Gaussian 09 GINC-KIMIK2068 CBGUSER 000256859 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.2322999999998 0 1 AuxInfo=1/0/N:26,25,7,23,24,8,9,21,22,15,16,17,18,10,11,20,13,19,14,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49O1O1ONNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s4s5;s5;s2s5s6;s13;s13;s15;s16;s3s17s18;s6;s20;s20;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s6;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28230.inp" -scrdir="/scratch/" chk=000256859.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 000256859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 26 26 12 14 19 26 10 11 12 12 13 14 14 20 39 8 9 27 28 10 29 30 11 31 32 33 34 35 36 15 16 17 37 18 38 19 40 19 41 21 22 23 42 24 43 25 44 25 45 46 47 48 49 1.2112 1.2161 1.3776 1.4481 1.494 1.4998 1.4193 1.4643 1.4553 1.434 1.4123 1.4335 1.0255 1.5335 1.5341 1.1075 1.1069 1.537 1.1062 1.1156 1.5361 1.1064 1.1091 1.1142 1.1109 1.1149 1.1118 1.4022 1.4094 1.397 1.0917 1.3878 1.0971 1.4005 1.0856 1.4121 1.0879 1.4119 1.4046 1.3948 1.0867 1.3958 1.0953 1.3988 1.0898 1.3984 1.0904 1.0869 1.0979 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 10 10 11 12 12 13 14 14 20 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 4 4 4 8 8 33 4 4 4 9 9 35 1 1 4 5 5 15 2 2 5 13 13 17 13 13 18 15 15 19 16 16 19 3 3 17 6 6 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 3 3 3 47 47 48 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 26 26 26 26 11 12 12 13 14 14 20 39 39 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 4 5 5 15 16 16 5 6 6 17 37 37 18 38 38 19 40 40 19 41 41 17 18 18 21 22 22 23 42 42 24 43 43 25 44 44 25 45 45 24 46 46 47 48 49 48 49 49 117.7972 112.1531 120.4074 114.5347 114.8885 126.3308 118.2747 124.5585 119.9509 115.4897 111.3249 109.8424 109.8964 109.8892 109.842 105.9028 111.2322 110.3452 110.0515 109.7628 109.509 105.7944 111.3787 110.2765 110.0551 109.6616 109.6248 105.6861 111.6586 106.9067 110.6435 110.5473 110.4732 106.4243 111.8518 109.0856 106.9917 110.4565 110.9573 107.3296 123.0055 120.2816 116.4529 120.6837 118.2734 121.0425 120.4202 124.0065 115.5733 119.725 120.2276 120.0405 119.662 120.2427 120.0953 118.8263 119.5663 121.6074 118.8911 121.7143 119.3941 125.6555 112.4952 121.8493 116.5026 123.0476 120.4497 119.2611 120.9326 119.8059 119.203 120.7214 120.0753 120.6178 119.5031 119.8791 120.8117 119.2866 119.9017 119.6568 120.154 120.1891 101.7243 110.3428 110.3484 110.9891 110.9808 112.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 19 19 19 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 12 12 14 14 12 12 13 13 20 20 39 39 14 14 39 39 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 16 16 5 5 15 15 13 13 37 37 13 13 38 38 15 15 40 40 16 16 41 41 6 6 22 22 6 6 21 21 20 20 42 42 20 20 43 43 21 21 44 44 22 22 45 45 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 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 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 17 18 47 48 49 8 33 34 8 33 34 9 35 36 9 35 36 1 5 1 5 1 4 1 4 15 16 15 16 2 6 2 6 2 5 2 5 21 22 21 22 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 17 37 17 37 18 38 18 38 19 40 19 40 19 41 19 41 3 18 3 18 3 17 3 17 23 42 23 42 24 43 24 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 46 0.2003 -179.7577 179.8527 -62.301 62.0135 55.9711 -65.0532 179.4596 -83.386 155.5896 40.1025 -55.5454 -178.0392 66.1559 86.3205 -36.1732 -151.9781 154.5318 -31.3204 16.0712 -169.7811 -56.8461 128.8366 114.7972 -59.5201 120.8167 -58.9457 -51.5435 128.6941 179.3942 -0.5697 -9.2152 170.8208 -2.147 177.8155 178.2177 -1.8198 179.9965 -0.1298 -0.3535 179.5201 53.2627 175.3326 -68.2844 -68.6841 53.3858 169.7688 175.1867 -62.7434 53.6396 -52.8256 -174.8191 68.9684 69.0941 -52.8994 -169.1119 -174.7812 63.2254 -52.9872 -54.7598 64.1224 -178.3446 -177.1668 -58.2846 59.2483 67.1031 -174.0147 -56.4817 53.7865 175.4947 -65.6037 176.1352 -62.1566 56.745 -68.2568 53.4514 172.353 -179.6358 1.3254 0.12 -178.9188 179.1538 -0.8783 -0.6078 179.3602 0.3531 -179.5866 179.3937 -0.546 0.601 -179.6365 -179.367 0.3955 179.6913 -0.3543 -0.3703 179.5841 179.8323 -0.1276 0.0641 -179.8957 179.8917 -0.3467 0.0145 179.7761 -179.8559 0.3442 0.0129 -179.787 -0.0673 179.8893 -179.8317 0.1249 0.0121 -179.9446 179.8133 -0.1434 0.0922 179.9931 -179.8643 0.0366 -0.0642 -179.9651 179.8922 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17065 LenP2D= 52261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.27D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00422 0.00498 0.00525 0.00742 0.01056 0.01144 0.01210 0.01272 0.01433 0.01512 0.01603 0.01726 0.01785 0.01988 0.01991 0.02002 0.02010 0.02052 0.02061 0.02084 0.02096 0.02101 0.02107 0.02108 0.02110 0.02113 0.02123 0.02132 0.02135 0.02153 0.02171 0.02632 0.03736 0.04014 0.04296 0.04455 0.04872 0.04939 0.05121 0.05536 0.05792 0.05899 0.06122 0.06795 0.07957 0.07988 0.08107 0.08146 0.09041 0.09165 0.09328 0.09945 0.10599 0.12016 0.12696 0.15389 0.15924 0.15984 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16010 0.16165 0.16217 0.16642 0.21690 0.21968 0.21997 0.22042 0.22769 0.22949 0.22997 0.23171 0.23615 0.24169 0.24401 0.24729 0.24930 0.25324 0.25387 0.26396 0.27623 0.28080 0.28236 0.28701 0.28813 0.30692 0.31750 0.32042 0.32148 0.32246 0.32418 0.32701 0.32714 0.32885 0.32924 0.33023 0.33040 0.33625 0.33918 0.33973 0.34141 0.34357 0.34379 0.34649 0.34765 0.34839 0.35041 0.35163 0.35180 0.35321 0.36564 0.37621 0.39341 0.40233 0.40763 0.40968 0.41058 0.41596 0.41898 0.43371 0.43833 0.44449 0.44573 0.45030 0.45219 0.45701 0.46024 0.46553 0.48119 0.49770 0.52744 0.66527 0.82359 0.97341 RFO step: Lambda=-9.29547149D-08. 1 2 3 0.00172514 0.00000296 0.00000000 0.00000263 0.00000240 0.00000240 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 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 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 2.38601 2.38652 2.65254 2.76782 2.81517 2.81140 2.64666 2.74541 2.74449 2.72274 2.63370 2.68913 1.93738 2.92228 2.92300 2.09762 2.08968 2.92588 2.09135 2.09456 2.92071 2.09079 2.09154 2.09504 2.07880 2.08114 2.09650 2.66483 2.67691 2.66596 2.06562 2.65406 2.07126 2.67836 2.06683 2.67802 2.06710 2.68889 2.68543 2.66233 2.07546 2.66811 2.06180 2.67341 2.07062 2.67124 2.07109 2.06940 2.07845 2.09281 2.09284 2.04884 1.99590 2.16500 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2.07109 2.06940 2.07846 2.09281 2.09285 2.04883 1.99618 2.16502 2.05667 2.01977 2.17547 2.06844 2.23002 2.03318 2.01794 1.93073 1.90771 1.92395 1.90895 1.92764 1.86354 1.94565 1.93330 1.91354 1.89658 1.90285 1.87011 1.93020 1.93224 1.92357 1.90408 1.89963 1.87290 1.93357 1.89277 1.90939 1.91501 1.92908 1.88295 1.94249 1.88139 1.88236 1.93754 1.91407 1.90465 2.14896 2.12400 2.00992 2.12523 2.07224 2.08550 2.11492 2.17032 1.99764 2.10252 2.09173 2.08884 2.10424 2.08896 2.08997 2.08940 2.07888 2.11488 2.09025 2.11963 2.07327 2.17558 2.01331 2.09429 2.03561 2.16189 2.08568 2.10244 2.08964 2.09108 2.08187 2.08433 2.11698 2.09918 2.08568 2.09833 2.11864 2.07349 2.09105 2.07856 2.10117 2.10345 1.83517 1.94283 1.94275 1.91464 1.91465 1.91242 -0.00504 3.13814 3.14008 -1.07107 1.06807 0.95531 -1.14732 3.08628 -1.79611 2.38444 0.33485 -0.97224 -3.10083 1.12800 1.80495 -0.32365 -2.37800 2.65343 -0.51421 -0.08558 3.02996 -0.74920 2.41803 2.17751 -0.93844 2.12913 -0.99018 -0.81147 2.35240 3.13948 -0.02713 -0.22251 2.89407 -0.03913 3.12838 -3.10854 0.05897 -3.10311 0.04159 -0.03317 3.11153 0.94959 3.06380 -1.15911 -1.15335 0.96086 3.02114 3.08667 -1.08231 0.97797 -0.95304 -3.06561 1.14824 1.14916 -0.96340 -3.03274 -3.08797 1.08265 -0.98669 -0.93305 1.15631 -3.05246 -3.06853 -0.97917 1.09524 1.18189 -3.01194 -0.93752 0.95331 3.04900 -1.12812 3.08250 -1.10499 1.00107 -1.16222 0.93348 3.03954 -3.12675 0.02993 -0.00761 -3.13411 3.11089 -0.02601 -0.00894 3.13735 0.01648 -3.13288 -3.14017 -0.00635 0.01637 -3.13446 -3.12992 0.00243 3.13429 -0.00897 0.00063 3.14056 3.13272 -0.00736 0.00011 -3.13997 -3.14090 -0.00773 -0.00227 3.13090 3.14139 -0.00167 0.00299 -3.14007 -0.00012 3.13920 -3.13328 0.00604 -0.00136 3.14121 -3.14146 0.00111 0.00176 3.14089 -3.13755 0.00159 -0.00102 -3.14015 3.13958 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.007147 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892985e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 26 26 12 14 19 26 10 11 12 12 13 14 14 20 39 8 9 27 28 10 29 30 11 31 32 33 34 35 36 15 16 17 37 18 38 19 40 19 41 21 22 23 42 24 43 25 44 25 45 46 47 48 49 1.2626 1.2629 1.4037 1.4647 1.4897 1.4877 1.4006 1.4528 1.4523 1.4408 1.3937 1.423 1.0252 1.5464 1.5468 1.11 1.1058 1.5483 1.1067 1.1084 1.5456 1.1064 1.1068 1.1086 1.1001 1.1013 1.1094 1.4102 1.4166 1.4108 1.0931 1.4045 1.0961 1.4173 1.0937 1.4171 1.0939 1.4229 1.4211 1.4088 1.0983 1.4119 1.0911 1.4147 1.0957 1.4136 1.096 1.0951 1.0999 1.1075 1.1075 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 10 10 11 12 12 13 14 14 20 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 4 4 4 8 8 33 4 4 4 9 9 35 1 1 4 5 5 15 2 2 5 13 13 17 13 13 18 15 15 19 16 16 19 3 3 17 6 6 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 3 3 3 47 47 48 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 26 26 26 26 11 12 12 13 14 14 20 39 39 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 4 5 5 15 16 16 5 6 6 17 37 37 18 38 38 19 40 40 19 41 41 17 18 18 21 22 22 23 42 42 24 43 43 25 44 44 25 45 45 24 46 46 47 48 49 48 49 49 117.3897 114.3567 124.0454 117.836 115.7337 124.6689 118.4976 127.7808 116.4893 115.6082 110.6231 109.3055 110.231 109.3778 110.4404 106.7761 111.4812 110.7698 109.6393 108.6663 109.019 107.1498 110.5973 110.7066 110.2128 109.1004 108.8337 107.3084 110.7768 108.4479 109.412 109.7307 110.5197 107.8816 111.295 107.8017 107.8439 111.0077 109.6766 109.1277 123.1288 121.6873 115.1662 121.7531 118.7461 119.4887 121.1765 124.3503 114.4559 120.4691 119.8489 119.6764 120.5635 119.6933 119.7426 119.7118 119.1122 121.1745 119.7656 121.4404 118.7919 124.6522 115.3566 119.9912 116.6301 123.8693 119.5003 120.4605 119.7284 119.8093 119.283 119.4235 121.2934 120.2746 119.5006 120.2247 121.3883 118.8019 119.8098 119.0931 120.387 120.5198 105.1472 111.3142 111.3099 109.7016 109.7022 109.5747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 19 19 19 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 12 12 14 14 12 12 13 13 20 20 39 39 14 14 39 39 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 16 16 5 5 15 15 13 13 37 37 13 13 38 38 15 15 40 40 16 16 41 41 6 6 22 22 6 6 21 21 20 20 42 42 20 20 43 43 21 21 44 44 22 22 45 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 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 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 17 18 47 48 49 8 33 34 8 33 34 9 35 36 9 35 36 1 5 1 5 1 4 1 4 15 16 15 16 2 6 2 6 2 5 2 5 21 22 21 22 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 17 37 17 37 18 38 18 38 19 40 19 40 19 41 19 41 3 18 3 18 3 17 3 17 23 42 23 42 24 43 24 43 25 44 25 44 25 45 25 45 24 46 24 46 23 46 23 -0.2817 179.809 179.9061 -61.3746 61.1883 54.7732 -65.7047 176.86 -102.8157 136.7065 19.2711 -55.7367 -177.6929 64.6028 103.3326 -18.6236 -136.3279 151.9706 -29.5386 -4.9027 173.588 -42.849 138.6363 124.9332 -53.5815 122.0405 -56.6929 -46.5365 134.7301 179.6487 -1.8024 -12.8796 165.6693 -2.314 179.1899 -178.098 3.4058 -177.6863 2.5071 -1.8706 178.3228 54.3924 175.5306 -66.423 -66.1029 55.0353 173.0818 176.8296 -62.0322 56.0143 -54.5799 -175.6289 65.8093 65.8722 -55.1768 -173.7386 -176.8947 62.0563 -56.5055 -53.4795 66.2323 -174.9163 -175.8362 -56.1244 62.727 67.6981 -172.5901 -53.7387 54.6214 174.699 -64.6309 176.6186 -63.3038 57.3663 -66.5882 53.4895 174.1595 -179.1637 1.6995 -0.4394 -179.5763 178.2542 -1.4757 -0.5085 179.7616 0.9449 -179.5001 -179.9168 -0.3617 0.937 -179.5918 -179.3332 0.138 179.5831 -0.5115 0.0375 179.9428 179.4899 -0.424 0.0047 -179.9092 -179.944 -0.426 -0.1285 179.3895 179.9747 -0.1148 0.1733 -179.9162 -0.0093 179.8603 -179.5269 0.3427 -0.0837 179.975 -179.9925 0.0663 0.0999 179.9616 -179.7688 0.093 -0.0533 -179.9148 179.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2322999999998 AuxInfo=1/0/N:26,25,7,23,24,8,9,21,22,15,16,17,18,10,11,20,13,19,14,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49O1O1ONNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s4s5;s5;s2s5s6;s13;s13;s15;s16;s3s17s18;s6;s20;s20;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s6;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.491322 0.000000 6.348210 6.165281 0.000000 2.313863 4.312074 7.372745 0.000000 2.323765 2.302474 5.592366 2.451573 0.000000 3.748015 2.322683 7.795468 3.084789 2.408225 0.000000 4.458362 6.543541 7.911878 2.944510 4.732423 5.810941 0.000000 4.191023 5.241886 7.063598 2.507831 3.714774 4.832781 1.533528 0.000000 3.457725 6.558620 7.852510 2.514738 4.455571 5.598212 1.534090 2.533021 0.000000 3.618433 4.282630 7.458464 1.493957 2.913573 3.423141 2.534021 1.536998 2.942373 0.000000 2.743987 5.788569 8.185496 1.499753 3.789499 4.417544 2.535974 2.940928 1.536120 2.484134 0.000000 1.211171 3.671022 6.315775 1.419264 1.464343 2.912759 3.878644 3.295773 3.247092 2.528359 2.455872 0.000000 2.923938 2.755352 4.138944 3.577740 1.455311 3.736174 5.237273 4.198687 5.022488 3.878103 4.732622 2.460888 0.000000 3.463477 1.216126 6.432470 3.184304 1.434009 1.412327 5.659167 4.501593 5.529191 3.388509 4.640403 2.586276 2.480215 0.000000 3.730295 2.932528 3.710529 4.809579 2.483325 4.334582 6.621581 5.598349 6.310004 5.212569 5.946544 3.553613 1.402233 3.046022 0.000000 3.477869 3.852004 3.605455 3.842130 2.459157 4.787736 4.629497 3.642247 4.628443 3.864132 4.779331 3.017824 1.409394 3.598329 2.447632 0.000000 4.776421 4.100613 2.471482 5.956995 3.758538 5.709804 7.374083 6.385700 7.119906 6.267163 6.989651 4.718059 2.420840 4.380359 1.396997 2.821711 0.000000 4.568861 4.801836 2.319496 5.193656 3.734586 6.055700 5.636768 4.749836 5.665413 5.187238 6.012067 4.316260 2.418320 4.777100 2.819314 1.387789 2.458135 0.000000 5.107097 4.885059 1.377554 6.097064 4.222648 6.426222 6.938276 6.016847 6.827546 6.239259 6.999786 5.005146 2.767561 5.075009 2.408250 2.411115 1.400499 1.412064 0.000000 5.136554 2.911022 8.906542 4.352903 3.769585 1.433473 6.959214 5.948168 6.851989 4.488203 5.609613 4.338158 4.990609 2.519194 5.412259 6.064880 6.751838 7.282137 7.562121 0.000000 5.732072 4.303850 10.178133 4.795887 4.814322 2.419649 7.360423 6.560128 7.174907 5.029863 5.795064 5.034765 6.153387 3.754335 6.646391 7.183778 8.018378 8.464386 8.815672 1.411922 0.000000 6.145872 2.790534 8.944433 5.462383 4.422854 2.494731 7.916432 6.734317 7.951211 5.389816 6.822179 5.316074 5.379207 3.000615 5.578256 6.466733 6.796378 7.542552 7.669827 1.404581 2.444673 0.000000 7.114716 5.262261 11.322603 6.153861 6.111028 3.703945 8.607382 7.781123 8.498798 6.266381 7.123202 6.419665 7.392589 4.934356 7.787659 8.441018 9.128267 9.688203 9.979672 2.421568 1.394753 2.805485 0.000000 7.448642 4.131086 10.240648 6.680562 5.810804 3.752006 9.082225 7.926710 9.156677 6.555317 7.972284 6.640118 6.768934 4.393936 6.908852 7.846614 8.088290 8.903253 8.995121 2.415390 2.801124 1.395780 2.418218 0.000000 7.875261 5.200822 11.358504 6.982321 6.536720 4.229324 9.398015 8.398146 9.406987 6.940641 8.111165 7.118002 7.664201 5.199187 7.908779 8.738192 9.166897 9.890272 10.067117 2.797455 2.426796 2.429625 1.398814 1.398354 0.000000 7.255934 6.781227 1.448071 8.479632 6.497470 8.547806 9.268938 8.392903 9.123523 8.654405 9.340880 7.313153 5.061689 7.183743 4.267513 4.825709 2.872783 3.661900 2.419729 9.562057 10.861720 9.477110 11.938611 10.708914 11.877297 0.000000 5.207585 7.102064 8.968426 3.400576 5.446892 6.130343 1.107507 2.175148 2.176240 2.852061 2.858768 4.576631 6.124663 6.191870 7.517261 5.618786 8.349715 6.675650 7.969865 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5.301864 5.475589 3.070231 5.639227 6.649225 6.902801 7.756023 7.867389 1.421067 2.456724 0.000000 7.127154 5.379203 11.467022 5.860711 6.107524 3.725971 7.762431 7.282500 7.751466 5.853238 6.411380 6.299459 7.409187 4.975146 7.802123 8.516271 9.177682 9.792968 10.090579 2.458044 1.408847 2.836969 0.000000 7.553258 4.272366 10.518150 6.506283 5.885962 3.776257 8.650758 7.760699 8.775821 6.303091 7.496563 6.616349 6.885809 4.476596 6.997991 8.055626 8.231135 9.154170 9.233296 2.444517 2.812349 1.411902 2.438084 0.000000 7.943637 5.346251 11.595508 6.753322 6.586470 4.264201 8.728297 8.051215 8.819611 6.608372 7.506291 7.054909 7.748312 5.275300 7.978101 8.901616 9.283549 10.092625 10.265550 2.843400 2.448650 2.463856 1.414710 1.413558 0.000000 7.221464 6.856378 1.464670 8.618520 6.560578 8.559073 10.402179 9.356869 10.020584 8.999894 9.689174 7.384275 5.129686 7.242826 4.296488 4.890361 2.886498 3.723957 2.450944 9.618439 10.891023 9.637252 12.030176 10.916508 12.051527 0.000000 5.323449 7.055104 10.055464 3.349088 5.561345 5.629002 1.110010 2.181394 2.182661 2.846509 2.827867 4.664559 6.577837 6.030134 7.932001 6.433367 8.981675 7.677072 8.869782 6.383167 6.269518 7.535501 7.325208 8.423495 8.345771 11.316589 0.000000 5.423191 7.597021 9.406267 3.938615 5.851890 6.578463 1.105810 2.190175 2.193182 3.516617 3.506384 4.950442 6.530383 6.639337 7.932317 6.013920 8.761844 7.056132 8.377075 7.556414 7.676361 8.645509 8.835663 9.681344 9.781518 10.766595 1.778626 0.000000 5.399473 5.832539 8.601047 3.444117 4.728078 5.212355 2.197707 1.106694 3.510263 2.172296 3.944808 4.432645 5.462745 5.134985 6.824320 5.122705 7.725947 6.265676 7.485829 6.033894 6.417915 6.845245 7.495005 7.858249 8.161883 9.887382 2.498522 2.555093 0.000000 4.124096 5.471155 7.169102 2.806064 3.827312 5.062729 2.184508 1.108395 2.836650 2.178146 3.380104 3.383567 4.282555 4.694715 5.687998 3.701583 6.462671 4.794968 6.088519 6.207068 6.764606 7.088755 8.025912 8.296613 8.726144 8.501637 3.095784 2.500308 1.782335 0.000000 4.383718 7.706278 9.723620 3.449649 5.676797 6.186536 2.197012 3.509470 1.106396 3.964646 2.175323 4.351192 6.528983 6.522289 7.789707 6.351025 8.745432 7.473515 8.604211 7.188752 7.058882 8.503593 8.264001 9.516855 9.427587 10.946298 2.499760 2.557632 4.362157 3.855516 0.000000 3.286669 6.736731 7.997201 2.798915 4.539962 5.684745 2.191012 2.839279 1.106795 3.386746 2.172156 3.304561 5.108619 5.643622 6.394172 4.722890 7.207782 5.756520 6.930942 6.910069 7.134453 8.106265 8.465907 9.291913 9.466667 9.258203 3.100948 2.515069 3.861108 2.684352 1.782625 0.000000 4.439177 4.592446 8.885699 2.119823 3.684071 3.169088 2.853733 2.187550 3.396273 1.108650 2.791537 3.334391 4.935070 3.656623 6.136884 5.249628 7.354900 6.625969 7.565420 3.828420 3.998278 4.878233 5.127978 5.830450 5.951933 9.969304 2.694760 3.863166 2.480399 3.093803 4.211109 4.080330 0.000000 3.897548 3.355161 7.232528 2.125729 2.454120 2.865288 3.512337 2.191220 3.951095 1.100053 3.437571 2.667709 3.443821 2.608723 4.673607 3.686742 5.788743 5.021938 5.934188 3.860474 4.607073 4.629461 5.821434 5.834897 6.359069 8.316617 3.858846 4.353567 2.531056 2.479913 4.995030 4.183568 1.785544 0.000000 2.342717 5.967029 8.505105 2.104280 3.931029 4.324538 3.505819 3.935428 2.195918 3.425325 1.101294 2.512872 4.916344 4.718177 5.951041 5.219762 7.052562 6.430709 7.258477 5.417496 5.404033 6.760446 6.720004 7.841965 7.841876 9.519450 3.847832 4.356415 4.977258 4.179160 2.546640 2.480346 3.771124 4.221843 0.000000 3.716834 6.025108 9.564131 2.110844 4.416724 4.082881 2.821238 3.356108 2.185022 2.773333 1.109420 3.271049 5.664058 4.802306 6.800293 6.004031 8.020520 7.344061 8.256514 4.873918 4.591481 6.245031 5.783731 7.154555 6.975831 10.623722 2.653825 3.837185 4.163430 4.054845 2.492009 3.089977 2.602629 3.766365 1.801212 0.000000 4.051247 2.638261 4.660794 5.051821 2.733789 3.930591 7.706906 6.688720 7.239441 5.627291 6.270723 3.841833 2.172040 2.834975 1.093077 3.433326 2.170726 3.918036 3.435321 4.862828 6.081390 5.009722 7.182763 6.305585 7.289145 4.951805 8.290909 8.502226 7.326215 6.344695 8.175795 6.941019 6.286671 4.980955 6.116719 6.896268 0.000000 3.293997 4.392648 4.551223 3.462433 2.677456 4.878475 4.584030 3.542625 4.493651 3.543428 4.486431 2.859043 2.178582 3.901729 3.434041 1.096062 3.918943 2.168244 3.433979 6.213960 7.164101 6.863184 8.497714 8.245744 8.986226 5.854548 5.515469 4.969989 4.185465 2.662855 5.533886 3.888130 4.638590 3.181176 4.778279 5.418938 4.338028 0.000000 3.273706 3.226970 8.132089 2.179203 2.479820 1.025219 4.848217 4.259993 4.510215 2.759159 3.122196 2.365514 3.911719 2.065933 4.673411 4.881562 6.067196 6.224168 6.729322 2.082597 2.528166 3.390169 3.934663 4.526985 4.759198 8.923203 4.918484 5.924092 4.902981 4.693015 5.274167 4.921283 2.731369 2.819378 3.371022 3.112881 4.425426 4.802272 0.000000 5.612253 4.677672 2.790200 6.947284 4.663332 6.326202 9.237092 8.171493 8.784762 7.441880 8.111088 5.658125 3.431864 5.087148 2.165148 3.916489 1.093717 3.453328 2.193147 7.282520 8.544766 7.280377 9.628629 8.533961 9.633570 2.583954 10.002495 9.835173 8.765982 7.541928 9.730778 8.227027 8.276173 6.737295 7.913547 8.911189 2.484082 5.012500 6.777868 0.000000 5.096999 5.879331 2.563889 5.912770 4.651282 6.983317 6.867454 5.902452 6.714793 6.048544 6.840415 5.057315 3.449690 5.777865 3.918637 2.184440 3.437286 1.093864 2.167499 8.278020 9.377549 8.695008 10.678994 10.088651 11.009399 4.025137 7.876732 7.022640 6.403962 4.886923 7.653993 5.887421 7.134320 5.570449 6.940554 7.842303 5.011698 2.518872 7.055192 4.348649 0.000000 5.261083 4.882555 10.362153 3.974712 4.741555 2.624761 5.952593 5.683200 5.718690 4.279887 4.317292 4.529367 6.158074 4.015616 6.783787 7.149904 8.194187 8.495871 8.959261 2.186502 1.098289 3.451516 2.174737 3.910612 3.442072 11.076698 5.596246 7.051148 6.127468 6.412391 6.185429 6.434534 3.647365 4.535094 4.571522 3.694376 6.338696 7.011293 2.277645 8.795767 9.320714 0.000000 6.234023 2.197363 8.375593 5.482213 4.215292 2.759820 7.836606 6.715970 7.930245 5.298381 6.750863 5.276204 4.959199 2.786004 4.982330 6.123453 6.146140 7.111493 7.121600 2.175594 3.442992 1.091058 3.927994 2.187275 3.456275 8.781356 7.883441 8.809279 6.888967 6.997551 8.830747 8.218684 5.200327 4.566106 7.075727 6.731057 4.373360 6.450817 3.765392 6.475857 8.060433 4.349402 0.000000 7.711635 6.412285 12.407767 6.397458 6.939046 4.590478 8.080460 7.786767 8.039876 6.433737 6.724328 6.954158 8.290758 5.909854 8.736302 9.363091 10.127681 10.672524 11.019858 3.446841 2.169288 3.932660 1.095726 3.435497 2.182354 12.997704 7.527724 9.140302 8.000786 8.607964 8.420849 8.839766 5.613522 6.553571 7.009230 5.959612 8.127542 9.279586 4.611607 10.595309 11.535615 2.494401 5.023659 0.000000 8.408684 4.703795 10.812128 7.430982 6.594199 4.667294 9.557458 8.574184 9.741100 7.154846 8.495989 7.465198 7.448926 5.155508 7.429616 8.611512 8.561750 9.614698 9.593040 3.432588 3.908311 2.164639 3.433140 1.095976 2.177066 11.114307 9.356581 10.560644 8.602647 9.057994 10.520997 10.216353 6.728286 6.578775 8.849984 8.196343 6.711778 8.870467 5.499356 8.770974 10.551787 5.006571 2.506800 4.345080 0.000000 9.020464 6.361370 12.616960 7.807945 7.678390 5.359121 9.676715 9.033295 9.805407 7.624400 8.505524 8.143123 8.824136 6.355164 9.013508 9.979432 10.296599 11.156967 11.302383 3.938476 3.442092 3.454554 2.183556 2.183935 1.095081 13.031272 9.226678 10.718235 9.087301 9.744658 10.371070 10.492011 6.910395 7.388406 8.843930 7.911922 8.293258 10.064273 5.833014 10.601883 12.074379 4.347393 4.361113 2.520224 2.514525 0.000000 8.132129 7.893367 2.048622 9.534944 7.556063 9.608855 11.149697 10.123678 10.792768 9.881056 10.566817 8.328299 6.110394 8.282231 5.363760 5.714173 3.959441 4.432182 3.328092 10.683238 11.957992 10.696096 13.104896 11.973337 13.121658 1.099870 12.102163 11.432679 10.624837 9.211403 11.700006 9.974657 10.878268 9.209528 10.402183 11.532474 6.048550 6.599830 9.953773 3.677599 4.493030 12.130574 9.824606 14.073432 12.150344 14.099560 0.000000 6.972789 6.960805 2.133291 8.599547 6.555533 8.497094 10.551922 9.601343 10.016897 9.152758 9.593246 7.286113 5.181260 7.256976 4.219346 5.121155 2.874584 4.091886 2.775002 9.560028 10.777360 9.640163 11.920584 10.910860 11.991155 1.107467 11.453196 10.970735 10.228836 8.786133 10.891133 9.254423 10.104975 8.540002 9.303098 10.525725 4.743603 6.125454 8.814212 2.382468 4.520424 10.922390 8.842767 12.855715 11.149807 12.970646 1.804846 0.000000 7.547622 6.468994 2.133252 8.765551 6.560592 8.373657 10.663364 9.511165 10.373461 9.046413 9.946452 7.561116 5.178742 7.035302 4.218342 5.117515 2.868364 4.092852 2.773624 9.315847 10.644460 9.178289 11.703599 10.397765 11.601281 1.107485 11.518734 11.087788 9.967373 8.722205 11.347346 9.696250 9.954621 8.264019 9.839879 10.814987 4.740951 6.120122 8.856159 2.371641 4.523082 10.937467 8.255811 12.710350 10.499395 12.540506 1.804868 1.809654 0.000000 0.2463098 0.1268670 0.0909163 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= 289 290 291 291 291 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 16950 LenP2D= 51855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 290 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1163.80487511712 -1163.56541445305 0.239460664074 -1164.17101785391 -0.605603400863 -1164.27922262351 -0.108204769598 -1164.33513347082 -0.055910847313 -1164.34668411109 -0.011550640272 -1164.34763728163 -0.000953170540 -1164.34772978780 -0.000092506163 -1164.34775528815 -0.000025500356 -1164.34767090124 0.000084386913 -1164.34768014487 -0.000009243627 -1164.34767515303 0.000004991841 -1164.34768190425 -0.000006751222 -1164.34768209835 -0.000000194104 -1164.34768210257 -0.000000004220 -1164.34768210270 -0.000000000125 -1164.34768210277 -0.000000000075 -1164.34768210282 -0.000000000043 -1164.34768210 18 1.159476672886e+03 -7.328304207043e+03 2.697413563856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. -2.71326520e-01 -1.12628583e+00 3.42452864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032108502 -0.018499495 -0.062389484 0.023806023 0.051827590 0.033315994 0.009489019 -0.003699837 0.004257757 0.015582186 -0.001091370 0.003910778 -0.003937096 -0.005102413 0.003853026 0.004160265 0.003194769 0.002389177 0.002530312 -0.007946980 0.004744782 0.004345979 -0.000199960 0.005855609 0.005174804 -0.003637021 -0.003589967 -0.008851914 0.010300260 0.003915381 -0.010511082 0.004300679 -0.012518702 -0.037248393 0.020353493 0.050608529 -0.016401118 0.000751692 -0.003524076 -0.025961105 -0.053151963 -0.032281705 -0.006320955 0.001581323 -0.002695995 -0.005577000 -0.003709917 0.000037260 0.002657408 0.004896213 -0.001360000 0.000103125 0.000339343 -0.001222772 0.000636865 -0.012111577 0.006808166 0.012591571 -0.017456802 -0.006574451 0.001768104 -0.000193515 0.000291556 0.012876607 0.007125693 0.007819149 -0.010112352 -0.002752365 -0.004433638 -0.001179666 0.006877840 0.003891138 -0.008075517 0.008039889 0.002307130 0.007071500 -0.009306162 0.006862009 -0.002019239 0.000912181 -0.000122878 -0.000070235 -0.000173835 0.000051981 -0.001479797 0.000883701 0.000379424 -0.009382058 -0.005117192 0.000772079 -0.001704417 0.000319913 -0.000761666 -0.001336599 0.002038512 0.000075375 0.004064014 -0.000625141 0.000025515 -0.000176236 -0.004714562 -0.005203611 -0.000512960 0.001970771 0.008635656 0.002760957 -0.000362459 0.001218651 -0.001009181 -0.000259603 -0.000658354 0.004191506 0.005860538 -0.002399904 0.003970807 -0.000657713 0.002559070 0.003244900 0.004187738 -0.001679198 0.003141033 -0.001605208 0.001727200 0.000245145 -0.006170817 -0.003587220 -0.003536187 -0.002460747 -0.002589453 -0.003793982 -0.000903184 -0.001643451 0.000785850 0.002920110 0.001958236 -0.004596882 0.003567582 0.000690654 0.004706109 0.006411971 -0.002581312 0.001893287 0.004161276 -0.007997475 -0.000111910 0.009086762 0.000854029 0.062389484 0.012340315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1164.36965737290 -1164.36972540420 -0.000068031302 -1164.36972261931 0.000002784891 -1164.36992577047 -0.000203151159 -1164.36993477176 -0.000009001290 -1164.36992754487 0.000007226891 -1164.36993606851 -0.000008523638 -1164.36993637438 -0.000000305871 -1164.36993637594 -0.000000001560 -1164.36993637632 -0.000000000384 -1164.36993637642 -0.000000000097 -1164.36993637636 0.000000000061 -1164.36993638 12 1.158627018084e+03 -7.284859590264e+03 2.676075695173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789971 -18.746220 -18.740279 -14.048006 -14.047744 -14.042247 -10.038219 -10.037433 -9.961938 -9.956927 -9.948905 -9.948539 -9.942228 -9.942024 -9.912700 -9.910507 -9.909319 -9.909169 -9.908576 -9.907929 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0.158275 0.163512 0.163829 0.168261 0.170662 0.175521 0.182620 0.184103 0.188880 0.192717 0.197868 0.201803 0.205479 0.208128 0.213731 0.217920 0.224816 0.228169 0.233014 0.236469 0.245306 0.252852 0.259723 0.261895 0.274309 0.274987 0.282869 0.285874 0.290241 0.295356 0.296722 0.298356 0.302053 0.303450 0.309853 0.315969 0.320520 0.328197 0.334847 0.341828 0.343680 0.352525 0.354506 0.358411 0.363196 0.365090 0.368040 0.376550 0.379344 0.381397 0.388950 0.395451 0.398589 0.402647 0.404365 0.410713 0.413379 0.416772 0.421872 0.423915 0.430140 0.434265 0.437454 0.439523 0.445753 0.448183 0.456098 0.464073 0.473100 0.476358 0.485504 0.486554 0.490845 0.497663 0.504306 0.519256 0.522862 0.544464 0.568075 0.586434 0.591104 0.603978 0.607266 0.612661 0.625697 0.627928 0.641388 0.651623 0.654124 0.662004 0.670342 0.683820 0.703413 0.710133 0.732832 0.734161 0.764987 0.768348 0.779552 0.793559 0.800761 0.823087 0.829908 0.839489 0.859004 0.864442 0.885240 0.895250 0.899794 0.908067 0.910432 0.914590 0.931533 0.936320 0.951940 0.956704 0.968488 0.978768 0.996837 1.004221 1.005339 1.024284 1.028309 1.039699 1.047742 1.053076 1.055914 1.062081 1.075071 1.090379 1.098067 1.104642 1.107489 1.122283 1.140334 1.147284 1.157281 1.175010 1.179429 1.205857 1.217717 1.243526 1.252372 1.267014 1.304690 1.319946 1.352898 1.366474 1.393505 1.434792 1.439839 1.470498 1.492504 1.508523 1.544952 1.718958 1.748362 1.801473 22.281635 22.323517 22.413674 22.439859 22.465539 22.514969 22.545516 22.550218 22.559008 22.564475 22.583115 22.592071 22.632417 22.633972 22.651158 22.655800 22.679418 22.720616 22.771434 22.785331 31.485550 31.519447 31.560391 41.558712 41.560490 41.575449 29.116497 29.116894 29.116916 22.046875 22.044894 22.043941 15.958823 15.958201 15.957141 15.957285 15.958176 15.958326 15.956220 15.958213 15.957642 15.954786 15.956161 15.958483 15.954320 15.957763 15.954261 15.955833 15.954523 15.956208 15.954469 15.954550 2.246033 2.539587 2.485614 2.197305 2.071973 1.971562 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1.419042 1.285610 1.460786 1.654272 1.392274 1.485499 1.539756 1.529605 1.462632 1.801287 1.542115 1.760346 1.481768 1.690673 1.436766 2.146245 1.551632 1.518626 1.687355 1.413868 1.997018 1.838829 1.708553 1.957606 1.689180 1.827890 1.671267 1.843011 1.823203 1.637189 1.970248 2.194688 1.941504 1.853758 2.470884 1.887774 1.858116 1.750529 1.790974 1.858693 2.258868 2.474877 1.752292 2.320978 2.153098 2.162380 2.165250 1.970260 1.938042 2.165518 2.190240 2.120849 2.095283 2.125459 2.061302 2.923454 2.041728 1.969852 2.050942 2.103509 2.198011 2.266622 2.507536 3.221285 2.585435 2.332808 2.066285 2.353560 1.987660 2.182822 2.279867 2.432007 2.642417 2.382605 2.390264 2.721120 2.468085 2.611753 2.591710 2.481488 2.669752 2.741838 2.612132 2.698950 2.842349 2.717749 2.863565 2.884067 2.820564 2.887746 2.841590 2.765859 2.854806 2.879175 2.927157 2.894407 2.893753 2.908191 2.828729 2.946851 2.937768 2.923280 2.921346 2.971248 2.622002 2.858566 2.791778 2.738563 2.767227 2.889601 2.684478 2.775522 2.716804 2.739594 2.717151 2.790041 2.781861 2.747555 2.708556 2.797810 2.837198 2.709141 2.886866 2.760935 2.789043 2.826538 2.825909 2.898536 3.168161 3.504191 3.240178 3.528341 3.344477 4.178647 5.151438 5.154165 5.365159 57.408007 57.407396 57.394675 57.397065 57.412122 57.390804 57.407486 57.408330 57.406313 57.412004 57.407987 57.398655 57.392757 57.391763 57.382833 57.375348 57.396185 57.398645 57.381194 57.383468 80.072268 80.072462 80.072256 105.843341 105.842988 105.842275 1.158627018084D+03 PT12784.300S 2018-02-23T16:21:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.155184 -0.225231 -0.259261 -0.138779 -0.407216 -0.514870 -0.402054 -0.366270 -0.392118 -0.404167 -0.399777 0.105183 0.509337 0.208271 -0.326971 -0.282267 -0.367744 -0.393128 0.337766 0.492668 -0.468172 -0.326074 -0.200286 -0.233901 -0.261921 -0.541502 0.195690 0.224506 0.215119 0.195133 0.210994 0.233840 0.216465 0.253754 0.256461 0.214838 0.252582 0.190004 0.336630 0.247001 0.254879 0.228942 0.308743 0.226515 0.228724 0.230348 0.243610 0.224195 0.224694 0.00000 -14.04225 -10.03822 -10.03743 -9.96194 -9.95693 -9.94890 -9.94854 -9.94223 -9.94202 -9.91270 -9.91051 -9.90932 -9.90917 -9.90858 -9.90793 -9.90568 -9.90491 -9.90461 -9.90208 -9.90190 -9.89794 -0.98161 -0.96537 -0.96223 -0.88033 -0.86606 -0.85371 -0.77461 -0.76595 -0.73753 -0.70587 -0.69128 -0.68138 -0.67662 -0.67115 -0.64209 -0.62588 -0.59557 -0.58528 -0.56844 -0.55798 -0.55294 -0.53625 -0.53148 -0.51045 -0.49997 -0.48429 -0.47928 -0.45933 -0.44110 -0.43633 -0.43150 -0.42533 -0.41496 -0.41008 -0.40304 -0.39742 -0.39514 -0.39323 -0.38813 -0.38438 -0.37900 -0.37783 -0.36995 -0.36889 -0.35930 -0.35905 -0.35213 -0.34680 -0.33733 -0.33062 -0.32574 -0.31937 -0.31781 -0.30993 -0.30359 -0.29826 -0.29603 -0.28532 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0.08872 0.21286 0.23852 1.17435 0.81410 0.75184 0.54723 0.95535 0.86322 0.80756 0.12352 0.08726 0.21109 1.17442 0.81415 0.75661 0.51378 0.92072 0.88146 0.80079 0.11000 0.03166 0.19640 1.17442 0.81411 0.75586 0.53502 0.90460 0.89940 0.79673 -0.04188 0.16556 0.21234 1.17440 0.81419 0.75332 0.52785 0.92053 0.88435 0.80409 0.11025 0.08907 0.18033 1.17435 0.81432 0.74827 0.68745 0.90243 0.78991 0.94284 0.19262 0.10584 0.18089 0.51265 0.29628 0.51458 0.25803 0.51227 0.27337 0.51241 0.28620 0.51277 0.27828 0.51140 0.25978 0.51314 0.26851 0.51419 0.22769 0.50875 0.23078 0.51402 0.27939 0.51340 0.23745 0.51580 0.26194 0.48917 0.16592 0.51542 0.24397 0.51157 0.24016 0.51594 0.26690 0.50617 0.18810 0.51616 0.25930 0.51584 0.25851 0.51575 0.25601 0.51313 0.24268 0.51164 0.26603 0.51170 0.26588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.207908 -0.248204 -0.266130 -0.171316 -0.398345 -0.487438 -0.399656 -0.379010 -0.383414 -0.382986 -0.375617 0.131134 0.521988 0.190033 -0.325924 -0.337827 -0.347454 -0.356604 0.327542 0.488408 -0.453301 -0.335501 -0.199982 -0.216167 -0.258381 -0.538914 0.191075 0.227399 0.214354 0.201394 0.208946 0.228815 0.218349 0.258116 0.260472 0.206587 0.249146 0.222262 0.344907 0.240606 0.248270 0.217165 0.305724 0.224545 0.225655 0.228245 0.244195 0.222326 0.222425 0.00000 -8.37376876e-01 -9.60548912e-01 2.68104793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1284 -2.4415 0.6815 3.3099 -130.1449 -137.6773 -161.0667 17.6618 1.3901 -7.2707 12.8181 5.2856 -18.1037 17.6618 1.3901 -7.2707 89.2863 -30.6250 -7.9735 11.4087 88.9860 -40.7381 0.6423 -10.8513 10.2684 -28.0359 -8605.2301 -4795.2429 -830.9371 667.4536 -125.3083 255.2544 53.0663 -116.1336 -35.0990 -2157.0061 -1860.2878 -985.5330 -10.3277 -89.1226 126.1384 0 -1164.3699364 5.471E-9 2.477E-5 9.5299436,3.9297463,-13.4596899,13.1311488,1.0335122,-5.4056087 C01 [X(C20H23N3O3)] -0.8373769 -0.9605489 0.2681048 @ -0.000038725 0.000000573 0.000056990 0.000021612 0.000040494 0.000006361 0.000010147 0.000013891 0.000009115 -0.000075488 -0.000107008 0.000010300 0.000005620 -0.000046444 0.000062273 -0.000012798 -0.000014916 0.000060603 0.000025162 0.000004295 -0.000014395 -0.000015424 0.000014862 -0.000007009 -0.000008771 0.000001512 0.000020733 0.000026829 -0.000001983 0.000012220 0.000024758 0.000032011 0.000006581 0.000101432 0.000088919 -0.000136352 0.000013704 0.000018889 -0.000003839 -0.000065480 0.000011912 -0.000046748 0.000003188 0.000011825 -0.000004311 0.000006773 -0.000003545 0.000009353 0.000009940 -0.000008178 0.000012322 -0.000011492 -0.000010497 0.000003957 -0.000013037 0.000014769 -0.000007901 0.000028928 0.000008817 -0.000024180 -0.000003040 0.000008111 -0.000008994 -0.000006434 -0.000020256 0.000015914 0.000000469 0.000000374 -0.000002731 0.000007725 -0.000006947 -0.000003220 -0.000003311 -0.000006245 -0.000002123 -0.000016343 -0.000018135 0.000010102 -0.000005699 -0.000005968 -0.000006393 -0.000007802 -0.000002521 -0.000003786 -0.000002680 0.000006311 -0.000006980 0.000001357 -0.000015027 0.000000895 0.000000524 0.000010645 -0.000015080 0.000007598 -0.000008883 0.000002279 -0.000008983 -0.000003165 0.000004201 -0.000001728 -0.000005174 -0.000013836 0.000004363 0.000009678 -0.000004100 -0.000008217 -0.000012343 -0.000010015 0.000000085 -0.000002371 0.000005840 -0.000007501 -0.000000672 0.000001740 0.000002038 -0.000012366 -0.000005822 -0.000000894 0.000002549 0.000004746 0.000003532 0.000002901 0.000002935 0.000002507 0.000001516 -0.000006615 0.000005908 0.000004381 -0.000004409 0.000001894 -0.000002482 -0.000003457 -0.000002840 -0.000002190 0.000000030 0.000001297 -0.000000691 -0.000001656 0.000000397 0.000000498 0.000008853 0.000000398 0.000004513 0.000006235 -0.000001499 0.000003761 0.000009375 330.2322999999998 AuxInfo=1/0/N:26,25,7,23,24,8,9,21,22,15,16,17,18,10,11,20,13,19,14,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49O1O1ONNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s4s5;s5;s2s5s6;s13;s13;s15;s16;s3s17s18;s6;s20;s20;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s6;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000256859 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2322999999998 0 1 AuxInfo=1/0/N:26,25,7,23,24,8,9,21,22,15,16,17,18,10,11,20,13,19,14,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49O1O1ONNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s4s5;s5;s2s5s6;s13;s13;s15;s16;s3s17s18;s6;s20;s20;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s6;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29248.inp" -scrdir="/scratch/" chk=000256859-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 000256859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000045 0.095881 0.024722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.7869342613 306 716 306 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2322999999998 AuxInfo=1/0/N:26,25,7,23,24,8,9,21,22,15,16,17,18,10,11,20,13,19,14,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49O1O1ONNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s4s5;s5;s2s5s6;s13;s13;s15;s16;s3s17s18;s6;s20;s20;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s6;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622231 0.000000 6.293614 6.294992 0.000000 2.342788 4.265903 7.554531 0.000000 2.373176 2.356851 5.679531 2.408884 0.000000 3.823092 2.350223 7.855786 2.900243 2.383476 0.000000 4.657406 6.715894 9.106073 2.934427 5.004493 5.532871 0.000000 4.363753 5.489767 8.077909 2.500590 4.014172 4.704954 1.546407 0.000000 3.639363 6.702241 8.789019 2.504452 4.675915 5.348090 1.546783 2.543403 0.000000 3.674150 4.226698 7.867585 1.489726 2.926509 3.171309 2.557776 1.548310 2.967960 0.000000 2.799048 5.696293 8.595966 1.487728 3.776027 4.050461 2.542323 2.950412 1.545575 2.502139 0.000000 1.262621 3.702622 6.404534 1.400551 1.452809 2.845415 4.076855 3.486725 3.425846 2.552844 2.474017 0.000000 2.889436 2.806775 4.229031 3.603425 1.452323 3.704636 5.852271 4.790882 5.513965 4.036683 4.868488 2.460109 0.000000 3.554505 1.262893 6.533891 3.074532 1.440810 1.393695 5.700204 4.629059 5.554262 3.264739 4.466491 2.562806 2.486353 0.000000 3.765429 2.947012 3.762911 4.821401 2.500678 4.289079 7.237033 6.183891 6.816198 5.329605 6.050100 3.577373 1.410165 3.042614 0.000000 3.327104 3.954153 3.682677 3.956922 2.468749 4.808567 5.550027 4.488377 5.325640 4.203957 5.083085 3.018606 1.416560 3.649334 2.441688 0.000000 4.770239 4.141722 2.498294 6.012990 3.789148 5.687853 8.189796 7.122129 7.778882 6.469401 7.185536 4.753724 2.448753 4.403218 1.410767 2.822902 0.000000 4.416408 4.917478 2.383763 5.333192 3.763852 6.088397 6.730553 5.701115 6.494561 5.570597 6.377364 4.336956 2.449998 4.844067 2.824960 1.404470 2.454617 0.000000 5.039389 4.993981 1.403665 6.225105 4.280185 6.459205 7.969808 6.917406 7.638149 6.570786 7.324672 5.059239 2.828419 5.149642 2.445638 2.440710 1.417327 1.417146 0.000000 5.185774 2.979542 9.019244 4.119497 3.758453 1.423028 6.490982 5.700787 6.433552 4.165758 5.105682 4.247967 4.990947 2.529321 5.395641 6.129266 6.767887 7.367858 7.644851 0.000000 5.730445 4.378503 10.256060 4.487693 4.774650 2.421739 6.584664 6.082780 6.482591 4.604733 5.106677 4.893652 6.122672 3.758497 6.615195 7.202461 8.014173 8.504668 8.863833 1.422900 0.000000 6.258806 2.908080 9.174997 5.312919 4.489984 2.509661 7.621797 6.655287 7.688969 5.173188 6.428634 5.301864 5.475588 3.070231 5.639226 6.649224 6.902800 7.756022 7.867388 1.421067 2.456724 0.000000 7.127154 5.379203 11.467022 5.860712 6.107524 3.725971 7.762431 7.282501 7.751467 5.853238 6.411380 6.299459 7.409187 4.975147 7.802123 8.516271 9.177682 9.792968 10.090579 2.458044 1.408848 2.836970 0.000000 7.553259 4.272367 10.518150 6.506283 5.885962 3.776257 8.650758 7.760699 8.775821 6.303091 7.496563 6.616349 6.885809 4.476596 6.997991 8.055625 8.231135 9.154170 9.233295 2.444517 2.812350 1.411902 2.438083 0.000000 7.943637 5.346251 11.595508 6.753322 6.586470 4.264201 8.728297 8.051215 8.819611 6.608372 7.506290 7.054909 7.748312 5.275300 7.978101 8.901615 9.283548 10.092625 10.265550 2.843399 2.448650 2.463856 1.414709 1.413558 0.000000 7.221464 6.856378 1.464670 8.618520 6.560578 8.559073 10.402179 9.356869 10.020585 8.999894 9.689174 7.384275 5.129686 7.242826 4.296488 4.890361 2.886499 3.723957 2.450944 9.618440 10.891023 9.637251 12.030177 10.916508 12.051527 0.000000 5.323448 7.055104 10.055463 3.349088 5.561345 5.629002 1.110010 2.181393 2.182661 2.846509 2.827867 4.664559 6.577837 6.030134 7.932000 6.433367 8.981674 7.677072 8.869782 6.383167 6.269517 7.535501 7.325208 8.423495 8.345770 11.316589 0.000000 5.423191 7.597022 9.406267 3.938616 5.851891 6.578464 1.105811 2.190175 2.193182 3.516618 3.506384 4.950443 6.530383 6.639337 7.932317 6.013920 8.761844 7.056133 8.377075 7.556415 7.676361 8.645509 8.835664 9.681344 9.781518 10.766596 1.778627 0.000000 5.399473 5.832539 8.601047 3.444117 4.728078 5.212356 2.197707 1.106694 3.510263 2.172296 3.944808 4.432645 5.462745 5.134985 6.824319 5.122705 7.725947 6.265676 7.485829 6.033894 6.417915 6.845245 7.495005 7.858249 8.161883 9.887382 2.498522 2.555093 0.000000 4.124096 5.471155 7.169102 2.806064 3.827313 5.062730 2.184509 1.108394 2.836650 2.178146 3.380104 3.383568 4.282555 4.694715 5.687997 3.701583 6.462671 4.794969 6.088519 6.207068 6.764606 7.088755 8.025912 8.296613 8.726143 8.501638 3.095783 2.500308 1.782334 0.000000 4.383718 7.706278 9.723620 3.449649 5.676798 6.186537 2.197011 3.509470 1.106396 3.964646 2.175323 4.351192 6.528984 6.522289 7.789707 6.351025 8.745432 7.473516 8.604212 7.188752 7.058881 8.503592 8.264001 9.516855 9.427587 10.946299 2.499760 2.557632 4.362157 3.855516 0.000000 3.286669 6.736731 7.997201 2.798915 4.539962 5.684745 2.191012 2.839278 1.106795 3.386747 2.172155 3.304561 5.108619 5.643622 6.394172 4.722890 7.207782 5.756520 6.930942 6.910069 7.134452 8.106264 8.465907 9.291913 9.466666 9.258203 3.100948 2.515069 3.861108 2.684352 1.782625 0.000000 4.439176 4.592447 8.885700 2.119824 3.684071 3.169089 2.853733 2.187551 3.396273 1.108650 2.791537 3.334391 4.935070 3.656623 6.136884 5.249628 7.354901 6.625970 7.565420 3.828420 3.998277 4.878232 5.127977 5.830449 5.951932 9.969305 2.694760 3.863166 2.480400 3.093804 4.211109 4.080330 0.000000 3.897548 3.355161 7.232528 2.125728 2.454120 2.865288 3.512337 2.191219 3.951095 1.100053 3.437571 2.667709 3.443820 2.608723 4.673607 3.686741 5.788742 5.021938 5.934187 3.860475 4.607073 4.629461 5.821434 5.834898 6.359069 8.316617 3.858846 4.353567 2.531055 2.479912 4.995030 4.183568 1.785544 0.000000 2.342716 5.967029 8.505105 2.104280 3.931029 4.324538 3.505819 3.935428 2.195918 3.425326 1.101294 2.512872 4.916344 4.718177 5.951040 5.219762 7.052562 6.430709 7.258477 5.417495 5.404032 6.760446 6.720003 7.841964 7.841875 9.519450 3.847832 4.356416 4.977258 4.179161 2.546641 2.480346 3.771124 4.221843 0.000000 3.716834 6.025108 9.564131 2.110844 4.416724 4.082881 2.821237 3.356107 2.185022 2.773333 1.109420 3.271049 5.664058 4.802306 6.800292 6.004031 8.020519 7.344061 8.256514 4.873918 4.591480 6.245030 5.783731 7.154555 6.975831 10.623722 2.653825 3.837185 4.163430 4.054845 2.492009 3.089976 2.602628 3.766364 1.801212 0.000000 4.051247 2.638261 4.660794 5.051820 2.733788 3.930591 7.706906 6.688720 7.239441 5.627290 6.270722 3.841833 2.172040 2.834974 1.093078 3.433326 2.170725 3.918035 3.435320 4.862828 6.081389 5.009722 7.182762 6.305585 7.289145 4.951805 8.290908 8.502226 7.326214 6.344695 8.175795 6.941019 6.286671 4.980955 6.116718 6.896267 0.000000 3.293998 4.392648 4.551223 3.462433 2.677457 4.878475 4.584030 3.542625 4.493651 3.543428 4.486432 2.859043 2.178582 3.901729 3.434041 1.096063 3.918943 2.168244 3.433979 6.213961 7.164101 6.863184 8.497715 8.245745 8.986227 5.854548 5.515469 4.969989 4.185464 2.662855 5.533886 3.888130 4.638591 3.181176 4.778279 5.418938 4.338028 0.000000 3.273705 3.226970 8.132089 2.179203 2.479820 1.025219 4.848218 4.259993 4.510216 2.759159 3.122197 2.365513 3.911719 2.065933 4.673411 4.881562 6.067196 6.224168 6.729321 2.082597 2.528165 3.390169 3.934663 4.526985 4.759198 8.923203 4.918484 5.924092 4.902982 4.693016 5.274167 4.921282 2.731369 2.819378 3.371021 3.112880 4.425425 4.802272 0.000000 5.612254 4.677672 2.790200 6.947284 4.663332 6.326202 9.237092 8.171493 8.784762 7.441880 8.111088 5.658125 3.431864 5.087148 2.165149 3.916489 1.093717 3.453328 2.193147 7.282520 8.544765 7.280376 9.628629 8.533961 9.633570 2.583954 10.002495 9.835174 8.765982 7.541929 9.730779 8.227028 8.276173 6.737295 7.913547 8.911189 2.484083 5.012501 6.777868 0.000000 5.096999 5.879331 2.563889 5.912769 4.651281 6.983317 6.867454 5.902451 6.714793 6.048543 6.840414 5.057314 3.449690 5.777864 3.918636 2.184440 3.437286 1.093864 2.167499 8.278020 9.377549 8.695007 10.678994 10.088650 11.009398 4.025137 7.876732 7.022640 6.403962 4.886924 7.653993 5.887421 7.134320 5.570448 6.940554 7.842302 5.011698 2.518871 7.055191 4.348649 0.000000 5.261083 4.882556 10.362154 3.974712 4.741555 2.624761 5.952592 5.683199 5.718689 4.279887 4.317292 4.529367 6.158074 4.015616 6.783787 7.149904 8.194187 8.495871 8.959261 2.186502 1.098288 3.451516 2.174738 3.910612 3.442071 11.076698 5.596245 7.051147 6.127468 6.412391 6.185429 6.434533 3.647364 4.535094 4.571521 3.694376 6.338695 7.011293 2.277645 8.795767 9.320714 0.000000 6.234022 2.197363 8.375593 5.482213 4.215291 2.759819 7.836606 6.715970 7.930245 5.298380 6.750863 5.276203 4.959199 2.786004 4.982330 6.123453 6.146139 7.111492 7.121599 2.175594 3.442993 1.091058 3.927994 2.187276 3.456275 8.781356 7.883441 8.809279 6.888967 6.997550 8.830747 8.218684 5.200327 4.566106 7.075726 6.731057 4.373359 6.450817 3.765392 6.475857 8.060432 4.349402 0.000000 7.711635 6.412285 12.407767 6.397459 6.939046 4.590478 8.080459 7.786766 8.039876 6.433737 6.724328 6.954157 8.290758 5.909854 8.736302 9.363090 10.127680 10.672524 11.019857 3.446841 2.169288 3.932660 1.095726 3.435497 2.182354 12.997704 7.527724 9.140302 8.000786 8.607964 8.420849 8.839765 5.613521 6.553571 7.009230 5.959611 8.127541 9.279587 4.611607 10.595308 11.535614 2.494401 5.023659 0.000000 8.408685 4.703796 10.812129 7.430983 6.594200 4.667295 9.557459 8.574185 9.741101 7.154846 8.495990 7.465199 7.448926 5.155509 7.429616 8.611513 8.561750 9.614699 9.593040 3.432588 3.908312 2.164640 3.433140 1.095976 2.177066 11.114308 9.356581 10.560645 8.602648 9.057994 10.520997 10.216353 6.728287 6.578776 8.849984 8.196343 6.711779 8.870469 5.499356 8.770974 10.551787 5.006571 2.506800 4.345080 0.000000 9.020463 6.361370 12.616960 7.807944 7.678389 5.359120 9.676714 9.033295 9.805407 7.624400 8.505524 8.143122 8.824135 6.355164 9.013507 9.979431 10.296598 11.156966 11.302382 3.938475 3.442092 3.454554 2.183555 2.183934 1.095081 13.031271 9.226677 10.718234 9.087301 9.744657 10.371070 10.492010 6.910394 7.388406 8.843929 7.911921 8.293258 10.064273 5.833013 10.601882 12.074378 4.347393 4.361113 2.520224 2.514524 0.000000 8.132129 7.893366 2.048621 9.534943 7.556063 9.608855 11.149697 10.123678 10.792768 9.881055 10.566817 8.328299 6.110394 8.282230 5.363760 5.714172 3.959442 4.432182 3.328092 10.683238 11.957992 10.696096 13.104896 11.973337 13.121658 1.099870 12.102162 11.432679 10.624836 9.211403 11.700006 9.974657 10.878268 9.209527 10.402183 11.532473 6.048550 6.599830 9.953772 3.677599 4.493030 12.130574 9.824606 14.073432 12.150345 14.099559 0.000000 6.972789 6.960805 2.133291 8.599547 6.555532 8.497094 10.551922 9.601343 10.016897 9.152758 9.593247 7.286114 5.181260 7.256975 4.219346 5.121155 2.874585 4.091886 2.775002 9.560028 10.777360 9.640162 11.920585 10.910860 11.991155 1.107466 11.453196 10.970735 10.228836 8.786134 10.891133 9.254424 10.104976 8.540002 9.303099 10.525725 4.743604 6.125454 8.814212 2.382469 4.520424 10.922391 8.842767 12.855715 11.149808 12.970646 1.804846 0.000000 7.547623 6.468994 2.133252 8.765550 6.560592 8.373657 10.663364 9.511165 10.373461 9.046413 9.946452 7.561117 5.178742 7.035302 4.218342 5.117515 2.868364 4.092852 2.773624 9.315847 10.644460 9.178288 11.703600 10.397765 11.601281 1.107485 11.518734 11.087788 9.967374 8.722206 11.347347 9.696251 9.954622 8.264019 9.839879 10.814987 4.740952 6.120122 8.856159 2.371641 4.523082 10.937467 8.255811 12.710350 10.499395 12.540505 1.804868 1.809654 0.000000 C20H23N3O3 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 0 330.2322999999998 AuxInfo=1/0/N:26,25,7,23,24,8,9,21,22,15,16,17,18,10,11,20,13,19,14,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:49O1O1ONNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s1s4s5;s5;s2s5s6;s13;s13;s15;s16;s3s17s18;s6;s20;s20;s21;s22;s23s24;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s6;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2463098 0.1268670 0.0909163 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= 20503 NPrTT= 104811 LenC2= 16950 LenP2D= 51855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 290 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1163.81977812720 -1163.42389078985 0.395887337357 -1164.17380800430 -0.749917214456 -1164.32566781892 -0.151859814620 -1164.35846850187 -0.032800682950 -1164.36873883707 -0.010270335200 -1164.36951524198 -0.000776404905 -1164.36957971671 -0.000064474730 -1164.36960610713 -0.000026390423 -1164.36990209760 -0.000295990464 -1164.36991007755 -0.000007979951 -1164.36990309915 0.000006978394 -1164.36991330814 -0.000010208986 -1164.36991371523 -0.000000407089 -1164.36991372332 -0.000000008093 -1164.36991372379 -0.000000000468 -1164.36991372383 -0.000000000042 -1164.36991372381 0.000000000016 -1164.36991372 18 1.158627117925e+03 -7.284859522287e+03 2.676075556377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652384 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 6.59D+02 1.29D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.80D+02 2.44D+00. 147 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 7.30D-01 6.10D-02. 147 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 4.16D-04 2.05D-03. 98 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 6.68D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 6.43D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.70D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 700 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.579 -0.408 261.409 -5.266 7.766 160.760 595.708 -4.597 462.530 -16.973 32.341 302.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9644.200S 2018-02-23T17:01:47.000+01:00 -18.78997 -18.74622 -18.74028 -14.04800 -14.04774 -14.04225 -10.03821 -10.03743 -9.96194 -9.95693 -9.94890 -9.94854 -9.94223 -9.94202 -9.91270 -9.91052 -9.90933 -9.90917 -9.90857 -9.90792 -9.90569 -9.90492 -9.90461 -9.90208 -9.90190 -9.89795 -0.98161 -0.96537 -0.96223 -0.88033 -0.86606 -0.85371 -0.77461 -0.76596 -0.73753 -0.70587 -0.69128 -0.68138 -0.67662 -0.67115 -0.64209 -0.62588 -0.59557 -0.58528 -0.56844 -0.55798 -0.55295 -0.53625 -0.53148 -0.51045 -0.49997 -0.48429 -0.47929 -0.45933 -0.44110 -0.43633 -0.43150 -0.42532 -0.41496 -0.41008 -0.40304 -0.39742 -0.39514 -0.39322 -0.38813 -0.38438 -0.37900 -0.37783 -0.36995 -0.36889 -0.35930 -0.35905 -0.35213 -0.34680 -0.33733 -0.33062 -0.32574 -0.31938 -0.31781 -0.30993 -0.30359 -0.29826 -0.29603 -0.28532 -0.27809 -0.27177 -0.24426 -0.23032 -0.22631 -0.22471 -0.22196 -0.20867 -0.19647 -0.18117 -0.05428 -0.04276 -0.03789 -0.03432 -0.01966 0.01815 0.04030 0.04548 0.06435 0.07443 0.08261 0.09131 0.09334 0.09556 0.09636 0.09872 0.10259 0.10606 0.11692 0.11928 0.12660 0.13076 0.13646 0.13879 0.14706 0.15030 0.15178 0.15626 0.15827 0.16351 0.16382 0.16828 0.17066 0.17552 0.18262 0.18410 0.18888 0.19272 0.19787 0.20181 0.20549 0.20814 0.21374 0.21793 0.22479 0.22817 0.23301 0.23647 0.24532 0.25287 0.25970 0.26194 0.27431 0.27498 0.28285 0.28587 0.29024 0.29534 0.29673 0.29836 0.30205 0.30346 0.30986 0.31599 0.32052 0.32818 0.33484 0.34182 0.34368 0.35253 0.35451 0.35842 0.36320 0.36511 0.36805 0.37656 0.37934 0.38139 0.38895 0.39544 0.39859 0.40260 0.40438 0.41072 0.41340 0.41677 0.42188 0.42393 0.43014 0.43427 0.43745 0.43953 0.44576 0.44819 0.45610 0.46408 0.47310 0.47639 0.48552 0.48656 0.49085 0.49767 0.50431 0.51928 0.52286 0.54454 0.56808 0.58646 0.59113 0.60398 0.60727 0.61267 0.62570 0.62794 0.64138 0.65160 0.65413 0.66196 0.67034 0.68382 0.70342 0.71013 0.73284 0.73416 0.76498 0.76836 0.77957 0.79359 0.80081 0.82310 0.82995 0.83951 0.85900 0.86444 0.88524 0.89528 0.89981 0.90806 0.91043 0.91460 0.93153 0.93633 0.95195 0.95671 0.96849 0.97877 0.99685 1.00425 1.00534 1.02427 1.02829 1.03969 1.04773 1.05307 1.05591 1.06207 1.07507 1.09038 1.09805 1.10465 1.10749 1.12224 1.14034 1.14729 1.15730 1.17501 1.17944 1.20585 1.21772 1.24352 1.25238 1.26702 1.30469 1.31996 1.35291 1.36648 1.39350 1.43480 1.43984 1.47051 1.49250 1.50854 1.54498 1.71897 1.74839 1.80148 22.28163 22.32351 22.41368 22.43986 22.46554 22.51497 22.54552 22.55021 22.55900 22.56448 22.58311 22.59208 22.63242 22.63397 22.65116 22.65580 22.67941 22.72061 22.77143 22.78533 31.48555 31.51945 31.56039 41.55871 41.56049 41.57545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.207959 -0.248247 -0.266095 -0.171504 -0.398499 -0.487400 -0.399630 -0.379044 -0.383484 -0.382816 -0.375375 0.131355 0.522170 0.190163 -0.325910 -0.337869 -0.347400 -0.356678 0.327399 0.488381 -0.453366 -0.335517 -0.199950 -0.216152 -0.258358 -0.538960 0.191064 0.227406 0.214364 0.201374 0.208949 0.228788 0.218301 0.258077 0.260422 0.206497 0.249135 0.222251 0.344882 0.240634 0.248286 0.217173 0.305728 0.224535 0.225644 0.228244 0.244194 0.222350 0.222449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C C C C C C C C C C -0.207959 -0.248247 -0.266095 -0.171504 -0.398499 -0.142517 0.018840 0.036694 0.054253 0.093562 0.091544 0.131355 0.522170 0.190163 -0.076774 -0.115618 -0.106765 -0.108393 0.327399 0.488381 -0.236194 -0.029789 0.024585 0.009492 -0.030114 0.150033 0.00000 -7.53186324e-01 1.01825224e+00 -3.02987654e-01 3.56579473e+02 -4.07911194e-01 2.61409397e+02 -5.26612161e+00 7.76561881e+00 1.60760365e+02 -3.9583 -0.0003 0.0004 0.0005 2.9891 5.4662 13.4833 23.3360 29.0831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1759 23.3225 29.0784 37.2041 40.6018 50.2616 64.6560 86.4198 94.5361 112.1015 120.3993 148.8754 174.4002 195.2114 198.3217 215.6250 246.3659 250.5452 266.4806 283.7888 340.2733 351.1592 370.1493 383.8098 406.1594 409.4454 415.0459 416.7575 439.6586 452.0331 501.1906 509.7563 516.3712 535.1516 573.2738 592.0274 614.4941 626.0092 637.6621 662.5277 688.6405 696.9893 706.1932 719.8635 753.1527 767.2529 789.4257 798.0055 804.2219 805.9629 827.1260 839.6282 844.8194 845.8418 866.5955 905.9595 914.1128 935.1006 944.1036 950.6982 962.9873 970.8140 983.9505 988.9580 996.8428 997.8301 1006.0908 1026.3721 1035.5722 1072.7731 1086.5335 1091.2032 1112.9042 1113.2091 1116.8315 1134.2695 1155.6500 1156.5130 1166.5117 1171.7586 1178.7696 1187.8028 1208.0412 1226.0301 1230.8326 1254.1257 1269.4975 1282.9476 1286.2813 1300.0662 1321.7545 1332.2964 1337.5906 1340.6308 1351.9808 1363.8311 1377.2610 1383.6377 1391.2211 1423.5485 1434.5295 1437.4942 1450.1568 1456.2471 1460.8715 1465.1146 1467.8982 1472.1314 1473.9077 1487.3574 1500.9001 1529.5785 1585.5506 1594.3131 1601.7829 1616.4904 1623.5176 1637.9710 2959.9369 2971.2281 2972.2734 2980.2507 2985.8446 2993.1351 3040.8740 3047.7836 3047.9782 3059.2683 3094.2325 3103.4578 3106.4620 3124.8641 3130.7052 3134.0704 3142.8692 3156.8995 3164.3868 3169.9439 3179.4899 3196.9067 3465.4717 3.8394 4.5180 5.4649 3.8220 4.7591 4.4244 4.0219 6.0767 3.7975 5.6212 5.2805 4.1529 3.7240 3.2867 3.4435 4.8820 2.5610 1.5144 2.6186 3.1252 4.5373 4.1923 4.7447 2.8255 3.5050 3.0217 3.2694 2.9694 4.7375 3.4896 3.8201 2.7445 3.1170 2.9434 2.8040 6.1810 6.1557 4.8746 6.3546 1.4132 4.9763 2.0551 8.1287 3.6910 6.3048 1.6978 3.2998 1.5571 1.3119 4.2693 2.0603 1.4064 2.3539 1.6540 3.7644 2.7113 1.4332 1.4075 1.3522 1.3650 4.0324 1.3523 5.8616 8.2505 3.0306 1.3086 2.5441 2.2146 2.2894 2.6678 1.4409 1.6374 1.3872 1.2658 2.6314 3.0974 1.3383 1.3208 2.3642 1.0698 1.2911 1.1167 2.2184 2.7231 2.6336 1.2805 2.0521 4.3558 1.2311 1.3079 1.4372 1.2822 1.3929 1.5627 1.4005 1.3425 6.2338 3.6640 2.4422 3.8177 2.3794 1.1779 1.0979 1.0887 1.1079 1.0849 1.0499 1.0976 1.0855 2.4068 2.4179 2.0696 8.0307 7.7361 6.2830 5.4888 6.1739 5.2000 1.0329 1.0654 1.0676 1.0661 1.0647 1.0610 1.0959 1.1039 1.1017 1.1029 1.0956 1.0949 1.0885 1.0994 1.0866 1.0895 1.0933 1.0879 1.0999 1.0954 1.0966 1.0948 1.0764 0.0004 0.0014 0.0027 0.0031 0.0046 0.0066 0.0099 0.0267 0.0200 0.0416 0.0451 0.0542 0.0667 0.0738 0.0798 0.1337 0.0916 0.0560 0.1096 0.1483 0.3095 0.3046 0.3830 0.2452 0.3407 0.2985 0.3318 0.3039 0.5395 0.4201 0.5654 0.4202 0.4897 0.4967 0.5429 1.2764 1.3695 1.1255 1.5224 0.3655 1.3904 0.5882 2.3885 1.1269 2.1071 0.5888 1.2116 0.5842 0.4999 1.6339 0.8305 0.5842 0.9898 0.6972 1.6656 1.3111 0.7056 0.7252 0.7101 0.7269 2.2032 0.7509 3.3436 4.7543 1.7743 0.7677 1.5173 1.3745 1.4466 1.8089 1.0022 1.1487 1.0123 0.9242 1.9338 2.3479 1.0531 1.0408 1.8955 0.8654 1.0570 0.9283 1.9074 2.4117 2.3507 1.1866 1.9485 4.2241 1.2001 1.3024 1.4793 1.3409 1.4683 1.6548 1.5083 1.4712 6.9668 4.1329 2.7850 4.5582 2.8849 1.4341 1.3603 1.3603 1.3931 1.3721 1.3329 1.4014 1.3894 3.1371 3.2092 2.8528 11.8950 11.5856 9.4978 8.4503 9.5879 8.2199 5.3318 5.5414 5.5571 5.5790 5.5924 5.6006 5.9706 6.0418 6.0301 6.0816 6.1802 6.2134 6.1891 6.3254 6.2750 6.3049 6.3627 6.3877 6.4891 6.4855 6.5314 6.5921 7.6162 1.0390 2.5161 0.4246 0.9597 1.1265 2.1906 0.6487 3.7471 1.6909 1.7539 1.9057 1.3045 7.3240 0.3032 4.7456 4.2871 2.3730 1.8297 2.7470 2.3005 7.1626 3.1438 3.5987 3.3466 0.6930 0.1302 5.8082 0.3758 13.5044 1.5532 2.7154 22.2700 19.6684 48.7991 10.8004 10.4075 1.0929 9.1963 2.0768 13.6361 21.8989 43.6975 14.6572 0.7588 3.2467 94.4322 28.0698 0.2819 3.1731 2.6209 31.5321 2.1678 18.4951 12.9945 6.8452 4.8043 10.0551 7.0457 8.2468 0.1387 30.5966 0.1263 4.3946 25.9094 30.7065 3.4354 42.0872 8.1673 1.1302 5.7344 2.6488 21.5235 3.3989 0.0215 8.5630 374.9046 30.3505 6.5448 173.8349 5.4034 107.6612 8.2957 32.0567 242.9976 170.2883 2.3799 99.2064 42.3277 13.4527 2.3195 88.2399 0.7070 4.4769 15.4075 1.7981 24.5897 3.9083 55.4448 155.7745 1.9382 99.0594 14.3887 27.8045 8.6881 13.1509 16.8916 13.3821 18.3629 80.2356 143.8215 214.8745 570.9704 143.4741 137.3561 122.4619 74.5746 85.5519 117.9185 75.3755 18.2157 51.7785 17.0958 42.5616 27.0995 52.9902 41.2323 46.3873 68.2141 4.6743 10.1444 19.5904 29.1076 0.4370 17.2849 31.1058 14.2187 29.2008 8.5681 2.7895 7.1391 77.6026 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.05 0.08 -0.02 0.02 -0.04 0.03 0.05 0.04 0.06 0.01 -0.03 0.01 -0.03 0.04 0.02 -0.02 0.06 -0.08 -0.05 -0.10 -0.02 -0.04 -0.06 -0.05 0.02 -0.10 0.06 -0.05 -0.02 0.02 0.01 -0.05 0.00 -0.03 0.04 0.01 -0.01 0.03 0.00 -0.01 0.02 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