Gaussian 09 GINC-KIMIK2065 CBGUSER 000179649 EM64L-G09RevD.01 7-Oct-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 266.23139999999984 1 1 AuxInfo=1/0/N:8,9,10,21,22,19,20,3,17,18,13,14,5,15,16,2,11,12,6,7,4,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.4/rA:48N4CCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;s4;s1;s1;s1;s6;s7;s6;s7;s11;s12s15;s11;s12;s13;s14;s17s19;s18s20;s2;s2;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4448.inp" -scrdir="/scratch/" chk=000179649.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 000179649 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 8 9 10 3 23 24 5 25 26 5 6 7 27 28 29 11 13 12 14 30 31 32 33 34 35 36 37 38 15 17 16 18 19 39 20 40 16 41 42 21 43 22 44 21 45 22 46 47 48 1.5354 1.5151 1.5128 1.5124 1.5318 1.1154 1.1172 1.5357 1.1133 1.1086 1.5468 1.5148 1.5154 1.1263 1.1081 1.1084 1.4073 1.4072 1.4068 1.4067 1.1068 1.1068 1.1071 1.1055 1.1066 1.1109 1.1075 1.1066 1.1066 1.4672 1.4113 1.4676 1.4111 1.3932 1.0896 1.3934 1.0896 1.342 1.0957 1.0975 1.3921 1.0909 1.3921 1.0908 1.4008 1.0897 1.4009 1.0901 1.0901 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 1 1 3 3 23 2 2 2 5 5 25 5 5 5 6 6 7 3 3 3 4 4 28 4 4 11 4 4 12 1 1 1 30 30 31 1 1 1 33 33 34 1 1 1 36 36 37 6 6 15 7 7 16 6 6 19 7 7 20 11 11 16 12 12 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 3 23 24 23 24 24 5 25 26 25 26 26 6 7 27 7 27 27 4 28 29 28 29 29 11 13 13 12 14 14 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 19 39 39 20 40 40 16 41 41 15 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 108.6863 110.2188 110.6872 108.9297 108.8154 109.4649 113.2566 108.9514 108.3537 109.8723 109.9052 106.2495 110.3452 111.3112 111.0269 108.5427 109.3871 106.1045 112.6165 110.9614 106.7147 110.7328 107.9249 107.6358 110.9923 110.8555 110.6148 108.7314 109.6663 105.8345 122.8651 117.7953 119.3396 122.7991 117.7912 119.4097 111.7837 111.7995 111.8538 107.2492 106.9591 106.8876 112.0272 111.7246 111.3778 107.4398 107.4017 106.5804 111.7409 111.6335 111.8753 107.0883 106.9107 107.2995 123.3937 119.2158 117.3888 123.4524 119.2507 117.2968 120.9193 119.7819 119.2796 120.8237 119.9206 119.2538 126.3151 114.3639 119.244 126.6021 114.1071 119.2482 120.8845 119.5147 119.5812 120.8199 119.6072 119.5671 119.8262 120.2108 119.9569 119.8763 120.1647 119.9588 119.8087 120.174 120.0102 119.8169 120.1795 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 6 7 7 7 27 27 27 5 5 7 7 27 27 5 5 6 6 27 27 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 6 6 17 17 6 6 15 15 7 7 18 18 7 7 16 16 6 6 39 39 7 7 40 40 11 11 41 41 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 23 24 3 23 24 3 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 25 26 5 25 26 5 25 26 4 28 29 4 28 29 4 28 29 3 28 29 3 28 29 3 28 29 11 13 11 13 11 13 12 14 12 14 12 14 15 17 15 17 19 39 19 39 16 18 16 18 20 40 20 40 16 41 16 41 21 43 21 43 15 42 15 42 22 44 22 44 21 45 21 45 22 46 22 46 12 42 12 42 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 177.6031 55.0034 -60.1873 -63.0883 174.312 59.1213 58.1542 -64.4455 -179.6362 -61.7255 58.524 178.359 178.1626 -61.5879 58.2471 58.8861 179.1356 -61.0294 177.04 -62.3478 56.7201 -63.7995 56.8127 175.8806 55.0716 175.6837 -65.2484 -65.483 54.4161 174.6783 175.1459 -64.955 55.3072 56.2041 176.1032 -63.6347 165.4438 44.8651 -73.101 -72.469 166.9524 48.9862 44.103 -76.4756 165.5582 -175.6109 63.4412 -53.6415 -53.3879 -174.3358 68.5815 61.9657 -58.9823 -176.0649 59.4341 -178.3738 -63.0867 -175.7965 -53.6043 61.6827 -58.8094 63.3827 178.6698 64.0674 -115.9294 -60.8272 119.176 -178.4023 1.6009 -65.764 114.2785 60.0629 -119.8945 177.8149 -2.1426 1.3835 -179.1095 -178.6198 0.8873 179.5735 -2.0304 -0.4234 177.9727 -0.4046 179.5576 179.5522 -0.4856 -179.9466 0.5515 0.0944 -179.4075 36.7807 -146.4569 -142.7347 34.0277 -0.7847 -179.1683 178.7518 0.3682 -36.707 145.7064 143.3301 -34.2564 0.641 179.7585 -179.3945 -0.277 -0.1668 178.9316 -178.5709 0.5276 0.1557 -179.6845 179.6609 -0.1793 -0.4621 177.0129 -177.0819 0.3932 0.1976 -178.8304 178.5802 -0.4479 -0.3945 179.3956 -179.5123 0.2778 0.281 179.3107 -178.8197 0.2099 -0.0065 -179.797 179.8341 0.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 288 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= 15092 LenP2D= 47506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.19D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00228 0.00233 0.00246 0.00292 0.00333 0.00453 0.00975 0.01079 0.01302 0.01482 0.01740 0.01743 0.01990 0.02031 0.02045 0.02063 0.02067 0.02081 0.02083 0.02084 0.02121 0.02124 0.02126 0.02128 0.02151 0.02154 0.02357 0.02384 0.03491 0.03628 0.03832 0.04615 0.04775 0.04829 0.04859 0.05054 0.05321 0.05486 0.05753 0.05755 0.05764 0.05790 0.05801 0.05821 0.05904 0.06255 0.07983 0.08187 0.08982 0.11781 0.12139 0.12460 0.14399 0.14725 0.14731 0.15020 0.15859 0.15916 0.15973 0.15987 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16065 0.16118 0.16307 0.16671 0.21313 0.21469 0.21998 0.22000 0.22284 0.22564 0.22654 0.23609 0.23923 0.24516 0.24620 0.24953 0.27443 0.28962 0.29236 0.30005 0.30209 0.30544 0.30876 0.31181 0.31400 0.31876 0.31987 0.32206 0.32449 0.32772 0.32806 0.32865 0.32910 0.32912 0.32951 0.32955 0.32967 0.32985 0.33049 0.33175 0.33960 0.34151 0.34198 0.34531 0.34694 0.34721 0.34771 0.34787 0.34802 0.34839 0.34860 0.34866 0.35473 0.39544 0.40898 0.41045 0.41092 0.43727 0.44436 0.44867 0.45764 0.45854 0.46025 0.46625 0.49187 0.55101 RFO step: Lambda=-7.98390774D-08. 1 2 3 0.00172752 0.00000193 0.00000000 0.00000164 0.00000026 0.00000026 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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0.00010 0.00007 -0.00006 0.00003 -0.00010 -0.00006 -0.00019 -0.00009 -0.00022 0.00008 0.00021 0.00011 0.00024 2.94956 2.88773 2.88577 2.88359 2.89745 2.08839 2.08846 2.93042 2.08895 2.09151 2.96070 2.89105 2.89045 2.09454 2.09282 2.08896 2.70929 2.67832 2.70782 2.67520 2.07982 2.07985 2.08038 2.08048 2.07968 2.07595 2.07628 2.08012 2.08074 2.77751 2.69952 2.77613 2.69766 2.66910 2.07375 2.66781 2.07289 2.60051 2.07751 2.07734 2.65970 2.07251 2.65809 2.07214 2.67445 2.06955 2.67332 2.06919 2.06937 2.06883 1.88678 1.92824 1.92998 1.90132 1.90474 1.91226 2.01795 1.84319 1.83964 1.93720 1.92898 1.88980 1.91154 1.94675 1.93923 1.88029 1.90479 1.87976 1.95715 1.92049 1.85719 1.99339 1.86351 1.86355 1.96166 1.92685 1.91158 1.88307 1.90516 1.87319 2.13152 2.07274 2.07653 2.13043 2.07177 2.07831 1.90454 1.90302 1.90829 1.91504 1.91634 1.91647 1.90035 1.90194 1.91268 1.91817 1.91545 1.91511 1.90881 1.90375 1.90066 1.91710 1.91588 1.91747 2.17101 2.06703 2.04426 2.17390 2.06785 2.04091 2.12596 2.07411 2.08312 2.12339 2.07732 2.08239 2.24653 2.00196 2.02614 2.25476 1.99803 2.02435 2.12554 2.07041 2.08632 2.12434 2.07168 2.08672 2.08348 2.09839 2.10131 2.08557 2.09705 2.10047 2.08593 2.09668 2.10033 2.08567 2.09709 2.10040 3.06082 0.91185 -1.08658 -1.14340 2.99083 0.99239 0.97666 -1.17230 3.11245 -1.08104 1.01044 3.10592 3.10620 -1.08550 1.00997 1.01898 3.11047 -1.07725 -3.10140 -1.00925 1.08654 -1.03127 1.06088 -3.12651 1.05127 -3.13976 -1.04397 -1.13967 0.95732 3.04988 3.07023 -1.11596 0.97660 0.98980 3.08679 -1.10384 2.98380 0.90392 -1.19373 -1.20081 3.00248 0.90484 0.89627 -1.18362 3.00192 -3.11243 1.06737 -0.99160 -0.99200 -3.09539 1.12883 1.04430 -1.05909 -3.11806 0.93230 3.06075 -1.19220 -3.11181 -0.98336 1.04688 -1.09916 1.02930 3.05953 1.11371 -1.95268 -1.08626 2.13053 3.14135 0.07496 -1.14969 1.91256 1.06932 -2.15161 3.12487 -0.09606 0.18831 -3.00009 -3.02865 0.06614 3.03322 -0.10734 -0.03557 3.10705 -0.16927 3.00841 3.05195 -0.05355 -3.03715 0.09016 0.02751 -3.12837 0.42977 -2.85909 -2.66557 0.32876 -0.05060 3.13715 3.04759 -0.04784 -0.41832 2.84725 2.68769 -0.32993 0.04359 -3.13010 -3.06466 0.04483 -0.01342 3.13181 3.12714 -0.01081 0.01076 3.13793 -3.11650 0.01067 -0.01748 2.99858 -3.01009 0.00596 0.00203 -3.11608 3.09706 -0.02106 -0.00573 3.12767 -3.11495 0.01845 0.03031 -3.13481 -3.11493 0.00314 -0.02178 3.12801 3.13427 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.009900 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.187356e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 8 9 10 3 23 24 5 25 26 5 6 7 27 28 29 11 13 12 14 30 31 32 33 34 35 36 37 38 15 17 16 18 19 39 20 40 16 41 42 21 43 22 44 21 45 22 46 47 48 1.5609 1.528 1.5271 1.5259 1.5332 1.1051 1.1052 1.5507 1.1054 1.1068 1.5666 1.5299 1.5296 1.1084 1.1075 1.1054 1.4337 1.4173 1.4329 1.4157 1.1006 1.1006 1.1009 1.1009 1.1005 1.0985 1.0987 1.1008 1.1011 1.4698 1.4286 1.4691 1.4276 1.4124 1.0974 1.4118 1.0969 1.3761 1.0994 1.0993 1.4075 1.0967 1.4066 1.0965 1.4153 1.0952 1.4147 1.095 1.0951 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 8 8 9 1 1 1 3 3 23 2 2 2 5 5 25 5 5 5 6 6 7 3 3 3 4 4 28 4 4 11 4 4 12 1 1 1 30 30 31 1 1 1 33 33 34 1 1 1 36 36 37 6 6 15 7 7 16 6 6 19 7 7 20 11 11 16 12 12 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 3 23 24 23 24 24 5 25 26 25 26 26 6 7 27 7 27 27 4 28 29 28 29 29 11 13 13 12 14 14 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 19 39 39 20 40 40 16 41 41 15 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 108.1014 110.4807 110.5924 108.9325 109.1258 109.5662 115.6208 105.612 105.4029 110.9917 110.5234 108.273 109.534 111.5397 111.1061 107.7295 109.132 107.7032 112.1339 110.0469 106.4141 114.192 106.7754 106.7787 112.3819 110.3993 109.5246 107.8998 109.1698 107.3214 122.1173 118.7639 118.9808 122.057 118.7095 119.0801 109.1208 109.0349 109.338 109.7227 109.7995 109.8059 108.8866 108.9729 109.5849 109.9003 109.7492 109.7275 109.3698 109.0797 108.9 109.8389 109.77 109.8616 124.389 118.4292 117.1307 124.5531 118.4783 116.9384 121.8057 118.84 119.3543 121.6598 119.0235 119.3117 128.712 114.7051 116.0915 129.1826 114.4812 115.9892 121.7838 118.6266 119.5372 121.715 118.6989 119.5607 119.3752 120.2279 120.3965 119.495 120.1513 120.3486 119.5159 120.1303 120.3402 119.5005 120.1539 120.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 6 7 7 7 27 27 27 5 5 7 7 27 27 5 5 6 6 27 27 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 6 6 17 17 6 6 15 15 7 7 18 18 7 7 16 16 6 6 39 39 7 7 40 40 11 11 41 41 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 23 24 3 23 24 3 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 25 26 5 25 26 5 25 26 4 28 29 4 28 29 4 28 29 3 28 29 3 28 29 3 28 29 11 13 11 13 11 13 12 14 12 14 12 14 15 17 15 17 19 39 19 39 16 18 16 18 20 40 20 40 16 41 16 41 21 43 21 43 15 42 15 42 22 44 22 44 21 45 21 45 22 46 22 46 12 42 12 42 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 175.2586 52.1299 -62.3685 -65.6326 171.2387 56.7402 55.8491 -67.2796 178.222 -62.071 57.76 177.8224 177.8439 -62.325 57.7373 58.2608 178.0919 -61.8458 -177.8319 -57.9615 62.1163 -59.2282 60.6421 -179.28 60.081 -180.0487 -59.9708 -65.4034 54.7456 174.6403 175.807 -64.044 55.8507 56.6168 176.7658 -63.3395 170.9397 51.7686 -68.4156 -68.8157 172.0132 51.8291 51.3321 -67.839 171.9768 -178.3047 61.1795 -56.7836 -56.8099 -177.3256 64.7112 59.8583 -60.6574 -178.6206 53.4238 175.3711 -68.2996 -178.3074 -56.3601 59.9692 -62.9766 58.9707 175.2999 63.7704 -111.9141 -62.2746 122.0409 179.9529 4.2684 -65.8232 109.6305 61.3062 -123.2401 179.0768 -5.4694 10.7947 -171.883 -173.5298 3.7924 173.7868 -6.1544 -2.0352 178.0236 -9.7047 172.361 174.8578 -3.0765 -174.0152 5.1636 1.5763 -179.2449 24.638 -163.8068 -152.716 18.8391 -2.9049 179.7404 174.6123 -2.7424 -23.9881 163.1299 153.9752 -18.9068 2.5081 -179.3337 -175.5836 2.5746 -0.7753 179.4315 179.1656 -0.6276 0.6234 179.7989 -178.5531 0.6224 -0.9963 171.7964 -172.4531 0.3396 0.1192 -178.5431 177.4504 -1.212 -0.3326 179.2057 -178.4753 1.063 1.7399 -179.6006 -178.4672 0.1923 -1.2525 179.2101 179.5737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:8,9,10,21,22,19,20,3,17,18,13,14,5,15,16,2,11,12,6,7,4,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.4/rA:48N4CCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;s4;s1;s1;s1;s6;s7;s6;s7;s11;s12s15;s11;s12;s13;s14;s17s19;s18s20;s2;s2;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535433 0.000000 2.561516 1.531810 0.000000 5.079298 3.893723 2.540209 0.000000 3.890329 2.518017 1.535664 1.546776 0.000000 5.283542 4.404278 3.025139 1.514843 2.547433 0.000000 6.374520 5.041130 3.881988 1.515439 2.523130 2.493326 0.000000 1.515104 2.478658 3.869233 6.340399 4.986389 6.647641 7.506105 0.000000 1.512761 2.500301 3.046193 5.268396 4.309583 5.040160 6.601746 2.463953 0.000000 1.512368 2.507085 3.005716 5.441799 4.490004 5.680043 6.837241 2.461877 2.469911 0.000000 5.653289 4.833674 3.739413 2.566942 3.196278 1.407346 3.114037 6.892865 5.139263 6.332721 0.000000 6.914306 5.558596 4.621628 2.566227 3.177451 3.106575 1.406839 7.917909 7.000124 7.624733 3.085907 0.000000 5.654670 5.057902 3.597631 2.502570 3.576660 1.407158 3.550910 7.128729 5.324474 5.730476 2.429282 4.361074 0.000000 7.323429 5.981521 4.797273 2.502623 3.540722 3.555851 1.406673 8.453557 7.705801 7.584293 4.374754 2.429294 4.270266 0.000000 5.897774 4.897434 4.122051 3.037432 3.248021 2.531035 3.126014 6.912361 5.485130 6.836465 1.467176 2.510592 3.800635 4.496329 0.000000 6.458691 5.224358 4.496543 3.037141 3.242025 3.120092 2.531625 7.377998 6.320054 7.390431 2.507089 1.467555 4.487533 3.801285 1.341954 0.000000 6.309431 5.772389 4.736420 3.845300 4.489055 2.431284 4.424565 7.562012 5.492521 6.940736 1.411259 4.342879 2.785740 5.586091 2.459530 3.656602 0.000000 8.237998 6.829995 5.957752 3.845210 4.464693 4.416822 2.431177 9.167768 8.376653 8.950331 4.343441 1.411139 5.569255 2.787142 3.660141 2.458553 5.467295 0.000000 6.316806 5.962581 4.627952 3.799120 4.763392 2.436367 4.732759 7.781541 5.676586 6.405076 2.812809 5.313526 1.393224 5.494237 4.278132 5.207914 2.416339 6.469991 0.000000 8.574432 7.170772 6.087320 3.798779 4.725340 4.734016 2.434952 9.624925 8.962209 8.906785 5.325226 2.811633 5.488190 1.393409 5.216065 4.277420 6.485191 2.416530 6.606652 0.000000 6.618920 6.278480 5.116091 4.326489 5.136269 2.812990 5.090053 7.982121 5.753949 6.978881 2.438503 5.306723 2.417568 6.059616 3.752380 4.870540 1.392051 6.427180 1.400789 7.047524 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3.151715 5.507686 4.461566 5.303071 6.820077 2.486164 0.000000 1.525931 2.537771 3.058631 5.537584 4.532654 5.755563 6.918712 2.488229 2.494224 0.000000 5.732813 4.824376 3.681479 2.593931 3.214187 1.433711 3.219491 6.997639 5.328443 6.363830 0.000000 6.983989 5.550908 4.642098 2.592202 3.188953 3.210027 1.432935 7.935433 7.183600 7.690803 3.223593 0.000000 5.753653 5.057654 3.568799 2.536981 3.584340 1.417318 3.658977 7.232998 5.576265 5.769098 2.456301 4.501924 0.000000 7.387970 5.966964 4.851039 2.534574 3.532600 3.665376 1.415673 8.427838 7.916819 7.651189 4.518846 2.455469 4.440109 0.000000 6.103037 5.026505 4.186838 3.087392 3.367678 2.568320 3.187570 7.147411 5.764856 6.995045 1.469805 2.570311 3.834425 4.568359 0.000000 6.642357 5.343275 4.580631 3.086483 3.361403 3.178725 2.568925 7.561255 6.573931 7.547810 2.565943 1.469077 4.555805 3.834560 1.376142 0.000000 6.269477 5.663836 4.584065 3.879285 4.468691 2.458949 4.583454 7.573309 5.547086 6.841639 1.428558 4.556644 2.801789 5.810115 2.473079 3.753377 0.000000 8.241302 6.753865 5.949546 3.877880 4.434001 4.573544 2.458052 9.083507 8.516720 8.964989 4.556321 1.427561 5.789607 2.802547 3.756195 2.469071 5.807867 0.000000 6.328742 5.894903 4.527174 3.852038 4.758383 2.472630 4.896296 7.827137 5.830990 6.337734 2.857224 5.523772 1.412437 5.738926 4.321101 5.308449 2.438594 6.799919 0.000000 8.593895 7.111334 6.122337 3.848451 4.701220 4.898021 2.468842 9.527539 9.144211 8.938991 5.537650 2.853766 5.732163 1.411753 5.318825 4.317904 6.818302 2.437144 6.959864 0.000000 6.555207 6.153120 4.955608 4.377882 5.114767 2.853849 5.276088 7.971420 5.799195 6.839718 2.477864 5.548441 2.441137 6.329851 3.784850 4.981498 1.407464 6.811678 1.415288 7.442756 0.000000 8.970375 7.451076 6.588358 4.375635 5.066839 5.270787 2.851470 9.818823 9.407120 9.529436 5.554783 2.475419 6.313327 2.441514 4.988111 3.780907 6.820235 1.406611 7.430261 1.414683 7.658191 0.000000 2.141532 1.105136 2.187714 4.297049 2.846314 5.095710 5.268864 2.605300 3.451610 2.781164 5.636161 5.844544 5.728144 5.974877 5.758577 5.853032 6.599192 6.914688 6.704716 7.043291 7.084672 7.456425 0.000000 2.138713 1.105158 2.181803 4.172388 2.695655 4.606908 5.104363 2.689686 2.686235 3.454780 4.690351 5.308973 5.450874 6.153507 4.601098 4.886871 5.537323 6.461409 6.220859 7.181954 6.245528 7.309721 1.791255 0.000000 2.842555 2.194837 1.105439 2.776109 2.161193 2.596864 4.195498 4.266196 2.805208 3.321512 3.045809 4.791354 3.016866 5.270163 3.773353 4.484311 3.694553 6.186814 3.713538 6.565491 3.997532 6.954154 3.110507 2.595847 0.000000 2.961874 2.190393 1.106768 2.823222 2.180519 3.336138 4.217564 4.283103 3.681241 2.824672 4.308635 5.195049 3.523265 4.879529 5.014599 5.364474 5.151418 6.457894 4.551490 6.216989 5.266324 6.900827 2.496381 3.103638 1.786339 0.000000 5.376891 4.213490 2.811301 1.108381 2.159646 2.132602 2.132348 6.641210 5.841451 5.413271 3.464213 3.462761 2.539750 2.538371 4.156700 4.155556 4.587515 4.587376 3.950369 3.948869 4.791287 4.790927 4.429461 4.703307 3.131124 2.591765 0.000000 4.290039 2.778288 2.197379 2.178822 1.107485 3.501955 2.721915 5.138989 5.099930 4.780746 4.236069 3.451356 4.443166 3.353473 4.241145 3.930140 5.540052 4.450252 5.711698 4.400011 6.169920 4.858975 2.656640 3.026136 3.088362 2.528776 2.452580 0.000000 4.154963 2.728127 2.184615 2.193982 1.105439 2.878276 2.770354 5.057865 4.463483 5.049127 3.007875 2.886136 4.112541 3.970811 2.722958 2.671949 4.271288 4.113544 5.121970 4.946649 5.179331 4.999460 3.185250 2.436543 2.519932 3.093336 3.076295 1.782560 0.000000 2.155917 2.733293 4.148356 6.565806 5.124029 7.137217 7.607463 1.100602 3.442867 2.699543 7.515466 8.086890 7.610545 8.341936 7.639590 7.892009 8.231747 9.151522 8.351534 9.393247 8.628214 9.757383 2.367891 3.080946 4.739440 4.355138 6.675381 5.017722 5.287332 0.000000 2.154819 2.694984 4.168911 6.509802 5.034974 6.851920 7.497021 1.100612 2.729293 3.443382 6.882229 7.693013 7.488679 8.472042 6.821073 7.189135 7.478879 8.782829 8.072035 9.483187 8.051092 9.616334 2.890898 2.414693 4.472992 4.772388 6.897178 5.189419 4.843304 1.800068 0.000000 2.158927 3.466000 4.753822 7.318112 5.978022 7.536176 8.513377 1.100897 2.695626 2.732871 7.729371 8.924500 7.864803 9.414636 7.964952 8.488616 8.151533 10.110632 8.319763 10.554396 8.440478 10.866654 3.638218 3.679906 4.959054 5.036291 7.498745 6.169266 6.041094 1.801150 1.801228 0.000000 2.152301 3.488570 4.154436 6.539751 5.529672 6.268321 7.888937 2.700787 1.100935 2.718786 6.288500 8.276006 6.394487 8.961583 6.780877 7.643475 6.352943 9.615133 6.506323 10.210672 6.467400 10.501232 4.269072 3.682474 3.794697 4.531238 6.803139 6.132134 5.563506 3.698159 3.072428 2.440991 0.000000 2.153108 2.741618 3.480366 5.629361 4.507409 5.418024 6.791235 2.713811 1.100525 3.447254 5.188406 6.934909 5.916017 7.985412 5.368924 6.159660 5.424456 8.216175 6.163064 9.120396 5.912972 9.217710 3.685941 2.424131 3.121939 4.254529 6.149333 5.171223 4.237769 3.727094 2.492186 3.036042 1.802231 0.000000 2.159480 2.784669 2.816056 4.924527 4.146985 4.502553 6.314700 3.445167 1.098535 2.727545 4.571348 6.752317 4.620094 7.420994 5.234120 6.163871 4.672639 8.141795 4.772117 8.701749 4.780183 9.017380 3.797013 3.061436 2.153351 3.277017 5.227888 4.940080 4.250400 4.284682 3.733310 3.703870 1.798936 1.798360 0.000000 2.155862 2.810498 2.743493 4.993303 4.260323 5.048242 6.459335 3.443874 2.696639 1.098713 5.756033 7.322863 4.865971 7.181362 6.578970 7.217254 6.152649 8.645975 5.379868 8.531320 5.993538 9.186902 3.236487 3.770902 2.805877 2.317402 4.785411 4.655201 4.891091 3.724884 4.281311 3.713815 3.025562 3.708210 2.465701 0.000000 2.153658 2.718529 3.289526 5.626238 4.581083 6.108640 6.908253 2.747123 3.447883 1.100755 6.861484 7.765504 6.172659 7.473660 7.426849 7.802856 7.505227 8.950746 6.921353 8.711829 7.542569 9.381555 2.511439 3.722005 3.854221 2.867086 5.378328 4.573116 5.206728 2.495642 3.733703 3.135304 3.735915 4.280032 3.717481 1.799924 0.000000 2.151588 3.487646 4.099142 6.582979 5.596465 6.683355 7.987623 2.675971 2.746212 1.101084 7.214133 8.730981 6.599343 8.739025 7.872698 8.508431 7.543867 10.021990 7.006623 10.035243 7.455897 10.617366 3.734268 4.271196 4.216558 3.885893 6.458537 5.870442 6.050260 2.981528 3.697657 2.454217 2.508116 3.741401 3.111549 1.799433 1.802114 0.000000 5.913892 5.228423 3.713528 2.712355 3.789198 2.171066 3.834287 7.392457 5.959418 5.681493 3.447227 4.937036 1.097384 4.302798 4.728536 5.259875 3.899170 6.143495 2.172294 5.641176 3.433513 6.446550 5.736978 5.800415 3.407453 3.342954 2.241886 4.444977 4.549057 7.640398 7.774743 8.022458 6.737029 6.440385 5.043977 4.734332 5.938134 6.527768 0.000000 7.322269 5.994389 4.813092 2.711664 3.733318 3.853400 2.171224 8.411467 7.944026 7.365799 4.964149 3.447153 4.321887 1.096930 5.277370 4.730747 6.177471 3.899408 5.668614 2.170845 6.481244 3.432690 5.930828 6.370954 5.288758 4.591574 2.242027 3.483646 4.425424 8.260554 8.595963 9.356278 8.936007 8.160248 7.415957 6.839907 7.112884 8.438653 3.917314 0.000000 6.411177 5.489703 4.853473 4.134412 4.220151 3.488450 4.266872 7.356539 5.865238 7.433868 2.172475 3.503225 4.625651 5.641718 1.099375 2.105505 2.621181 4.522118 4.855119 6.314421 4.026962 5.842187 6.303482 4.909462 4.324222 5.769695 5.198343 5.108269 3.433557 7.959394 6.915702 8.103591 6.813986 5.312394 5.397884 7.078204 7.966072 8.222287 5.601673 6.373972 0.000000 7.261951 5.972689 5.421726 4.132224 4.208480 4.258814 3.485178 8.024691 7.164486 8.299274 3.499602 2.169112 5.630238 4.619780 2.104278 1.099284 4.521132 2.612145 6.305556 4.844707 5.837520 4.016392 6.445225 5.353729 5.353347 6.279619 5.196028 4.662488 3.360549 8.362895 7.518000 8.957738 8.218049 6.608687 6.864653 8.064361 8.551952 9.233358 6.357114 5.596698 2.341368 0.000000 6.803964 6.253539 5.354290 4.763387 5.205733 3.448945 5.309575 7.996853 5.933360 7.528305 2.178264 5.013820 3.898260 6.588813 2.647442 3.961682 1.096728 6.159216 3.431261 7.478183 2.169268 7.293963 7.227936 5.959208 4.454415 6.039976 5.570365 6.270605 4.806974 8.731352 7.777404 8.539415 6.690989 5.638698 5.151911 6.923535 8.248119 8.171186 4.995616 7.068232 2.335482 4.498975 0.000000 8.802167 7.339736 6.658981 4.761663 5.174323 5.298166 3.448206 9.559514 8.983266 9.656480 5.010755 2.178005 6.566712 3.899003 3.962198 2.643136 6.156384 1.096530 7.457218 3.430097 7.282327 2.168593 7.544590 6.900235 6.830833 7.280624 5.569807 5.242543 4.655988 9.679754 9.144540 10.579428 10.075220 8.560374 8.657684 9.387625 9.693628 10.686270 7.033829 4.995894 4.497325 2.325822 6.321756 0.000000 6.883178 6.606106 5.251830 4.715126 5.631767 3.460330 5.779965 8.402698 6.383245 6.678690 3.952127 6.514722 2.179876 6.472177 5.414980 6.382119 3.434569 7.756361 1.095165 7.703782 2.184249 8.284883 7.381748 7.042792 4.467490 5.094326 4.610626 6.526046 6.098555 8.913109 8.752576 8.805338 6.931966 6.842759 5.295959 5.644838 7.263939 7.251447 2.501777 6.257895 5.928966 7.387850 4.340177 8.453249 0.000000 9.368463 7.903196 6.919395 4.710865 5.566219 5.787097 3.456326 10.284099 10.008597 9.598523 6.534773 3.948675 6.472982 2.178280 6.395746 5.412321 7.784019 3.432778 7.713748 1.094971 8.308472 2.183031 7.736921 8.055113 7.422873 6.884034 4.608447 5.151635 5.914620 10.066184 10.299070 11.308673 11.056306 10.046803 9.567134 9.185499 9.281885 10.693409 6.235701 2.498795 7.400171 5.917711 8.483724 4.338774 8.365994 0.000000 7.248902 7.011598 5.899782 5.472372 6.162895 3.948900 6.348479 8.638830 6.328839 7.507394 3.465980 6.552882 3.437587 7.390166 4.645159 5.894301 2.174275 7.775953 2.183567 8.471468 1.095069 8.648284 7.987803 7.080036 4.883251 6.200404 5.861799 7.230945 6.183763 9.369008 8.715992 9.005271 6.863897 6.435004 5.306288 6.653923 8.291345 8.007744 4.342807 7.534673 4.695041 6.667812 2.497919 8.178252 2.522579 9.327305 0.000000 9.977656 8.442673 7.644212 5.469654 6.111247 6.343700 3.946221 10.761426 10.433785 10.562455 6.560378 3.463771 7.373637 3.437290 5.901585 4.641277 7.786730 2.173523 8.459271 2.182826 8.649995 1.094784 8.398672 8.257493 8.028818 7.960885 5.860990 5.840673 5.993250 10.665799 10.516946 11.824098 11.531118 10.203868 10.074502 10.250526 10.380260 11.652246 7.498580 4.340902 6.673041 4.683835 8.192618 2.497588 9.302725 2.521002 9.611769 0.000000 0.3748963 0.1753509 0.1445082 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= 261 263 265 265 265 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 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= 15034 LenP2D= 47161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.33D-04 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= 263 263 263 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -868.787168843697 -868.903513100461 -0.116344256764 -869.120978561145 -0.217465460684 -869.129918529598 -0.008939968453 -869.135548404347 -0.005629874750 -869.135652704522 -0.000104300175 -869.135696652787 -0.000043948265 -869.135701402156 -0.000004749370 -869.135770342943 -0.000068940787 -869.135777479648 -0.000007136705 -869.135775946336 0.000001533313 -869.135777774012 -0.000001827676 -869.135777784040 -0.000000010028 -869.135777784519 -0.000000000479 -869.135777784551 -0.000000000032 -869.135777784611 -0.000000000060 -869.135777785 16 8.651131261392e+02 -5.526047481391e+03 2.027590771983e+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. 6.92945888e+00 -1.70005691e+00 -4.20475761e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008716277 -0.002620570 -0.003735937 -0.015088347 -0.007380287 -0.002941222 0.003050826 0.003988944 0.002496198 0.001562112 -0.006340988 0.004698204 0.000735806 -0.005646657 -0.004420381 0.000557646 -0.006401615 0.014670917 0.003844572 -0.000458156 0.015592149 0.014887685 -0.011506210 -0.012642456 -0.003413893 0.023592882 -0.005488522 0.004584744 0.000303645 0.022940388 -0.001011842 -0.000993137 -0.012320193 0.001786315 0.002830250 -0.011814408 -0.000968067 -0.002753461 0.003703305 0.002296312 0.000976769 0.003719470 0.017701547 0.018044420 -0.002122448 -0.014731222 -0.021081036 -0.006147079 0.002143258 0.003297773 -0.006268454 -0.001924246 -0.002094889 -0.006538193 0.002895515 0.008921775 0.009672675 -0.008181880 -0.005889722 0.007881471 0.001596824 0.012541166 -0.000244113 -0.011638759 -0.003643216 -0.001882139 0.005393168 0.006390348 -0.000345226 0.006102946 0.003047785 0.006061268 -0.003269627 -0.005316882 -0.001019846 -0.000475994 -0.001123262 -0.001005572 -0.001906532 0.002735847 -0.010410004 0.000659706 0.000064374 0.001876044 0.001811697 0.001070964 0.002658418 -0.004580538 0.004171881 0.003555533 -0.004431836 0.003367288 0.004599792 -0.004658741 0.003390478 0.003754099 0.000104994 -0.006847947 0.002011246 0.000281037 -0.006744979 0.002446650 0.005482757 -0.007229850 -0.000775440 -0.000527934 -0.001112185 -0.007420959 -0.001934919 0.000781128 -0.006510165 -0.002385608 0.000077469 -0.007087732 0.000610337 -0.003222715 0.003691153 0.002717715 -0.000292796 0.003702716 -0.002903193 0.001225917 -0.003817454 -0.001155834 0.003535672 -0.002474395 -0.000524780 0.000749160 -0.003489941 -0.000419793 0.000810196 -0.003467411 0.001166314 0.002016652 0.003176741 -0.001763318 -0.001840525 0.002425365 0.000215322 0.003419586 -0.000263286 -0.003008532 -0.000811284 -0.000680825 0.023592882 0.006537433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.149939618880 -869.149958021093 -0.000018402213 -869.149957489872 0.000000531221 -869.149958149950 -0.000000660079 -869.149958161619 -0.000000011668 -869.149958163841 -0.000000002222 -869.149958163938 -0.000000000097 -869.149958163953 -0.000000000015 -869.149958163934 0.000000000019 -869.149958164 9 8.644375152968e+02 -5.483508568961e+03 2.006737294558e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.284025 -10.101164 -10.100425 -10.099081 -10.097963 -10.034870 -10.008985 -10.008134 -10.003137 -10.002778 -9.997363 -9.995625 -9.990752 -9.990423 -9.989871 -9.989658 -9.989393 -9.988889 -9.981858 -9.981348 -9.981170 -9.979053 -1.083017 -0.883799 -0.863934 -0.857193 -0.835333 -0.834047 -0.816087 -0.806777 -0.772381 -0.768486 -0.756480 -0.734201 -0.720670 -0.692180 -0.659345 -0.653395 -0.633807 -0.626044 -0.624852 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2.755555 3.054829 2.785014 2.811415 2.555695 2.713547 2.920216 2.935870 2.889626 2.943332 2.723829 2.820070 2.830012 2.741890 2.850421 2.792842 2.812010 2.822138 2.710931 2.963743 2.965930 2.803972 2.608613 2.798477 2.812262 2.708820 2.745676 2.757737 2.596360 2.702466 2.729393 2.698563 2.660717 2.735140 2.675034 2.853170 2.808886 2.938172 2.786787 2.859962 2.858930 2.915928 3.023271 3.059139 3.032638 3.453111 2.973265 3.222010 57.410519 57.385832 57.405700 57.408574 57.398129 57.397923 57.408332 57.406195 57.408281 57.402492 57.403908 57.400607 57.384839 57.405842 57.403175 57.395421 57.404903 57.385713 57.393018 57.385841 57.385423 80.069548 8.644375152968D+02 PT5465.900S Sat Oct 7 12:04:21 2017 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.069523 -0.372626 -0.399449 -0.464068 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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 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1.12033 1.58555 -0.94621 -0.05575 0.01300 -0.06009 0.03600 0.00004 -0.00897 0.05327 -0.02674 0.07619 -0.07125 0.02150 -0.03562 -0.00501 -0.00931 -0.01194 -0.00501 -0.08341 -0.07529 -0.03546 0.04059 0.03302 0.00384 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.15948 0.83083 0.83105 0.77470 1.00124 0.99040 0.98913 0.20829 0.16328 0.15891 1.17443 0.81401 0.73732 0.66021 0.71037 0.92473 0.96017 -0.01525 0.17226 0.22964 1.17424 0.81414 0.72038 0.65318 0.86123 0.91464 0.90110 0.06935 0.14558 0.13633 1.17427 0.81390 0.71374 0.73287 0.86209 0.86402 0.91362 0.08367 0.10255 0.20969 1.17430 0.81412 0.72054 0.66664 0.82218 0.90482 0.92544 0.03167 0.19510 0.17635 1.17440 0.81379 0.75101 0.43699 0.77536 0.89451 0.90878 0.21077 -0.14113 -0.18377 1.17440 0.81379 0.75301 0.41365 0.87632 0.80448 0.89775 -0.11922 0.13807 -0.19180 1.17431 0.81420 0.73899 0.70442 0.89019 0.87075 0.90791 0.15260 0.13429 0.15879 1.17429 0.81423 0.73823 0.71017 0.98162 0.74877 0.94226 0.19893 0.06161 0.18171 1.17429 0.81423 0.73832 0.71077 0.95703 0.98686 0.72952 0.18695 0.21574 0.04712 1.17436 0.81381 0.75254 0.46592 0.79022 0.91085 0.90085 0.20191 -0.13955 -0.22478 1.17435 0.81382 0.75306 0.45895 0.88518 0.82764 0.89380 -0.05905 0.12919 -0.22917 1.17439 0.81399 0.75265 0.54713 0.77401 0.91785 0.92371 0.25269 0.10917 0.18071 1.17438 0.81399 0.75267 0.55731 0.88878 0.80841 0.91974 0.12998 0.20200 0.20705 1.17438 0.81397 0.74625 0.58214 0.82624 0.87596 0.90869 0.20558 0.20512 0.09959 1.17440 0.81394 0.74932 0.58567 0.82359 0.85944 0.92131 0.22374 0.14404 0.12149 1.17440 0.81399 0.75292 0.57172 0.76516 0.90592 0.93630 0.24583 0.07782 0.18597 1.17440 0.81399 0.75382 0.57180 0.87612 0.80044 0.93058 0.10382 0.19697 0.19580 1.17442 0.81413 0.75502 0.53838 0.76420 0.90968 0.92898 0.23748 0.03310 0.09171 1.17442 0.81412 0.75658 0.53725 0.87851 0.80551 0.91721 0.07963 0.20346 0.06714 1.17441 0.81413 0.75365 0.54861 0.76554 0.93499 0.90652 0.22860 0.14886 -0.02302 1.17441 0.81412 0.75444 0.54885 0.89959 0.80654 0.90146 0.16259 0.18976 -0.00491 0.51172 0.22063 0.51147 0.21548 0.51067 0.24389 0.51343 0.25865 0.51752 0.27148 0.51204 0.25890 0.51144 0.24800 0.50722 0.22409 0.50714 0.22353 0.50686 0.22915 0.50708 0.23366 0.50732 0.22473 0.50732 0.21455 0.50802 0.20885 0.50750 0.22296 0.50706 0.23383 0.51639 0.24111 0.51654 0.24553 0.51557 0.26445 0.51521 0.26235 0.51532 0.23454 0.51539 0.23829 0.51452 0.24359 0.51446 0.24445 0.51441 0.24177 0.51434 0.24125 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.107313 -0.367889 -0.390172 -0.470425 -0.431179 0.359295 0.439571 -0.546439 -0.551816 -0.560820 0.353876 0.352243 -0.446290 -0.454310 -0.437904 -0.416937 -0.430027 -0.417724 -0.247097 -0.233818 -0.252291 -0.246849 0.267649 0.273047 0.245440 0.227922 0.211004 0.229058 0.240562 0.268690 0.269332 0.263987 0.259256 0.267949 0.278128 0.283126 0.269541 0.259113 0.242498 0.237925 0.219987 0.222447 0.250136 0.246324 0.241886 0.241087 0.243816 0.244404 1.00000 6.90852874e+00 -1.77852499e+00 -4.19809024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.5597 -4.5206 -1.0670 18.1636 -30.8332 -110.6431 -112.1835 -11.6805 -2.7746 -1.3197 53.7201 -26.0899 -27.6302 -11.6805 -2.7746 -1.3197 350.6561 41.5005 -10.7026 24.5655 -143.8715 -43.5786 -8.0257 4.4339 2.2298 15.9854 -4115.0954 -2507.6653 -1072.0274 -296.1453 -65.2117 -105.1830 -79.6299 48.9301 -81.0943 -1321.4891 -1149.6441 -592.2800 -13.9711 -14.0492 -12.7477 0 -869.1499582 3.216E-9 1.849E-5 39.9395697,-19.3971751,-20.5423946,-8.6841993,-2.0628106,-0.9812006 C01 [X(C21H26N1)] 6.4135364 -1.6455025 -0.4552976 @ -0.000031669 -0.000003599 0.000002699 -0.000034988 -0.000031729 -0.000008661 0.000029463 0.000027505 0.000027216 -0.000045284 0.000021115 -0.000016301 0.000022616 -0.000054558 -0.000028682 -0.000001706 -0.000012682 -0.000001227 0.000014319 0.000000159 -0.000001650 0.000056230 -0.000068896 -0.000058121 -0.000011392 0.000064452 -0.000031044 0.000006864 0.000011435 0.000084991 0.000015678 0.000023264 0.000017547 -0.000001630 -0.000021336 0.000000145 -0.000005755 0.000024539 -0.000022260 -0.000009006 -0.000000683 -0.000020381 -0.000012069 0.000004743 0.000009132 -0.000019790 0.000014900 0.000018253 -0.000012722 -0.000020525 0.000007324 0.000011783 0.000016018 0.000009241 -0.000012295 -0.000003972 -0.000019081 0.000000411 0.000015190 -0.000019252 0.000008432 -0.000020722 0.000017328 0.000021398 -0.000007189 0.000014243 0.000014416 0.000001812 0.000009993 0.000009150 0.000012648 -0.000010289 0.000003879 -0.000004905 -0.000006082 0.000006998 0.000002903 0.000001076 0.000000844 -0.000004800 0.000011038 0.000004188 0.000017577 0.000005422 -0.000004791 0.000010041 0.000017415 -0.000004177 0.000003083 -0.000004096 0.000000534 0.000007978 -0.000002756 -0.000004764 0.000003079 0.000008536 0.000007660 -0.000008083 0.000002710 -0.000007997 -0.000006203 0.000002642 -0.000007060 0.000005473 0.000017916 -0.000013124 0.000003354 -0.000010175 0.000000928 -0.000007270 -0.000014852 -0.000000980 0.000000940 -0.000013858 -0.000001924 -0.000000524 -0.000005417 -0.000001669 0.000002093 -0.000007118 -0.000002118 -0.000002896 0.000004465 0.000003790 0.000001522 0.000003748 0.000003095 -0.000001921 0.000007434 0.000001696 -0.000004576 0.000004837 0.000003782 -0.000007497 -0.000003834 0.000006453 -0.000004135 -0.000007378 -0.000010088 -0.000004883 0.000004649 0.000002390 0.000007760 0.000002515 266.23139999999984 AuxInfo=1/0/N:8,9,10,21,22,19,20,3,17,18,13,14,5,15,16,2,11,12,6,7,4,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.4/rA:48N4CCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;s4;s1;s1;s1;s6;s7;s6;s7;s11;s12s15;s11;s12;s13;s14;s17s19;s18s20;s2;s2;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000179649 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H26N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.23139999999984 1 1 AuxInfo=1/0/N:8,9,10,21,22,19,20,3,17,18,13,14,5,15,16,2,11,12,6,7,4,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.4/rA:48N4CCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;s4;s1;s1;s1;s6;s7;s6;s7;s11;s12s15;s11;s12;s13;s14;s17s19;s18s20;s2;s2;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1483.inp" -scrdir="/scratch/" chk=000179649-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 000179649 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000059 0.079555 0.024915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.918823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.1838329427 272 632 272 79 79 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 0 266.23139999999984 AuxInfo=1/0/N:8,9,10,21,22,19,20,3,17,18,13,14,5,15,16,2,11,12,6,7,4,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.4/rA:48N4CCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;s4;s1;s1;s1;s6;s7;s6;s7;s11;s12s15;s11;s12;s13;s14;s17s19;s18s20;s2;s2;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560887 0.000000 2.618555 1.533223 0.000000 5.198426 3.930130 2.590183 0.000000 3.951442 2.519021 1.550717 1.566600 0.000000 5.409877 4.432524 3.019058 1.529914 2.569230 0.000000 6.467252 5.055405 3.928047 1.529570 2.537049 2.568687 0.000000 1.528037 2.500673 3.912216 6.421286 5.011298 6.773235 7.541628 0.000000 1.527070 2.536986 3.151715 5.507687 4.461566 5.303071 6.820077 2.486164 0.000000 1.525931 2.537771 3.058630 5.537584 4.532654 5.755563 6.918712 2.488230 2.494225 0.000000 5.732813 4.824376 3.681479 2.593931 3.214186 1.433711 3.219491 6.997639 5.328443 6.363830 0.000000 6.983989 5.550908 4.642099 2.592201 3.188953 3.210027 1.432934 7.935433 7.183600 7.690803 3.223593 0.000000 5.753653 5.057654 3.568799 2.536981 3.584339 1.417317 3.658976 7.232998 5.576265 5.769098 2.456301 4.501924 0.000000 7.387969 5.966963 4.851039 2.534573 3.532599 3.665375 1.415672 8.427838 7.916818 7.651189 4.518846 2.455468 4.440108 0.000000 6.103037 5.026505 4.186838 3.087391 3.367677 2.568320 3.187570 7.147411 5.764856 6.995045 1.469805 2.570310 3.834425 4.568358 0.000000 6.642357 5.343275 4.580631 3.086483 3.361402 3.178725 2.568925 7.561255 6.573930 7.547810 2.565943 1.469077 4.555805 3.834560 1.376142 0.000000 6.269477 5.663836 4.584065 3.879286 4.468691 2.458949 4.583455 7.573309 5.547086 6.841639 1.428558 4.556644 2.801789 5.810115 2.473080 3.753377 0.000000 8.241302 6.753865 5.949546 3.877879 4.434000 4.573543 2.458052 9.083507 8.516719 8.964988 4.556321 1.427561 5.789607 2.802547 3.756194 2.469071 5.807867 0.000000 6.328742 5.894903 4.527174 3.852038 4.758383 2.472630 4.896297 7.827137 5.830990 6.337734 2.857225 5.523772 1.412437 5.738926 4.321102 5.308449 2.438594 6.799919 0.000000 8.593895 7.111333 6.122337 3.848450 4.701219 4.898020 2.468842 9.527539 9.144211 8.938990 5.537650 2.853766 5.732162 1.411753 5.318824 4.317903 6.818302 2.437144 6.959864 0.000000 6.555207 6.153120 4.955607 4.377882 5.114766 2.853849 5.276087 7.971420 5.799195 6.839718 2.477864 5.548440 2.441137 6.329850 3.784850 4.981497 1.407465 6.811677 1.415288 7.442755 0.000000 8.970374 7.451075 6.588358 4.375635 5.066838 5.270787 2.851470 9.818822 9.407120 9.529435 5.554783 2.475419 6.313327 2.441514 4.988111 3.780907 6.820235 1.406611 7.430261 1.414683 7.658191 0.000000 2.141532 1.105135 2.187714 4.297049 2.846314 5.095710 5.268864 2.605301 3.451610 2.781164 5.636160 5.844544 5.728144 5.974876 5.758576 5.853031 6.599192 6.914688 6.704716 7.043291 7.084672 7.456424 0.000000 2.138713 1.105157 2.181803 4.172388 2.695655 4.606907 5.104363 2.689686 2.686235 3.454780 4.690351 5.308973 5.450874 6.153507 4.601098 4.886871 5.537323 6.461409 6.220859 7.181953 6.245527 7.309720 1.791255 0.000000 2.842555 2.194837 1.105438 2.776110 2.161193 2.596865 4.195499 4.266195 2.805207 3.321511 3.045809 4.791355 3.016867 5.270163 3.773353 4.484311 3.694553 6.186814 3.713539 6.565491 3.997531 6.954154 3.110507 2.595846 0.000000 2.961874 2.190393 1.106768 2.823223 2.180520 3.336139 4.217565 4.283103 3.681241 2.824671 4.308636 5.195050 3.523265 4.879528 5.014600 5.364474 5.151419 6.457893 4.551490 6.216989 5.266324 6.900826 2.496380 3.103638 1.786340 0.000000 5.376891 4.213490 2.811301 1.108382 2.159646 2.132602 2.132348 6.641210 5.841451 5.413270 3.464214 3.462760 2.539749 2.538370 4.156700 4.155556 4.587516 4.587375 3.950369 3.948868 4.791287 4.790927 4.429461 4.703307 3.131125 2.591765 0.000000 4.290038 2.778288 2.197379 2.178822 1.107485 3.501956 2.721915 5.138989 5.099930 4.780746 4.236069 3.451357 4.443166 3.353473 4.241145 3.930140 5.540053 4.450252 5.711699 4.400011 6.169920 4.858975 2.656640 3.026136 3.088363 2.528777 2.452581 0.000000 4.154963 2.728126 2.184615 2.193982 1.105439 2.878276 2.770354 5.057864 4.463483 5.049126 3.007875 2.886137 4.112540 3.970811 2.722958 2.671950 4.271288 4.113544 5.121970 4.946648 5.179331 4.999459 3.185249 2.436543 2.519932 3.093336 3.076295 1.782560 0.000000 2.155917 2.733293 4.148355 6.565806 5.124029 7.137217 7.607463 1.100602 3.442867 2.699543 7.515466 8.086890 7.610545 8.341935 7.639589 7.892008 8.231746 9.151521 8.351534 9.393247 8.628213 9.757382 2.367891 3.080946 4.739439 4.355137 6.675381 5.017721 5.287331 0.000000 2.154820 2.694985 4.168911 6.509802 5.034974 6.851920 7.497021 1.100612 2.729293 3.443383 6.882228 7.693013 7.488679 8.472042 6.821073 7.189135 7.478879 8.782829 8.072035 9.483187 8.051092 9.616334 2.890898 2.414693 4.472992 4.772388 6.897178 5.189418 4.843304 1.800068 0.000000 2.158927 3.466000 4.753822 7.318112 5.978022 7.536175 8.513377 1.100897 2.695626 2.732871 7.729371 8.924500 7.864803 9.414636 7.964951 8.488615 8.151533 10.110632 8.319763 10.554395 8.440478 10.866654 3.638218 3.679906 4.959054 5.036291 7.498745 6.169266 6.041094 1.801150 1.801229 0.000000 2.152301 3.488570 4.154435 6.539751 5.529672 6.268321 7.888937 2.700787 1.100935 2.718786 6.288499 8.276006 6.394486 8.961583 6.780876 7.643475 6.352942 9.615132 6.506322 10.210672 6.467400 10.501232 4.269071 3.682473 3.794696 4.531237 6.803139 6.132133 5.563506 3.698159 3.072428 2.440991 0.000000 2.153109 2.741619 3.480366 5.629361 4.507409 5.418025 6.791235 2.713811 1.100525 3.447255 5.188406 6.934909 5.916017 7.985412 5.368924 6.159660 5.424455 8.216174 6.163064 9.120395 5.912972 9.217709 3.685941 2.424130 3.121939 4.254529 6.149333 5.171223 4.237769 3.727094 2.492186 3.036042 1.802232 0.000000 2.159480 2.784670 2.816056 4.924527 4.146986 4.502553 6.314700 3.445167 1.098535 2.727545 4.571349 6.752318 4.620095 7.420994 5.234120 6.163871 4.672640 8.141795 4.772118 8.701749 4.780183 9.017380 3.797013 3.061436 2.153351 3.277018 5.227889 4.940080 4.250400 4.284682 3.733311 3.703869 1.798936 1.798361 0.000000 2.155862 2.810499 2.743493 4.993304 4.260324 5.048242 6.459336 3.443874 2.696639 1.098712 5.756034 7.322864 4.865972 7.181363 6.578970 7.217254 6.152649 8.645975 5.379868 8.531320 5.993538 9.186902 3.236488 3.770902 2.805878 2.317403 4.785412 4.655201 4.891091 3.724884 4.281312 3.713815 3.025562 3.708211 2.465701 0.000000 2.153657 2.718528 3.289526 5.626238 4.581083 6.108640 6.908253 2.747123 3.447884 1.100755 6.861484 7.765504 6.172659 7.473659 7.426848 7.802855 7.505227 8.950745 6.921353 8.711828 7.542569 9.381555 2.511439 3.722005 3.854221 2.867085 5.378328 4.573115 5.206727 2.495641 3.733703 3.135304 3.735915 4.280032 3.717481 1.799924 0.000000 2.151588 3.487646 4.099143 6.582979 5.596466 6.683355 7.987623 2.675971 2.746212 1.101085 7.214133 8.730981 6.599344 8.739025 7.872698 8.508431 7.543867 10.021990 7.006624 10.035243 7.455897 10.617365 3.734269 4.271195 4.216558 3.885894 6.458538 5.870441 6.050259 2.981528 3.697657 2.454216 2.508115 3.741401 3.111548 1.799433 1.802115 0.000000 5.913892 5.228423 3.713528 2.712355 3.789198 2.171067 3.834288 7.392457 5.959418 5.681493 3.447227 4.937036 1.097384 4.302798 4.728536 5.259875 3.899170 6.143495 2.172294 5.641177 3.433512 6.446551 5.736978 5.800415 3.407454 3.342954 2.241887 4.444978 4.549057 7.640398 7.774743 8.022457 6.737028 6.440386 5.043977 4.734332 5.938134 6.527768 0.000000 7.322269 5.994389 4.813092 2.711663 3.733318 3.853400 2.171224 8.411467 7.944026 7.365799 4.964149 3.447153 4.321887 1.096931 5.277370 4.730747 6.177471 3.899408 5.668614 2.170845 6.481243 3.432691 5.930828 6.370954 5.288758 4.591573 2.242026 3.483647 4.425424 8.260553 8.595963 9.356278 8.936007 8.160248 7.415957 6.839907 7.112883 8.438653 3.917314 0.000000 6.411178 5.489703 4.853473 4.134412 4.220150 3.488450 4.266872 7.356538 5.865238 7.433868 2.172475 3.503225 4.625650 5.641718 1.099375 2.105505 2.621180 4.522118 4.855120 6.314421 4.026962 5.842187 6.303481 4.909462 4.324221 5.769695 5.198343 5.108269 3.433557 7.959394 6.915702 8.103591 6.813986 5.312393 5.397885 7.078205 7.966071 8.222287 5.601673 6.373973 0.000000 7.261951 5.972689 5.421727 4.132224 4.208479 4.258814 3.485179 8.024691 7.164486 8.299274 3.499602 2.169113 5.630238 4.619780 2.104278 1.099284 4.521132 2.612145 6.305557 4.844707 5.837520 4.016392 6.445225 5.353729 5.353347 6.279619 5.196028 4.662488 3.360550 8.362895 7.518000 8.957738 8.218049 6.608687 6.864653 8.064362 8.551951 9.233358 6.357115 5.596699 2.341368 0.000000 6.803964 6.253539 5.354289 4.763387 5.205733 3.448946 5.309575 7.996853 5.933360 7.528304 2.178265 5.013820 3.898260 6.588812 2.647443 3.961682 1.096727 6.159215 3.431261 7.478183 2.169268 7.293963 7.227935 5.959208 4.454415 6.039976 5.570366 6.270606 4.806974 8.731352 7.777404 8.539415 6.690988 5.638698 5.151912 6.923536 8.248119 8.171186 4.995616 7.068232 2.335483 4.498975 0.000000 8.802167 7.339735 6.658981 4.761662 5.174323 5.298166 3.448205 9.559514 8.983266 9.656480 5.010755 2.178005 6.566711 3.899002 3.962198 2.643136 6.156384 1.096530 7.457218 3.430096 7.282326 2.168592 7.544589 6.900235 6.830833 7.280624 5.569806 5.242543 4.655988 9.679753 9.144540 10.579428 10.075219 8.560374 8.657684 9.387626 9.693627 10.686270 7.033829 4.995894 4.497325 2.325822 6.321756 0.000000 6.883178 6.606106 5.251830 4.715126 5.631767 3.460330 5.779965 8.402698 6.383245 6.678689 3.952127 6.514721 2.179877 6.472177 5.414980 6.382118 3.434569 7.756361 1.095165 7.703782 2.184248 8.284884 7.381747 7.042792 4.467490 5.094327 4.610627 6.526047 6.098554 8.913109 8.752576 8.805338 6.931965 6.842758 5.295959 5.644838 7.263939 7.251447 2.501777 6.257895 5.928966 7.387850 4.340176 8.453249 0.000000 9.368463 7.903195 6.919396 4.710865 5.566219 5.787097 3.456326 10.284099 10.008597 9.598522 6.534774 3.948675 6.472982 2.178280 6.395746 5.412321 7.784020 3.432778 7.713749 1.094972 8.308472 2.183031 7.736921 8.055113 7.422874 6.884034 4.608447 5.151636 5.914620 10.066184 10.299070 11.308673 11.056306 10.046804 9.567135 9.185499 9.281885 10.693410 6.235702 2.498796 7.400171 5.917711 8.483725 4.338774 8.365995 0.000000 7.248902 7.011598 5.899782 5.472372 6.162894 3.948900 6.348479 8.638830 6.328839 7.507394 3.465979 6.552881 3.437588 7.390166 4.645159 5.894300 2.174274 7.775952 2.183567 8.471467 1.095069 8.648284 7.987803 7.080035 4.883251 6.200405 5.861800 7.230946 6.183762 9.369008 8.715992 9.005271 6.863897 6.435003 5.306288 6.653924 8.291345 8.007745 4.342807 7.534672 4.695040 6.667812 2.497918 8.178252 2.522579 9.327305 0.000000 9.977656 8.442672 7.644213 5.469654 6.111246 6.343699 3.946221 10.761426 10.433785 10.562455 6.560378 3.463771 7.373636 3.437290 5.901584 4.641277 7.786731 2.173523 8.459272 2.182826 8.649995 1.094785 8.398672 8.257493 8.028819 7.960885 5.860990 5.840674 5.993250 10.665799 10.516946 11.824098 11.531118 10.203867 10.074503 10.250526 10.380259 11.652246 7.498580 4.340902 6.673041 4.683834 8.192618 2.497587 9.302725 2.521002 9.611768 0.000000 C21H26N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:8,9,10,21,22,19,20,3,17,18,13,14,5,15,16,2,11,12,6,7,4,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.4/rA:48N4CCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;s4;s1;s1;s1;s6;s7;s6;s7;s11;s12s15;s11;s12;s13;s14;s17s19;s18s20;s2;s2;s3;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748964 0.1753509 0.1445083 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= 15034 LenP2D= 47161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.33D-04 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= 262 263 263 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -868.816538091450 -868.922127862012 -0.105589770562 -869.131037810807 -0.208909948795 -869.142721396790 -0.011683585983 -869.149138801817 -0.006417405028 -869.149531306880 -0.000392505063 -869.149587270107 -0.000055963226 -869.149592219648 -0.000004949541 -869.149896019859 -0.000303800211 -869.149902444599 -0.000006424740 -869.149900095381 0.000002349218 -869.149902983481 -0.000002888100 -869.149902994695 -0.000000011213 -869.149902995652 -0.000000000957 -869.149902995712 -0.000000000060 -869.149902995736 -0.000000000024 -869.149902996 16 8.644379938947e+02 -5.483509352078e+03 2.006737622245e+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= 780000000 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= 1.52D-14 1.00D-09 XBig12= 4.38D+02 1.38D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.86D+01 1.43D+00. 144 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.00D-01 3.97D-02. 144 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.21D-04 7.25D-04. 73 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.78D-08 8.61D-06. 5 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.53D-12 8.39D-08. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.47D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 657 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.519 -65.282 244.682 6.752 4.668 212.842 400.035 -167.170 469.091 21.416 15.341 464.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8383.400S Sat Oct 7 12:41:18 2017 -14.28402 -10.10116 -10.10042 -10.09907 -10.09796 -10.03487 -10.00898 -10.00814 -10.00313 -10.00277 -9.99735 -9.99562 -9.99075 -9.99042 -9.98987 -9.98965 -9.98939 -9.98888 -9.98185 -9.98134 -9.98117 -9.97905 -1.08301 -0.88379 -0.86393 -0.85719 -0.83533 -0.83405 -0.81608 -0.80678 -0.77238 -0.76849 -0.75648 -0.73420 -0.72067 -0.69218 -0.65934 -0.65339 -0.63380 -0.62604 -0.62485 -0.61870 -0.61096 -0.59169 -0.57960 -0.56800 -0.54753 -0.53822 -0.53138 -0.51987 -0.51899 -0.51420 -0.51335 -0.51320 -0.51014 -0.50240 -0.49465 -0.48548 -0.48074 -0.47174 -0.46303 -0.45787 -0.45274 -0.44422 -0.43537 -0.42372 -0.41570 -0.41303 -0.40554 -0.40408 -0.38613 -0.37957 -0.37465 -0.36906 -0.35197 -0.31691 -0.30874 -0.29777 -0.27035 -0.15995 -0.13639 -0.12511 -0.11094 -0.11045 -0.08509 -0.08224 -0.08041 -0.07789 -0.05755 -0.04683 -0.04217 -0.03206 -0.02012 -0.00993 -0.00735 -0.00594 0.00733 0.01037 0.01262 0.01775 0.02542 0.02829 0.03220 0.03347 0.04298 0.04632 0.04714 0.05584 0.05829 0.06201 0.06631 0.06873 0.07323 0.07727 0.08410 0.08741 0.09544 0.10018 0.10445 0.10639 0.11741 0.12290 0.12528 0.12973 0.13577 0.14313 0.14797 0.15012 0.15547 0.16261 0.16423 0.16865 0.17841 0.17994 0.18106 0.18198 0.19242 0.20117 0.20452 0.21069 0.21593 0.21682 0.22567 0.23264 0.24093 0.24575 0.24745 0.25139 0.25680 0.26472 0.26844 0.27864 0.28163 0.28655 0.29446 0.29464 0.29639 0.30052 0.30504 0.31612 0.31795 0.32111 0.32479 0.32948 0.33731 0.34350 0.35094 0.35660 0.36697 0.37282 0.38201 0.38734 0.39362 0.41075 0.41558 0.43506 0.43941 0.44977 0.46385 0.46648 0.47703 0.48125 0.49213 0.50342 0.51045 0.51907 0.53050 0.53988 0.54257 0.55280 0.56004 0.58239 0.60956 0.61691 0.62379 0.63607 0.64718 0.66019 0.67020 0.69522 0.71521 0.74658 0.76357 0.77167 0.77396 0.77654 0.78316 0.82393 0.83956 0.84642 0.85520 0.85814 0.86768 0.88453 0.88738 0.89083 0.91478 0.91683 0.92897 0.93126 0.93617 0.94656 0.94862 0.96980 0.97929 0.98583 0.99972 1.02936 1.04423 1.04722 1.05783 1.07148 1.08430 1.09501 1.10258 1.11479 1.12054 1.14806 1.15602 1.17247 1.17836 1.22690 1.23623 1.25057 1.27175 1.34895 1.35352 1.40235 1.42368 1.46449 22.21506 22.33118 22.34457 22.40904 22.41267 22.41668 22.42962 22.48549 22.49346 22.50178 22.50897 22.51371 22.56679 22.60160 22.60456 22.61420 22.63436 22.63770 22.67775 22.70037 22.71769 31.29174 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.107118 -0.367867 -0.390215 -0.470120 -0.431225 0.358887 0.439413 -0.546421 -0.552040 -0.560809 0.353986 0.352223 -0.446089 -0.454245 -0.437799 -0.416874 -0.430005 -0.417704 -0.247094 -0.233846 -0.252329 -0.246837 0.267638 0.273047 0.245459 0.227924 0.210943 0.229037 0.240536 0.268686 0.269319 0.263965 0.259281 0.267987 0.278178 0.283109 0.269533 0.259091 0.242468 0.237874 0.219954 0.222441 0.250147 0.246311 0.241868 0.241109 0.243818 0.244403 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C -0.107118 0.172817 0.083168 -0.259177 0.038348 0.358887 0.439413 0.255549 0.253407 0.250924 0.353986 0.352223 -0.203620 -0.216371 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7740 27.6874 38.9181 53.0713 84.8395 89.1803 101.9628 128.4006 148.9283 182.5481 195.3428 217.1195 235.6635 248.0687 263.7295 277.1221 299.8370 325.0636 327.2062 340.3844 385.4982 390.2164 400.9104 429.3952 457.6639 469.1117 478.6778 498.3355 520.9440 533.5312 577.1390 588.0723 614.8352 640.4471 690.9173 707.9077 724.3180 735.1304 752.9572 754.2580 772.8612 776.5781 798.5697 816.7701 832.6108 858.9499 873.6709 885.7568 891.9479 902.1330 935.4963 941.9529 957.1239 959.3903 987.0821 993.3565 996.9614 998.3402 1036.9217 1041.2913 1043.4140 1046.6737 1058.9038 1067.8372 1094.2722 1109.4594 1120.9383 1123.6531 1161.4853 1166.8005 1177.6025 1179.5837 1193.5815 1210.4235 1214.4977 1223.3335 1237.1798 1238.6063 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