1.06926 1.07351 1.08549 1.10945 1.11410 1.12677 1.13573 1.13993 1.14857 1.16251 1.17222 1.17935 1.19637 1.20585 1.23458 1.23866 1.25302 1.26200 1.27226 1.29283 1.29748 1.32867 1.33087 1.37677 1.37865 1.42915 1.44855 1.46506 1.48787 1.53254 1.56348 1.76848 22.30905 22.47126 22.50310 22.53606 22.56266 22.57210 22.58991 22.60633 22.61544 22.62567 22.63773 22.66737 22.67952 22.68360 22.69468 22.71297 22.74147 22.75256 22.77696 22.79732 31.54703 41.55353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178918 -0.083291 0.144869 -0.026360 -0.439480 0.353593 -0.394819 -0.402203 -0.757156 -0.235827 0.156112 -0.392607 -0.720493 0.400357 -0.283641 -0.353978 -0.481471 -0.622353 -0.620097 -0.445120 -0.296449 -0.248186 0.186609 0.231007 0.198334 0.230968 0.208551 0.202216 0.249621 0.205375 0.217479 0.254037 0.190064 0.251145 0.223975 0.210622 0.213037 0.229440 0.219405 0.241430 0.233500 0.183883 0.217131 0.188609 0.221239 0.219771 0.239812 0.228833 0.231424 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 N C C C C C C C C C C C C C C C C C C C C -0.178918 -0.083291 0.144869 0.160249 -0.010138 0.353593 0.044700 0.049634 -0.080264 -0.045763 0.156112 -0.141462 -0.072859 0.400357 -0.054200 -0.134573 -0.240040 0.012160 0.009522 -0.205308 -0.067616 -0.016762 0.00000 -1.18105936e+00 -2.99395542e-01 -3.45572760e-01 2.58844001e+02 -9.15799526e+00 1.83606661e+02 1.28546383e+01 1.07414629e+01 2.34085021e+02 -7.6627 -0.0007 0.0006 0.0007 4.7324 12.6276 20.4802 31.5538 46.1723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8766 31.4795 46.1089 56.4549 63.2041 70.9578 93.0757 107.5627 115.2540 135.0362 171.5455 179.4825 183.6381 194.5578 215.6983 217.9585 223.9007 238.7069 253.8335 268.9986 293.8374 307.9910 321.0338 351.0572 365.4449 387.9232 415.1993 427.7239 432.7456 441.1266 471.5612 490.4733 515.3233 523.4768 564.7445 593.1282 631.4840 658.3062 697.4964 741.5230 765.8313 779.3758 779.9434 786.2782 792.3996 809.3249 824.8812 843.4619 868.8013 881.4684 904.9195 911.3397 956.7383 968.2356 981.1968 983.6269 991.9947 996.1155 1011.0870 1018.4282 1032.1733 1034.9829 1039.1070 1051.6967 1072.8744 1086.0262 1094.9311 1098.7416 1125.4474 1139.3718 1144.9193 1154.7323 1161.4465 1175.5802 1183.7922 1190.5775 1232.5492 1240.3476 1255.7255 1261.7946 1266.2192 1276.7754 1284.8855 1313.2256 1316.4903 1323.1730 1348.8542 1367.7941 1375.6766 1385.2372 1390.5462 1399.3801 1401.4530 1405.6817 1418.7465 1439.8712 1441.4458 1450.4803 1456.6327 1461.1297 1464.9588 1467.3189 1472.3538 1474.9537 1477.8033 1482.4248 1485.6223 1486.4758 1488.4742 1518.0207 1582.9484 1600.5746 1629.0161 1631.5577 2840.9182 2851.3871 2869.0486 2874.6648 2975.4198 2975.6876 2986.2829 3001.4145 3014.8337 3015.6266 3022.9737 3036.7739 3050.6196 3071.2842 3071.4944 3075.0103 3077.6610 3080.1283 3081.8729 3094.6942 3120.8960 3122.1378 3130.3632 3134.3824 3156.1847 3158.4247 3195.5901 3.0102 3.3503 3.8349 3.0908 3.1743 3.1127 3.2498 2.8182 2.6500 3.4677 3.4219 2.7076 1.4422 1.8623 1.2931 1.6124 1.5636 2.4864 2.0953 2.7905 2.6744 3.0953 3.2218 2.7760 2.7624 3.0127 2.3462 3.6756 3.2523 2.2866 3.2461 3.5829 5.6527 5.2117 3.3954 3.0163 4.0776 3.2798 2.9625 1.2958 1.5530 1.8037 2.8044 3.0019 1.8901 1.8079 3.3609 2.3213 1.8267 2.2933 2.8662 1.5099 1.3574 1.2799 1.3636 1.8598 1.3547 2.9506 2.1397 1.9940 1.6412 2.1778 2.3472 2.7494 2.1469 1.5003 2.0348 2.3253 1.8930 1.7369 1.9156 1.6667 1.8133 1.1631 1.5730 2.0884 2.0425 1.7005 1.6080 2.1388 1.3713 1.7155 1.3537 1.2177 1.4483 1.2193 1.4227 2.0658 1.3389 1.2364 1.2324 2.5132 1.2222 4.1855 1.1433 1.1895 2.1831 1.1569 2.0416 1.0568 1.0661 1.0520 1.0450 1.0515 1.0625 1.0692 1.0579 1.0471 1.0771 3.7574 6.8151 5.3860 7.2121 7.5845 1.0576 1.0594 1.0835 1.0687 1.0371 1.0628 1.0383 1.0797 1.0616 1.0711 1.0704 1.0977 1.0880 1.0989 1.0996 1.1011 1.0988 1.1000 1.1003 1.0981 1.0866 1.0858 1.0911 1.0904 1.0993 1.0983 1.0919 0.0007 0.0020 0.0048 0.0058 0.0075 0.0092 0.0166 0.0192 0.0207 0.0373 0.0593 0.0514 0.0287 0.0415 0.0354 0.0451 0.0462 0.0835 0.0795 0.1190 0.1360 0.1730 0.1956 0.2016 0.2174 0.2671 0.2383 0.3962 0.3588 0.2622 0.4253 0.5078 0.8844 0.8414 0.6380 0.6252 0.9580 0.8374 0.8492 0.4198 0.5366 0.6455 1.0051 1.0934 0.6992 0.6977 1.3474 0.9730 0.8124 1.0498 1.3828 0.7388 0.7321 0.7070 0.7735 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