Gaussian 09 GINC-KIMIK2027 CBGUSER 000280763 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.25439999999975 0 1 AuxInfo=1/0/N:10,27,28,11,12,7,8,15,17,16,18,19,21,20,22,5,25,26,13,14,23,24,6,9,3,4,1,2/E:(2,3)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:52OOO1O1CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s7;s8s11;s9;s9;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1s3;s2s4;s25;s26;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2844.inp" -scrdir="/scratch/" chk=000280763.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 000280763 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 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 26 27 27 27 28 28 28 23 25 24 26 25 26 6 7 10 29 8 9 11 30 31 12 32 33 13 14 34 35 36 12 37 38 15 17 16 18 19 39 20 40 21 41 22 42 23 43 24 44 23 45 24 46 27 28 47 48 49 50 51 52 1.4013 1.3911 1.4012 1.3912 1.2022 1.2022 1.5169 1.5444 1.5342 1.1209 1.5073 1.3478 1.4979 1.111 1.1079 1.4993 1.1143 1.1145 1.4812 1.4819 1.0954 1.095 1.0968 1.336 1.0881 1.089 1.4028 1.4069 1.4025 1.4071 1.3979 1.09 1.398 1.0897 1.3925 1.0897 1.3923 1.09 1.3953 1.0925 1.3952 1.0925 1.405 1.0876 1.4051 1.0876 1.4887 1.4887 1.103 1.102 1.1021 1.103 1.102 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 23 24 6 6 6 7 7 10 5 5 8 5 5 5 11 11 30 6 6 6 12 12 32 6 6 13 5 5 5 34 34 35 7 7 12 8 8 11 9 9 15 9 9 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 3 2 2 4 25 25 25 47 47 48 26 26 26 50 50 51 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 7 10 29 10 29 29 8 9 9 11 30 31 30 31 31 12 32 33 32 33 33 13 14 14 34 35 36 35 36 36 12 37 37 11 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 23 43 43 24 44 44 23 45 45 24 46 46 19 21 21 20 22 22 3 27 27 4 28 28 47 48 49 48 49 49 50 51 52 51 52 52 124.2795 124.286 110.3944 109.5028 109.9017 111.5694 107.5062 107.9074 116.3262 122.2946 121.356 112.9149 109.2827 109.4678 108.7222 110.3821 105.8167 114.4969 108.4952 110.2824 109.2578 108.7007 105.1944 123.5747 122.9384 113.4867 111.2266 111.1952 111.3468 107.631 107.8144 107.4406 122.5358 115.4553 122.0052 123.5161 114.5635 121.9202 120.1902 119.8532 119.9497 120.1688 119.8966 119.9308 120.6734 119.7952 119.5314 120.6917 119.8174 119.4907 120.3618 119.6621 119.9759 120.3713 119.6483 119.9803 118.0685 120.6374 121.2938 118.0657 120.6394 121.2946 118.3157 121.7022 119.9815 118.32 121.6966 119.9827 125.344 112.0172 122.6301 125.3539 112.0183 122.6196 123.6005 106.8079 129.5915 123.5929 106.8066 129.6004 112.6474 110.6762 110.6531 107.7101 107.6743 107.2627 112.6475 110.6789 110.6575 107.7053 107.6717 107.2627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 26 26 24 24 7 7 10 10 29 29 6 6 6 10 10 10 29 29 29 6 6 6 7 7 7 29 29 29 5 5 5 9 9 9 5 5 8 8 5 5 30 30 31 31 6 6 32 32 33 33 6 6 14 14 6 6 13 13 7 7 37 37 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 23 23 25 25 24 24 26 26 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 19 21 3 27 20 22 4 28 8 9 8 9 8 9 11 30 31 11 30 31 11 30 31 34 35 36 34 35 36 34 35 36 12 32 33 12 32 33 13 14 13 14 12 37 12 37 12 37 11 38 11 38 11 38 15 17 15 17 16 18 16 18 8 38 8 38 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 47 48 49 47 48 49 50 51 52 50 51 52 8.4622 -172.5894 0.2005 -179.8964 8.2877 -172.7302 0.2043 -179.8952 -49.8791 131.8525 73.3345 -104.9339 -168.2974 13.4342 46.0767 -75.0602 169.4761 -75.9267 162.9364 47.4727 165.9496 44.8126 -70.651 55.1973 175.1392 -65.0792 177.7135 -62.3446 57.4369 -64.4037 55.5382 175.3197 28.0437 -94.2734 151.002 -153.6704 84.0125 -30.7121 -1.7126 178.1393 -179.8951 -0.0433 -23.1189 157.562 98.3355 -80.9836 -146.0108 34.6701 -2.0026 177.8097 119.899 -60.2887 -125.8105 54.0018 -79.8571 101.1004 100.2785 -78.7641 -76.4152 104.2937 103.4502 -75.8408 0.1501 -179.6488 179.4251 -0.3737 -179.2972 0.7006 -0.2556 179.7422 179.4148 -0.4192 0.3699 -179.4641 -179.4967 0.3874 -0.2059 179.6782 179.6606 -0.2216 0.3679 -179.5144 0.0591 -179.7565 -179.9387 0.2457 0.0007 -179.8219 -179.8838 0.2936 -0.2823 -179.9856 179.5512 -0.1521 -0.3164 179.9907 179.5655 -0.1274 178.8685 0.0262 -1.3171 179.8405 178.9274 0.0477 -1.2512 179.8691 -178.8959 0.0856 0.8126 179.7941 -178.9044 0.11 0.794 179.8084 0.1995 -120.4491 120.7858 -179.9053 59.4462 -59.319 0.1846 -120.4598 120.7706 -179.923 59.4327 -59.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 18586 LenP2D= 56472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.49D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00331 0.00671 0.00703 0.00915 0.01014 0.01036 0.01187 0.01248 0.01444 0.01672 0.01678 0.01689 0.01802 0.01806 0.01836 0.01880 0.01982 0.02017 0.02029 0.02045 0.02059 0.02079 0.02091 0.02100 0.02104 0.02108 0.02119 0.02124 0.02133 0.02136 0.02141 0.02173 0.02292 0.03484 0.03841 0.03923 0.04277 0.04612 0.04694 0.05101 0.05419 0.05436 0.05615 0.06068 0.06777 0.07360 0.07367 0.07619 0.07713 0.09392 0.09753 0.10011 0.10668 0.14613 0.14907 0.15933 0.15989 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16018 0.16027 0.16043 0.16193 0.16397 0.16424 0.16484 0.20779 0.21889 0.21999 0.22079 0.22800 0.22972 0.23896 0.23993 0.24240 0.24632 0.24970 0.24986 0.25000 0.25000 0.25007 0.25035 0.25285 0.25837 0.27416 0.28871 0.29013 0.30075 0.30511 0.31542 0.31816 0.32180 0.32198 0.32368 0.32545 0.32828 0.33355 0.33362 0.33449 0.33457 0.33468 0.33479 0.33592 0.33840 0.34026 0.34109 0.34194 0.34255 0.34350 0.34526 0.34803 0.34807 0.34846 0.34861 0.34937 0.35010 0.35057 0.35093 0.35321 0.39879 0.41238 0.41435 0.41708 0.42490 0.43082 0.44880 0.44986 0.45205 0.45329 0.45387 0.46028 0.46136 0.46575 0.47115 0.48400 0.50951 0.55881 0.58768 0.65240 0.90085 1.03743 RFO step: Lambda=-3.80077171D-07. 1 2 3 0.00129592 0.00000142 0.00000000 0.00000097 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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2.07569 2.08938 2.11805 2.07574 2.19952 1.97393 2.10966 2.20014 1.97420 2.10881 2.17756 1.91252 2.19310 2.17752 1.91213 2.19353 1.94740 1.90560 1.90596 1.91575 1.91663 1.87086 1.94667 1.90583 1.90622 1.91550 1.91705 1.87098 0.03280 -3.12157 -0.00603 3.13565 0.01348 -3.13685 -0.00586 3.13517 -1.02250 2.12091 1.11688 -2.02290 -3.11015 0.03326 0.78497 -1.34511 2.91687 -1.35035 2.80275 0.78154 2.88418 0.75410 -1.26711 0.96321 3.04656 -1.15121 3.10162 -1.09822 0.98720 -1.11882 0.96453 3.04995 0.70656 -1.41040 2.84422 -2.43683 1.72939 -0.29918 -0.14762 2.99593 2.99595 -0.14368 -0.29011 2.85364 1.84579 -1.29364 -2.41677 0.72698 -0.18469 2.95261 1.95681 -1.18908 -2.33197 0.80533 -0.93947 2.24937 2.20031 -0.89404 -0.83783 2.34647 2.30558 -0.79331 -0.01873 3.12731 3.12066 -0.01648 -3.11829 -0.00289 -0.02271 3.09269 3.12488 -0.02303 0.02857 -3.11934 -3.11748 -0.00476 -0.01741 3.09531 3.12584 -0.02295 0.02507 -3.12372 0.00301 3.13813 -3.11245 0.02266 0.00041 3.13394 -3.11254 0.02099 -0.01488 3.12904 3.13304 -0.00623 -0.01579 3.12839 3.13300 -0.00600 3.13958 0.01168 0.00446 -3.12345 -3.14127 0.00969 0.00837 -3.12386 -3.13543 -0.00587 0.00389 3.13345 -3.13551 -0.00215 0.00355 3.13691 0.00776 -2.11294 2.12980 -3.13374 1.02874 -1.01170 0.01421 -2.10585 2.13647 -3.12795 1.03517 -1.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000030 0.007883 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.491062e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 26 27 27 27 28 28 28 23 25 24 26 25 26 6 7 10 29 8 9 11 30 31 12 32 33 13 14 34 35 36 12 37 38 15 17 16 18 19 39 20 40 21 41 22 42 23 43 24 44 23 45 24 46 27 28 47 48 49 50 51 52 1.4318 1.4107 1.4316 1.4109 1.2488 1.2488 1.53 1.5571 1.5567 1.1033 1.5264 1.3793 1.517 1.1108 1.1092 1.5224 1.1136 1.1054 1.5033 1.5017 1.1051 1.1059 1.1043 1.3577 1.0988 1.0987 1.42 1.423 1.4205 1.4242 1.4128 1.0958 1.4124 1.0955 1.4065 1.0953 1.4061 1.0952 1.4143 1.09 1.4142 1.09 1.4135 1.0941 1.4136 1.0942 1.5136 1.5136 1.0987 1.104 1.1039 1.0986 1.1041 1.1039 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 23 24 6 6 6 7 7 10 5 5 8 5 5 5 11 11 30 6 6 6 12 12 32 6 6 13 5 5 5 34 34 35 7 7 12 8 8 11 9 9 15 9 9 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 3 2 2 4 25 25 25 47 47 48 26 26 26 50 50 51 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 7 10 29 10 29 29 8 9 9 11 30 31 30 31 31 12 32 33 32 33 33 13 14 14 34 35 36 35 36 36 12 37 37 11 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 23 43 43 24 44 44 23 45 45 24 46 46 19 21 21 20 22 22 3 27 27 4 28 28 47 48 49 48 49 49 50 51 52 51 52 52 125.1498 125.1389 110.5191 110.2095 109.6516 110.6095 108.5454 107.2288 113.3661 123.6387 122.9951 112.2483 109.9847 109.3196 109.3932 109.8487 105.8454 112.3181 110.7919 110.4298 108.322 109.4492 105.2671 122.6709 122.717 114.612 110.9416 109.9232 111.5661 107.9888 108.5331 107.7641 122.7543 117.5545 119.6911 123.7699 116.2315 119.9983 121.903 120.389 117.6543 122.0125 120.4246 117.5202 122.2628 118.985 118.7354 122.3496 119.2124 118.4179 121.1696 119.3489 119.4805 121.2074 119.3736 119.4178 118.351 120.9216 120.7263 118.3682 120.9435 120.6867 119.669 121.4041 118.9268 119.7147 121.3553 118.9298 126.0253 113.0972 120.8732 126.0614 113.111 120.8256 124.763 109.5814 125.6556 124.7617 109.5583 125.68 111.5774 109.1801 109.2007 109.768 109.8155 107.1938 111.5355 109.1907 109.2166 109.7565 109.8375 107.2007 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 25 25 23 23 26 26 24 24 7 7 10 10 29 29 6 6 6 10 10 10 29 29 29 6 6 6 7 7 7 29 29 29 5 5 5 9 9 9 5 5 8 8 5 5 30 30 31 31 6 6 32 32 33 33 6 6 14 14 6 6 13 13 7 7 37 37 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 23 23 25 25 24 24 26 26 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 19 21 3 27 20 22 4 28 8 9 8 9 8 9 11 30 31 11 30 31 11 30 31 34 35 36 34 35 36 34 35 36 12 32 33 12 32 33 13 14 13 14 12 37 12 37 12 37 11 38 11 38 11 38 15 17 15 17 16 18 16 18 8 38 8 38 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 47 48 49 47 48 49 50 51 52 50 51 1.9964 -178.7516 -0.3437 179.6237 0.905 -179.6102 -0.3796 179.6566 -58.5951 121.544 63.9709 -115.89 -178.2157 1.9234 44.9765 -77.0637 167.1275 -77.3555 160.6044 44.7955 165.2618 43.2216 -72.5872 55.1771 174.5461 -65.9682 177.6899 -62.941 56.5447 -64.1209 55.2482 174.7339 40.4992 -80.7895 162.9788 -139.6389 99.0724 -17.1593 -8.4991 171.6201 171.6532 -8.2277 -16.6161 163.4922 105.76 -74.1317 -138.4659 41.6424 -10.5953 169.1696 112.0982 -68.1369 -133.6278 46.1371 -53.8548 128.8738 126.0349 -51.2365 -47.9408 134.4953 132.1695 -45.3944 -1.0726 179.1709 178.8169 -0.9396 -178.6546 -0.1661 -1.3119 177.1766 179.0331 -1.3302 1.6482 -178.7151 -178.6188 -0.2754 -0.9874 177.3559 179.0952 -1.3091 1.4244 -178.9799 0.176 179.8028 -178.3161 1.3106 0.0212 179.5619 -178.3348 1.2059 -0.8575 179.2782 179.5063 -0.358 -0.8983 179.2522 179.5062 -0.3433 179.871 0.6726 0.2435 -178.9549 -180.0008 0.5511 0.4572 -178.9909 -179.6343 -0.3391 0.2334 179.5286 -179.6362 -0.1212 0.217 179.7319 0.4415 -121.0679 122.0246 -179.5914 58.8992 -58.0083 0.7143 -120.7606 122.3086 -179.249 59.2761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:10,27,28,11,12,7,8,15,17,16,18,19,21,20,22,5,25,26,13,14,23,24,6,9,3,4,1,2/E:(2,3)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:52OOO1O1CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s7;s8s11;s9;s9;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1s3;s2s4;s25;s26;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1941675 0.0953328 0.0698686 -10.03860 -9.96756 -9.96726 -9.91002 -9.90982 -9.90872 -9.90860 -9.90729 -9.90712 -9.90577 -9.90547 -9.90446 -9.90434 -9.90292 -9.90272 -9.90046 -9.89747 -9.89506 -9.89357 -9.88960 -9.88886 -9.88759 -9.87372 -1.04077 -1.04056 -0.96717 -0.96696 -0.80138 -0.78796 -0.76947 -0.73526 -0.71614 -0.70131 -0.68922 -0.68783 -0.68645 -0.66989 -0.66660 -0.62892 -0.60188 -0.59308 -0.57183 -0.56061 -0.55649 -0.53562 -0.51685 -0.51397 -0.49828 -0.45456 -0.45426 -0.45085 -0.44912 -0.43767 -0.43718 -0.43582 -0.43394 -0.43240 -0.40475 -0.39982 -0.39766 -0.39584 -0.39541 -0.39071 -0.38425 -0.38180 -0.37352 -0.37182 -0.37011 -0.36515 -0.36192 -0.35890 -0.35325 -0.35047 -0.34339 -0.33253 -0.32994 -0.32881 -0.31942 -0.31871 -0.31219 -0.30651 -0.30495 -0.30300 -0.29387 -0.29161 -0.26846 -0.26174 -0.23686 -0.23659 -0.23448 -0.23186 -0.21704 -0.21449 -0.20402 -0.19479 -0.05930 -0.05338 -0.04371 -0.03682 -0.02077 -0.01800 -0.00611 0.00401 0.06086 0.07301 0.08470 0.09580 0.09801 0.10072 0.10559 0.11273 0.11847 0.11957 0.12552 0.12865 0.13337 0.13475 0.13536 0.13681 0.13989 0.15004 0.15272 0.15575 0.15873 0.15960 0.16318 0.16488 0.16620 0.17369 0.17491 0.17498 0.17801 0.18238 0.18704 0.19244 0.19556 0.20122 0.20451 0.20801 0.21770 0.22341 0.23018 0.23474 0.23666 0.23828 0.24061 0.24208 0.25241 0.25534 0.25758 0.25956 0.26549 0.26946 0.27452 0.27701 0.28189 0.28603 0.28895 0.29112 0.29963 0.30888 0.31345 0.31911 0.32134 0.32474 0.32960 0.33300 0.34086 0.34607 0.34858 0.35069 0.36106 0.36296 0.36358 0.36848 0.37199 0.38006 0.38239 0.38757 0.39480 0.40028 0.40182 0.40654 0.40955 0.41335 0.41580 0.42158 0.42362 0.43085 0.43445 0.44198 0.44507 0.45086 0.45378 0.46339 0.47008 0.48091 0.48234 0.50066 0.50399 0.51383 0.52154 0.52979 0.53767 0.54164 0.54411 0.54947 0.55897 0.56311 0.56887 0.57250 0.57962 0.60160 0.60452 0.60644 0.62077 0.62908 0.63056 0.64398 0.65214 0.65428 0.66134 0.67827 0.69079 0.69800 0.71088 0.71523 0.72079 0.72671 0.72943 0.73715 0.74461 0.76417 0.78855 0.79276 0.79636 0.80192 0.80548 0.83636 0.84639 0.85357 0.85807 0.88198 0.88761 0.89950 0.90950 0.92405 0.93378 0.94164 0.94673 0.95671 0.96025 0.97018 0.98641 0.99682 1.00671 1.02235 1.03261 1.04431 1.05042 1.05168 1.05249 1.07048 1.07789 1.08273 1.08660 1.10523 1.13839 1.14153 1.15177 1.15677 1.16312 1.17783 1.19762 1.20952 1.21079 1.21966 1.24401 1.25439 1.25977 1.26661 1.28428 1.30500 1.31917 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.1077 1.0672 -0.0453 1.0736 -149.1012 -150.8749 -164.2638 -0.0604 -16.5386 0.1926 5.6455 3.8717 -9.5172 -0.0604 -16.5386 0.1926 -15.6676 57.6236 -2.8244 8.7565 133.8424 12.0896 -5.8095 2.7655 8.9227 -34.2565 -11091.1712 -5926.5367 -1108.3703 86.8089 -1014.7222 73.8779 -128.9408 -442.9839 -89.6082 -2448.1657 -2573.7765 -1268.3468 16.2922 -111.5331 19.0127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:10,27,28,11,12,7,8,15,17,16,18,19,21,20,22,5,25,26,13,14,23,24,6,9,3,4,1,2/E:(2,3)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:52OOO1O1CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s7;s8s11;s9;s9;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1s3;s2s4;s25;s26;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1989086 0.0892707 0.0657003 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= 302 302 302 305 306 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 18371 LenP2D= 55684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.39D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 306 307 308 308 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.63420736999 -1227.62601260304 0.008194766946 -1227.98228395467 -0.356271351629 -1227.11668941231 0.865594542363 -1228.13643141682 -1.019742004507 -1228.20836041507 -0.071928998253 -1228.21213145077 -0.003771035697 -1228.21221550791 -0.000084057143 -1228.21222844677 -0.000012938864 -1228.21238999185 -0.000161545076 -1228.21240212773 -0.000012135884 -1228.21239785233 0.000004275403 -1228.21240267485 -0.000004822523 -1228.21240281720 -0.000000142342 -1228.21240281840 -0.000000001209 -1228.21240281856 -0.000000000155 -1228.21240281868 -0.000000000125 -1228.21240281861 0.000000000079 -1228.21240282 18 1.223645090588e+03 -7.741109236933e+03 2.850423466430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23660100e-02 4.19884941e-01 -1.78356840e-02 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 8 8 8 8 6 6 6 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 -0.000208733 0.006414835 -0.012231609 0.000377137 0.005220072 0.012820014 0.008837239 -0.028153076 0.065862852 -0.009741732 -0.022142073 -0.067894765 0.010520359 0.006956134 0.004969132 0.005084430 -0.008839524 0.003488223 0.009466512 0.003073664 0.003666665 -0.010071921 0.004363211 -0.002747379 0.000179542 0.008366644 0.001485028 -0.000260282 -0.003062873 -0.004716323 0.013932614 -0.010331662 0.005745372 -0.016355766 0.003399393 -0.005859110 -0.002511281 -0.006850844 0.000953044 0.002721569 -0.006452848 -0.002392711 -0.000982675 -0.000802701 0.002097946 0.000848536 -0.001027142 -0.001628954 -0.003390610 0.000840135 -0.005193078 0.003951597 0.000670406 0.005594412 0.003943766 -0.001622799 0.016041442 -0.004254960 -0.000278635 -0.016135590 -0.000932184 -0.000176811 -0.000435658 0.000819109 -0.000342530 0.000463095 0.000984428 0.003280649 -0.008616196 -0.000879900 0.002456050 0.008869117 -0.001589350 0.026615579 -0.053714455 0.002178339 0.021494784 0.055850166 0.015796371 0.014399870 -0.005976655 -0.016147379 0.013153327 0.007741944 -0.008298257 -0.004055403 -0.002841351 0.001201156 -0.000046295 0.000106134 0.000212775 -0.000259130 -0.000255119 -0.002400804 -0.001234794 0.001284679 0.002464044 -0.000592169 -0.003916313 -0.000030201 0.005390597 -0.003599843 0.006513885 -0.003488510 -0.000220917 -0.004167368 -0.003733111 -0.001242999 -0.003964790 -0.006958934 0.002343404 -0.003881839 -0.006300544 0.001291491 -0.001244151 -0.002263109 0.002627212 0.001280763 -0.002006829 -0.003112349 -0.002240081 -0.000602409 -0.002995385 0.002148587 -0.000732084 0.002678049 -0.001335271 -0.000258835 -0.002790833 0.001448846 -0.000452190 0.002670659 0.002521640 0.002425831 -0.002351653 -0.002489757 0.002079886 0.002590346 -0.002132030 -0.002942373 0.002690976 0.001656400 -0.001217348 0.002442701 0.000826957 0.000006520 0.003083120 0.002175264 -0.002585890 -0.003039568 -0.001671621 -0.001047920 -0.002504665 -0.000908921 0.000253810 -0.003043744 0.067894765 0.011808407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.23708225463 -1228.23711543541 -0.000033180786 -1228.23711529102 0.000000144390 -1228.23711558063 -0.000000289607 -1228.23711568846 -0.000000107828 -1228.23711569701 -0.000000008549 -1228.23711569789 -0.000000000883 -1228.23711569785 0.000000000043 -1228.23711569791 -0.000000000059 -1228.23711570 9 1.222119009276e+03 -7.664616297368e+03 2.812996833267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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 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0.015600 0.052685 0.054983 0.084572 0.088233 0.090439 0.097809 0.102035 0.108954 0.113718 0.117088 0.120093 0.123806 0.126485 0.129056 0.130059 0.132421 0.141107 0.143821 0.147431 0.149165 0.151529 0.153318 0.154988 0.157000 0.163417 0.166586 0.167616 0.167682 0.168976 0.174111 0.179682 0.184467 0.191402 0.198343 0.201758 0.208436 0.210397 0.213147 0.224958 0.226285 0.228298 0.233020 0.241295 0.241451 0.249223 0.250875 0.259431 0.262628 0.266354 0.267937 0.269782 0.272880 0.278756 0.279635 0.280437 0.287057 0.297289 0.300605 0.303889 0.310723 0.321227 0.323646 0.325020 0.329032 0.334994 0.340115 0.343510 0.349386 0.351492 0.354504 0.355311 0.361886 0.363524 0.376759 0.378864 0.381321 0.383984 0.387498 0.389627 0.390557 0.399936 0.410061 0.412077 0.413735 0.417846 0.423871 0.426362 0.434140 0.438253 0.440078 0.447053 0.449138 0.461043 0.470027 0.479644 0.487695 0.492039 0.493237 0.506246 0.508820 0.509347 0.519153 0.524236 0.535309 0.553069 0.555468 0.559529 0.573590 0.578965 0.585827 0.597863 0.601188 0.603536 0.613177 0.622138 0.622676 0.637221 0.637729 0.645531 0.660982 0.676753 0.680197 0.695069 0.696650 0.699802 0.718574 0.726811 0.729502 0.737375 0.751898 0.775335 0.790351 0.797365 0.803601 0.808983 0.838852 0.847988 0.853313 0.863845 0.883034 0.889322 0.902071 0.904232 0.922032 0.933836 0.936172 0.938328 0.945221 0.960612 0.970345 0.980440 0.988262 0.992249 1.006043 1.044395 1.046000 1.046928 1.047714 1.052847 1.057926 1.080054 1.092515 1.094630 1.108291 1.114797 1.132435 1.148005 1.158996 1.162583 1.167939 1.178096 1.203679 1.214818 1.219182 1.229215 1.239492 1.252727 1.263370 1.266327 1.309108 1.329952 1.338722 1.413829 1.431106 1.451289 1.463891 1.481231 1.485578 1.645044 1.652177 1.704651 1.707643 22.289407 22.359491 22.360593 22.402491 22.444567 22.514816 22.571484 22.572363 22.574852 22.584293 22.600970 22.601778 22.602697 22.634256 22.654992 22.658944 22.676529 22.703897 22.718747 22.725410 22.726471 22.781539 22.786117 22.813502 41.501973 41.502980 41.515447 41.515664 29.114996 29.114998 29.116897 29.116897 15.958669 15.958671 15.957218 15.957194 15.953720 15.953895 15.954948 15.954947 15.953987 15.953966 15.955149 15.954070 15.954095 15.953787 15.954331 15.953993 15.953869 15.953859 15.957792 15.955873 15.957306 15.955920 15.957360 15.956652 2.515560 2.515611 2.809207 2.809328 1.491158 1.553683 1.422384 1.594896 1.642732 1.560563 1.478754 1.605724 1.579906 1.603231 1.632516 1.568501 1.546787 1.724763 1.682799 1.476820 1.525464 1.497238 1.537474 1.487852 1.284054 1.229772 1.334256 1.672429 1.620034 1.279515 1.672141 1.611462 1.323809 1.326613 1.188591 1.552980 1.347072 1.674534 1.309942 1.149822 1.188459 1.184286 1.344483 1.260203 1.267008 1.322537 1.375060 1.199921 1.129591 1.526121 1.359319 1.570028 1.332985 1.342531 1.978828 1.377355 1.465508 1.682952 1.704986 1.395905 1.783481 1.805293 1.406101 1.408989 1.636107 1.199711 2.393101 2.277664 1.163980 1.549116 1.161704 1.431157 1.795488 1.930578 1.364982 1.962463 1.465777 1.926767 1.352596 1.720627 2.150352 2.237695 1.269740 1.287272 1.640036 1.344597 1.658177 1.402824 1.496192 1.316504 1.100108 1.208139 1.251869 1.109687 1.059030 1.197485 1.348891 1.460124 1.400645 1.477254 1.325393 1.396612 1.352927 1.362417 1.335560 1.709476 1.074419 1.091602 1.201313 1.452252 1.331011 1.207323 1.343542 1.394593 1.225783 1.475040 1.922323 1.259957 1.528246 1.393468 1.379753 1.377370 1.219955 1.217264 1.232294 1.196261 1.432802 1.350609 1.442015 1.462130 1.602560 1.314685 1.363400 1.352175 1.686773 1.518087 1.353938 1.884530 1.520059 1.470796 1.503725 1.708484 1.511012 1.515992 1.655348 1.780633 1.764067 1.559211 1.550779 1.791758 1.724545 1.731222 1.681943 1.653060 1.979484 1.697549 1.812875 2.249676 1.993539 1.918174 1.978008 1.694130 1.909419 1.774253 2.019274 1.857656 2.078722 2.118176 2.092613 2.286798 1.656560 1.956725 2.337116 2.296705 1.992307 3.028601 2.548757 2.394467 1.916339 2.057333 2.430912 1.864347 2.164536 2.148435 2.250130 2.257240 2.030234 2.638146 2.062901 2.233388 2.223095 2.134940 2.154836 2.280301 2.273225 2.877835 2.572706 2.449404 2.210145 2.555654 2.495186 2.155307 2.429680 2.554550 2.394870 2.519671 2.444791 2.259760 2.279229 2.132358 2.168447 2.671329 2.677158 2.414455 2.347522 2.703863 3.001933 2.926166 2.736624 2.778992 2.855405 2.797889 2.830816 2.621883 2.861880 2.780570 2.900327 2.802064 2.824206 2.860326 3.045460 2.812639 2.941780 3.023924 2.916555 2.649080 2.617337 2.775889 2.968979 2.968074 2.803155 2.729168 2.782665 2.817754 2.682218 2.781231 2.651747 2.703967 2.746267 2.844605 2.727306 2.745378 2.723072 2.776809 2.921891 2.915733 2.894894 2.927951 2.800109 2.812874 2.930202 2.821301 2.927974 2.925408 2.988264 2.897839 3.083402 3.112255 4.904008 4.828506 5.350479 5.346709 57.408569 57.405169 57.405526 57.405053 57.404783 57.408396 57.402751 57.407098 57.407844 57.403819 57.389633 57.387252 57.398579 57.400762 57.392518 57.397121 57.402194 57.398838 57.398127 57.399949 57.386108 57.378398 57.385063 57.409232 105.850570 105.850447 105.842115 105.842040 1.222119009276D+03 PT11176.900S 2018-03-24T12:28:56.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13230 0.85934 0.94796 0.87624 1.06238 1.18613 1.21241 0.23472 0.40227 0.36554 1.13230 0.85934 0.94799 0.87616 1.05267 1.18831 1.21995 0.22019 0.40725 0.37500 1.13244 0.85924 0.97380 0.83223 1.23467 1.09782 1.08656 0.40862 0.33461 0.23693 1.13244 0.85924 0.97381 0.83227 1.24647 1.08918 1.08338 0.41129 0.34744 0.22129 1.17427 0.81403 0.71654 0.65783 0.89131 0.88768 0.85870 0.14449 0.09906 -0.00278 1.17442 0.81378 0.75147 0.39971 0.88993 0.92572 0.75595 -0.19343 -0.17550 0.22566 1.17426 0.81418 0.72431 0.65982 0.89524 0.88471 0.90071 0.14629 0.09112 0.17967 1.17419 0.81411 0.72142 0.68527 0.90102 0.89244 0.91617 0.17665 0.11177 0.19740 1.17424 0.81371 0.73648 0.53098 0.88906 0.92888 0.82381 -0.05116 0.02258 0.30060 1.17422 0.81425 0.72576 0.69823 0.92824 0.92250 0.87114 0.24224 0.23586 0.14680 1.17440 0.81414 0.75066 0.49642 0.90675 0.91075 0.78882 0.00668 0.13574 0.23256 1.17440 0.81412 0.74932 0.50259 0.94155 0.87962 0.78706 0.08883 0.07395 0.20439 1.17432 0.81373 0.75146 0.46054 0.87006 0.83239 0.91373 -0.02852 0.08700 -0.22592 1.17432 0.81375 0.75150 0.45546 0.87732 0.82337 0.91681 -0.05526 0.11322 -0.22712 1.17436 0.81391 0.74973 0.56180 0.87359 0.82936 0.92452 0.10283 0.20208 0.16560 1.17436 0.81391 0.74975 0.56357 0.87879 0.81805 0.93175 0.09397 0.19602 0.18428 1.17436 0.81393 0.75153 0.54790 0.88145 0.82114 0.92566 0.12317 0.16538 0.17281 1.17436 0.81394 0.75158 0.54467 0.88916 0.80912 0.92965 0.11982 0.17778 0.15626 1.17431 0.81401 0.74837 0.54568 0.89456 0.82307 0.92964 0.10330 0.15505 0.14458 1.17431 0.81402 0.74835 0.54753 0.90237 0.81579 0.92922 0.10202 0.17597 0.12714 1.17433 0.81402 0.75010 0.55044 0.88347 0.83881 0.91641 0.12699 0.21043 0.14779 1.17433 0.81403 0.75027 0.54857 0.88877 0.82593 0.92392 0.11769 0.21186 0.15515 1.17441 0.81399 0.77342 0.31385 0.77842 0.80995 0.96663 0.01831 0.10176 -0.09145 1.17441 0.81399 0.77360 0.31313 0.77628 0.81009 0.96844 0.00578 0.11866 -0.09587 1.17459 0.81400 0.81309 0.20015 0.82030 0.82459 0.82624 0.08996 0.10040 0.07805 1.17459 0.81400 0.81314 0.20016 0.82390 0.80607 0.84109 0.08749 0.11083 0.06984 1.17414 0.81433 0.72703 0.71349 0.91340 0.90548 0.94128 0.18621 0.18685 0.22026 1.17414 0.81433 0.72703 0.71354 0.91281 0.91156 0.93581 0.18504 0.19233 0.21570 0.51170 0.24748 0.51002 0.26597 0.51290 0.27797 0.50712 0.26271 0.50567 0.25203 0.51549 0.25847 0.51592 0.26144 0.51417 0.25038 0.52055 0.26425 0.52024 0.26646 0.51799 0.23647 0.51847 0.23587 0.51852 0.24130 0.51838 0.23937 0.50553 0.19438 0.50554 0.19443 0.51467 0.22621 0.51456 0.22618 0.50501 0.22829 0.50358 0.24772 0.50354 0.24830 0.50498 0.22825 0.50355 0.24767 0.50352 0.24826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C 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 -0.279293 -0.279155 -0.196911 -0.196797 -0.241136 0.432283 -0.470304 -0.590423 -0.169170 -0.759233 -0.216914 -0.215830 0.351217 0.356639 -0.397777 -0.404444 -0.377326 -0.366358 -0.332574 -0.336706 -0.412786 -0.410523 0.340710 0.341478 0.258628 0.258906 -0.782451 -0.782289 0.240813 0.224010 0.209131 0.230171 0.242303 0.226041 0.222641 0.235457 0.215191 0.213297 0.245542 0.245663 0.240181 0.242244 0.300096 0.300031 0.259120 0.259263 0.266703 0.248708 0.248165 0.266767 0.248784 0.248216 0.00000 -10.04355 -9.97548 -9.97514 -9.91898 -9.91877 -9.91384 -9.91364 -9.91328 -9.91277 -9.91159 -9.91119 -9.91114 -9.91076 -9.91065 -9.91040 -9.91022 -9.90981 -9.90317 -9.89934 -9.89695 -9.89675 -9.89557 -9.88088 -1.01978 -1.01959 -0.94927 -0.94911 -0.79616 -0.78338 -0.76593 -0.73063 -0.71034 -0.69660 -0.68733 -0.68488 -0.68321 -0.66977 -0.66701 -0.62997 -0.60054 -0.59163 -0.57166 -0.56089 -0.55393 -0.53745 -0.51637 -0.51428 -0.49828 -0.45523 -0.45212 -0.44744 -0.44491 -0.43914 -0.43084 -0.42861 -0.42757 -0.42736 -0.40055 -0.39914 -0.39814 -0.39647 -0.39353 -0.39208 -0.38089 -0.38037 -0.37825 -0.37008 -0.36908 -0.36729 -0.36446 -0.36191 -0.35586 -0.34949 -0.34043 -0.33154 -0.32850 -0.32666 -0.32163 -0.31713 -0.31325 -0.30713 -0.30370 -0.30242 -0.29398 -0.29322 -0.27666 -0.26630 -0.23810 -0.23591 -0.23438 -0.23304 -0.23108 -0.21892 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0.62214 0.62268 0.63722 0.63773 0.64553 0.66098 0.67675 0.68020 0.69507 0.69665 0.69980 0.71857 0.72681 0.72950 0.73738 0.75190 0.77533 0.79035 0.79737 0.80360 0.80898 0.83885 0.84799 0.85331 0.86384 0.88303 0.88932 0.90207 0.90423 0.92203 0.93384 0.93617 0.93833 0.94522 0.96061 0.97035 0.98044 0.98826 0.99225 1.00604 1.04440 1.04600 1.04693 1.04771 1.05285 1.05793 1.08005 1.09252 1.09463 1.10829 1.11480 1.13243 1.14800 1.15900 1.16258 1.16794 1.17810 1.20368 1.21482 1.21918 1.22921 1.23949 1.25273 1.26337 1.26633 1.30911 1.32995 1.33872 1.41383 1.43111 1.45129 1.46389 1.48123 1.48558 1.64504 1.65218 1.70465 1.70764 22.28941 22.35949 22.36059 22.40249 22.44457 22.51482 22.57148 22.57236 22.57485 22.58429 22.60097 22.60178 22.60270 22.63426 22.65499 22.65894 22.67653 22.70390 22.71875 22.72541 22.72647 22.78154 22.78612 22.81350 41.50197 41.50298 41.51545 41.51566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82312 -18.82295 -18.77027 -18.77013 -10.04374 -10.04355 -9.97548 -9.97514 -9.91898 -9.91877 -9.91384 -9.91364 -9.91328 -9.91277 -9.91159 -9.91119 -9.91114 -9.91076 -9.91065 -9.91040 -9.91022 -9.90981 -9.90317 -9.89934 -9.89695 -9.89675 -9.89557 -9.88088 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85931 0.94988 0.88674 1.03222 1.19390 1.20778 0.21026 0.41192 0.40268 1.13235 0.85931 0.94995 0.88664 1.02222 1.19532 1.21627 0.19590 0.41839 0.41038 1.13253 0.85917 0.97676 0.85726 1.24447 1.09177 1.04248 0.42285 0.29888 0.30203 1.13253 0.85917 0.97676 0.85723 1.25519 1.08498 1.03857 0.42464 0.31907 0.28003 1.17429 0.81404 0.71689 0.66452 0.89377 0.88720 0.84674 0.13941 0.11437 0.00460 1.17446 0.81381 0.74730 0.47221 0.88307 0.91327 0.74544 -0.14971 -0.15975 0.22666 1.17429 0.81418 0.72413 0.66986 0.89006 0.88541 0.89145 0.14946 0.10598 0.14694 1.17421 0.81412 0.72035 0.71086 0.90074 0.88723 0.90826 0.17529 0.14417 0.17236 1.17432 0.81378 0.74015 0.50110 0.87354 0.91561 0.81617 -0.09392 -0.03615 0.27735 1.17426 0.81427 0.72414 0.71039 0.92348 0.90956 0.86787 0.23817 0.22842 0.15982 1.17445 0.81418 0.75110 0.51230 0.90213 0.87626 0.80211 0.00068 0.14741 0.22360 1.17445 0.81413 0.75066 0.51246 0.93557 0.85139 0.79273 0.07673 0.11896 0.18325 1.17436 0.81380 0.74765 0.50221 0.87985 0.86566 0.84942 -0.04915 -0.01762 -0.06569 1.17436 0.81380 0.74795 0.49429 0.88679 0.85057 0.85833 -0.06680 0.03250 -0.10728 1.17439 0.81390 0.74922 0.58103 0.87903 0.87381 0.85728 0.07773 0.21092 0.18839 1.17438 0.81392 0.74894 0.58372 0.88704 0.85521 0.86938 0.06823 0.19274 0.19626 1.17439 0.81397 0.75159 0.56273 0.89865 0.85905 0.85299 0.13696 0.11475 0.21367 1.17439 0.81396 0.75175 0.56560 0.90821 0.84008 0.86227 0.13205 0.13623 0.19529 1.17434 0.81403 0.74838 0.56011 0.91581 0.84776 0.86594 0.13981 0.08408 0.18587 1.17434 0.81404 0.74811 0.56222 0.92616 0.83397 0.86994 0.13816 0.11060 0.16474 1.17435 0.81405 0.74912 0.56429 0.88384 0.88839 0.85394 0.09289 0.20197 0.17469 1.17435 0.81405 0.74917 0.56366 0.88997 0.86875 0.86782 0.08481 0.20799 0.17729 1.17447 0.81401 0.77200 0.34547 0.78054 0.83600 0.90825 -0.02666 0.03906 0.02264 1.17447 0.81401 0.77212 0.34555 0.78016 0.82875 0.91588 -0.04130 0.06957 0.00688 1.17471 0.81402 0.81425 0.23680 0.79434 0.85246 0.76898 0.09868 0.07130 0.10885 1.17471 0.81402 0.81424 0.23681 0.79723 0.82915 0.78935 0.09590 0.08750 0.09528 1.17417 0.81434 0.72812 0.71651 0.91122 0.89060 0.94440 0.18726 0.17418 0.21760 1.17417 0.81434 0.72813 0.71651 0.91097 0.89680 0.93847 0.18663 0.17987 0.21247 0.51861 0.22136 0.51091 0.27161 0.51153 0.27836 0.50769 0.26836 0.51001 0.23582 0.51083 0.26560 0.51124 0.27012 0.51148 0.25322 0.51542 0.27789 0.51563 0.27507 0.51592 0.23454 0.51632 0.23893 0.51504 0.23271 0.51498 0.23201 0.50648 0.19202 0.50655 0.19178 0.51181 0.23400 0.51180 0.23415 0.50649 0.23473 0.50250 0.24704 0.50259 0.24721 0.50650 0.23463 0.50249 0.24705 0.50260 0.24727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C 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 -0.287060 -0.286730 -0.228218 -0.228156 -0.255818 0.333237 -0.451765 -0.607582 0.018036 -0.750384 -0.204214 -0.210329 0.299514 0.315493 -0.405716 -0.389813 -0.378742 -0.379825 -0.336136 -0.342281 -0.397529 -0.397857 0.334233 0.333910 0.265602 0.265815 -0.758411 -0.758360 0.260032 0.217479 0.210103 0.223950 0.254167 0.223575 0.218636 0.235296 0.206693 0.209303 0.249542 0.244745 0.252247 0.253001 0.301505 0.301669 0.254193 0.254053 0.258780 0.250460 0.250200 0.258867 0.250462 0.250128 0.00000 7.63154819e-02 6.33232477e-01 -3.11254878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1940 1.6095 -0.0791 1.6231 -155.8612 -144.4283 -167.8462 -0.0651 -13.7538 1.2058 0.1840 11.6169 -11.8009 -0.0651 -13.7538 1.2058 -12.4170 59.8674 -3.9407 6.7843 161.5286 16.8118 -5.4339 8.2327 12.0414 -16.1527 -12505.9531 -6048.5974 -1014.0173 131.1750 -1269.6252 119.7843 -187.4192 -608.8623 -115.8268 -2497.7409 -2698.3309 -1191.3382 28.7349 -128.8085 47.4861 0 -1228.2371157 4.405E-9 2.952E-5 0.1368122,8.6368881,-8.7737002,-0.0484353,-10.2256109,0.8964699 C01 [X(C24H24O4)] 0.0763155 0.6332325 -0.0311255 @ 0.000121511 -0.000011295 0.000038981 -0.000158842 -0.000040004 -0.000003295 -0.000023880 0.000041583 -0.000000489 -0.000007022 -0.000003417 0.000040034 0.000000735 0.000024178 0.000006173 0.000026206 0.000000769 -0.000045463 0.000002611 -0.000003506 0.000028463 -0.000011585 -0.000048572 0.000003408 -0.000031619 -0.000032094 -0.000004560 -0.000002621 0.000018457 0.000017410 0.000004683 -0.000026780 -0.000000358 0.000000732 0.000014836 -0.000013911 0.000003176 0.000011520 0.000021827 0.000027270 -0.000009257 0.000012847 -0.000026898 -0.000048583 -0.000005510 0.000001063 0.000004777 -0.000016404 0.000008750 -0.000005933 -0.000024435 -0.000000142 0.000011737 -0.000006456 0.000050291 0.000038996 -0.000013692 -0.000031630 0.000017597 0.000020113 -0.000009290 0.000032981 -0.000025362 -0.000005973 0.000032667 0.000025735 -0.000046101 -0.000011148 0.000029947 0.000043328 -0.000014042 -0.000023865 -0.000072906 -0.000068298 -0.000075441 0.000155905 0.000051267 -0.000045048 -0.000022090 -0.000005813 0.000042144 -0.000003631 -0.000043700 -0.000015256 0.000007065 0.000021694 0.000013842 0.000010619 0.000018383 -0.000005161 0.000002056 -0.000000583 0.000010019 -0.000016873 0.000000573 0.000026962 -0.000002397 -0.000001271 0.000002776 -0.000003486 0.000010305 -0.000003837 0.000008679 -0.000013236 -0.000003746 0.000012886 -0.000003487 -0.000016319 0.000009267 -0.000002876 0.000004587 -0.000008723 -0.000006685 -0.000000631 0.000009943 -0.000027799 -0.000004576 -0.000006248 0.000010512 -0.000008473 -0.000008923 -0.000000088 -0.000006713 0.000005713 0.000000935 0.000003524 0.000015109 0.000000279 0.000005675 -0.000012339 0.000003488 -0.000005006 -0.000003867 0.000000691 0.000001815 0.000002243 -0.000001352 0.000000060 0.000006414 0.000014653 -0.000004986 0.000005549 0.000009197 -0.000016233 0.000009426 0.000017684 -0.000003597 -0.000008560 0.000010387 0.000008781 -0.000015087 0.000010874 0.000030325 -0.000010496 -0.000001202 0.000003377 352.25439999999975 AuxInfo=1/0/N:10,27,28,11,12,7,8,15,17,16,18,19,21,20,22,5,25,26,13,14,23,24,6,9,3,4,1,2/E:(2,3)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:52OOO1O1CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s7;s8s11;s9;s9;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1s3;s2s4;s25;s26;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000280763 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:10,27,28,11,12,7,8,15,17,16,18,19,21,20,22,5,25,26,13,14,23,24,6,9,3,4,1,2/E:(2,3)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:52OOO1O1CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s7;s8s11;s9;s9;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1s3;s2s4;s25;s26;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31785.inp" -scrdir="/scratch/" chk=000280763-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 000280763 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 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000560 0.000085 0.106477 0.023745 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.107693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2401.2633667940 328 768 328 100 100 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 52 52 52 1.00e+00 60 F C24H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:10,27,28,11,12,7,8,15,17,16,18,19,21,20,22,5,25,26,13,14,23,24,6,9,3,4,1,2/E:(2,3)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(21,22)(25,26)(27,28)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:52OOO1O1CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s7;s8s11;s9;s9;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1s3;s2s4;s25;s26;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1989086 0.0892707 0.0657003 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= 23436 NPrTT= 119976 LenC2= 18371 LenP2D= 55684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.39D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 306 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.67119533818 -1227.53087360256 0.140321735621 -1227.95920729491 -0.428333692357 -1228.00644717922 -0.047239884307 -1228.21732396997 -0.210876790750 -1228.23529400346 -0.017970033494 -1228.23661058431 -0.001316580849 -1228.23690937551 -0.000298791199 -1228.23694145912 -0.000032083607 -1228.23710170332 -0.000160244198 -1228.23711076474 -0.000009061424 -1228.23710252402 0.000008240723 -1228.23711585720 -0.000013333186 -1228.23711630569 -0.000000448487 -1228.23711632245 -0.000000016763 -1228.23711632339 -0.000000000934 -1228.23711632340 -0.000000000012 -1228.23711632343 -0.000000000027 -1228.23711632 18 1.222118819868e+03 -7.664616049441e+03 2.812996746456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 650000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 7.17D+02 1.35D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.39D+02 3.82D+00. 156 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.36D-01 5.47D-02. 156 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 4.28D-04 1.48D-03. 101 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 5.68D-08 1.12D-05. 10 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 6.05D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.51D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 738 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.802 5.254 304.449 -20.947 -0.117 189.348 639.485 11.776 527.405 -90.209 3.587 382.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9585.400S 2018-03-24T13:09:02.000+01:00 -18.82314 -18.82296 -18.77028 -18.77012 -10.04375 -10.04354 -9.97548 -9.97515 -9.91898 -9.91877 -9.91385 -9.91364 -9.91329 -9.91277 -9.91160 -9.91119 -9.91114 -9.91076 -9.91065 -9.91040 -9.91022 -9.90981 -9.90318 -9.89934 -9.89696 -9.89673 -9.89554 -9.88088 -1.01979 -1.01959 -0.94928 -0.94911 -0.79616 -0.78338 -0.76593 -0.73063 -0.71035 -0.69660 -0.68733 -0.68488 -0.68321 -0.66977 -0.66701 -0.62997 -0.60054 -0.59163 -0.57166 -0.56089 -0.55393 -0.53745 -0.51638 -0.51428 -0.49828 -0.45523 -0.45212 -0.44744 -0.44491 -0.43914 -0.43084 -0.42861 -0.42757 -0.42736 -0.40054 -0.39914 -0.39814 -0.39647 -0.39353 -0.39208 -0.38089 -0.38036 -0.37825 -0.37009 -0.36908 -0.36729 -0.36447 -0.36191 -0.35586 -0.34949 -0.34043 -0.33154 -0.32850 -0.32666 -0.32163 -0.31713 -0.31325 -0.30713 -0.30370 -0.30241 -0.29398 -0.29322 -0.27666 -0.26630 -0.23810 -0.23591 -0.23438 -0.23304 -0.23108 -0.21892 -0.20814 -0.18706 -0.07053 -0.06729 -0.04909 -0.04317 -0.03824 -0.02881 -0.01138 0.01560 0.05268 0.05498 0.08457 0.08823 0.09044 0.09781 0.10204 0.10895 0.11372 0.11709 0.12009 0.12381 0.12649 0.12905 0.13005 0.13242 0.14111 0.14383 0.14743 0.14917 0.15153 0.15331 0.15498 0.15699 0.16342 0.16657 0.16760 0.16768 0.16898 0.17411 0.17968 0.18447 0.19141 0.19835 0.20176 0.20843 0.21040 0.21316 0.22496 0.22628 0.22830 0.23301 0.24125 0.24141 0.24922 0.25088 0.25942 0.26260 0.26633 0.26790 0.26978 0.27289 0.27876 0.27963 0.28044 0.28705 0.29728 0.30060 0.30390 0.31073 0.32121 0.32363 0.32500 0.32900 0.33499 0.34013 0.34350 0.34939 0.35148 0.35448 0.35531 0.36188 0.36352 0.37678 0.37885 0.38131 0.38400 0.38750 0.38964 0.39057 0.39993 0.41005 0.41207 0.41374 0.41783 0.42388 0.42637 0.43416 0.43825 0.44007 0.44707 0.44915 0.46104 0.47004 0.47964 0.48769 0.49204 0.49324 0.50623 0.50883 0.50934 0.51916 0.52424 0.53530 0.55307 0.55546 0.55954 0.57360 0.57898 0.58582 0.59788 0.60119 0.60353 0.61316 0.62214 0.62268 0.63722 0.63773 0.64550 0.66098 0.67676 0.68020 0.69507 0.69664 0.69980 0.71857 0.72680 0.72951 0.73740 0.75191 0.77535 0.79034 0.79735 0.80361 0.80899 0.83884 0.84798 0.85332 0.86383 0.88302 0.88931 0.90207 0.90423 0.92203 0.93382 0.93618 0.93831 0.94521 0.96061 0.97033 0.98044 0.98828 0.99226 1.00604 1.04438 1.04599 1.04692 1.04770 1.05284 1.05790 1.08007 1.09250 1.09460 1.10826 1.11479 1.13242 1.14799 1.15899 1.16259 1.16795 1.17810 1.20367 1.21480 1.21917 1.22920 1.23947 1.25272 1.26338 1.26632 1.30911 1.32995 1.33872 1.41382 1.43109 1.45127 1.46390 1.48123 1.48557 1.64505 1.65218 1.70464 1.70765 22.28941 22.35948 22.36059 22.40249 22.44458 22.51482 22.57148 22.57236 22.57485 22.58429 22.60096 22.60177 22.60269 22.63426 22.65499 22.65894 22.67653 22.70390 22.71875 22.72541 22.72649 22.78154 22.78612 22.81350 41.50197 41.50298 41.51544 41.51566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C 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 -0.287068 -0.286692 -0.228153 -0.228209 -0.256069 0.333179 -0.451640 -0.607511 0.018203 -0.750246 -0.204201 -0.210240 0.299613 0.315115 -0.405790 -0.389625 -0.378804 -0.379674 -0.336090 -0.342093 -0.397650 -0.397839 0.334242 0.333650 0.265456 0.265937 -0.758411 -0.758383 0.260080 0.217459 0.210083 0.223938 0.254177 0.223569 0.218628 0.235295 0.206641 0.209268 0.249560 0.244734 0.252194 0.252937 0.301534 0.301661 0.254239 0.254043 0.258794 0.250471 0.250216 0.258875 0.250466 0.250134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.287068 -0.286692 -0.228153 -0.228209 0.004010 0.333179 -0.024098 -0.129397 0.018203 -0.072755 0.002440 -0.000972 0.299613 0.315115 -0.156230 -0.144891 -0.126610 -0.126736 -0.034555 -0.040433 -0.143412 -0.143796 0.334242 0.333650 0.265456 0.265937 0.001070 0.001091 0.00000 5.53553740e-02 -6.32237442e-01 7.03232387e-02 3.96801829e+02 5.25411760e+00 3.04448875e+02 -2.09472585e+01 -1.16541514e-01 1.89347893e+02 -69.0450 -49.4197 -3.6553 -1.4267 -0.0008 -0.0005 0.0003 2.5376 19.6629 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 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