Gaussian 09 GINC-KIMIK2075 CBGUSER 000131835 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.23239999999976 0 1 AuxInfo=1/0/N:25,26,24,12,11,27,13,19,9,17,23,21,7,16,14,15,8,18,20,22,10,6,2,3,5,4,1/E:(1,2)/CRV:8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OOO1OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s6;s7;s9;s2s8;s10;s15;s14s16;s3s15;s13;s5s16;s18;s4s20s21;s19;s21;s23;s23;s4;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-405.inp" -scrdir="/scratch/" chk=000131835.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131835 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 R55 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 21 21 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 10 14 41 18 22 27 20 7 8 9 11 12 28 10 14 13 29 30 15 31 32 33 34 35 36 19 37 38 17 16 18 17 20 39 21 23 40 22 22 24 25 26 42 43 44 45 46 47 48 49 50 51 52 53 1.4549 1.3746 1.3579 0.9724 1.226 1.3823 1.4138 1.2259 1.5546 1.4965 1.5298 1.5394 1.5303 1.0972 1.3913 1.3845 1.5185 1.0974 1.0965 1.3898 1.0964 1.0946 1.0977 1.0902 1.0957 1.0965 1.504 1.0931 1.0937 1.3964 1.3958 1.4757 1.409 1.473 1.0879 1.4918 1.3465 1.0893 1.4841 1.3414 1.5029 1.5025 1.5059 1.0951 1.0954 1.0941 1.0948 1.0946 1.0949 1.0961 1.0923 1.0948 1.0956 1.0954 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 7 14 22 7 7 7 8 8 9 1 1 1 6 6 12 6 6 10 6 6 6 13 13 29 1 1 8 6 6 6 31 31 32 7 7 7 34 34 35 9 9 9 19 19 37 2 2 8 10 10 16 15 15 17 14 14 16 3 3 15 13 13 23 5 5 16 18 18 22 4 4 20 19 19 25 21 21 21 42 42 43 23 23 23 45 45 46 23 23 23 48 48 49 4 4 4 51 51 52 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 41 27 8 9 11 9 11 11 6 12 28 12 28 28 10 14 14 13 29 30 29 30 30 8 15 15 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 8 17 17 16 18 18 17 20 20 16 39 39 15 21 21 23 40 40 16 22 22 22 24 24 20 21 21 25 26 26 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 104.7801 109.2102 110.7235 98.4519 114.8842 110.2697 114.0419 109.1804 109.5204 107.6805 107.2938 106.8874 116.4251 110.5974 107.5245 109.6941 129.6518 120.6065 111.9384 111.2166 110.4207 110.6129 107.2623 105.0979 112.6895 125.4026 121.9029 111.4106 112.4952 111.4846 108.3657 106.6753 106.0877 113.5691 111.4183 109.5684 108.7074 107.3477 105.8678 112.9365 111.4186 111.9121 108.7383 107.2253 104.1447 122.0325 119.4329 118.5237 117.7397 121.6503 120.6088 120.5952 120.324 119.0808 120.6268 119.1964 120.1744 120.8603 120.9526 118.1871 128.0328 114.4753 117.4847 121.1041 120.7751 118.1208 120.7812 115.5993 123.6195 116.8895 121.1338 121.9767 125.298 120.3781 114.3217 110.22 110.3291 113.0961 108.4597 107.704 106.8608 110.4744 110.3952 111.5415 108.7256 107.7946 107.8036 109.8613 114.3578 110.0477 105.8308 107.9945 108.4973 111.3354 111.8037 108.0968 109.8644 107.7923 107.7833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 10 10 10 7 7 41 41 27 27 22 22 22 8 8 8 9 9 9 11 11 11 7 7 9 9 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 28 28 28 6 6 14 14 6 6 10 10 6 6 6 29 29 29 30 30 30 1 1 8 8 9 9 37 37 38 38 2 2 8 8 10 10 18 18 10 10 16 16 15 15 20 20 15 15 17 17 3 3 15 15 13 13 40 40 5 5 16 16 18 18 24 24 18 18 18 22 22 22 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 7 7 7 10 10 14 14 22 22 27 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 12 28 8 15 8 17 20 21 51 52 53 1 12 28 1 12 28 1 12 28 10 14 10 14 10 14 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 15 1 15 2 17 2 17 19 37 38 19 37 38 19 37 38 16 18 16 18 23 40 23 40 23 40 16 39 16 39 17 20 17 20 3 21 3 21 14 39 14 39 5 22 5 22 22 24 22 24 25 26 25 26 4 21 4 21 4 20 4 20 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 -24.9665 101.0808 -143.8253 14.5402 -166.2577 179.6311 0.8512 -90.0083 89.9854 62.0235 -61.286 -179.7627 24.8325 -95.6201 141.2887 146.3631 25.9106 -97.1806 -89.3068 150.2407 27.1494 -16.27 166.2744 -138.4177 44.1266 98.7236 -78.732 67.6841 -56.6136 -172.8883 -179.7132 55.9891 -60.2857 -57.0401 178.6622 62.3874 -178.3983 -56.4815 62.5521 74.4827 -163.6005 -44.567 -51.0365 70.8803 -170.0861 172.0467 -64.7912 52.0256 -67.2944 55.8677 172.6846 57.3782 -179.4597 -62.6428 2.0895 -177.1445 179.8135 0.5796 -1.4956 177.2949 -178.7121 0.0784 -178.3026 58.9662 -57.1842 -53.6687 -176.4 67.4496 60.4288 -62.3024 -178.4528 -179.9458 0.4431 -0.8129 179.576 -96.1618 82.824 28.0513 -152.9629 140.0966 -40.9176 178.3537 -1.0776 -0.469 -179.9003 0.4103 -179.692 -179.9743 -0.0767 -0.0203 179.9508 -179.6204 0.3507 0.2232 179.6489 -179.6758 -0.25 179.7978 -0.2338 -0.303 179.6654 179.6554 -0.349 -0.3157 179.6799 -179.9939 -0.5692 1.0466 -179.5287 0.2363 -179.7573 -179.7322 0.2741 -179.9894 0.004 0.0154 -179.9912 64.7286 -55.0273 -174.6485 -115.2759 124.9681 5.3469 -118.9516 120.7553 0.9227 61.5931 -58.7001 -178.5327 136.7834 17.9717 -104.4354 -43.7319 -162.5436 75.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 18466 LenP2D= 56509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.35D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00073 0.00128 0.00225 0.00263 0.00366 0.00500 0.00526 0.00592 0.00717 0.00832 0.01020 0.01162 0.01309 0.01480 0.01525 0.01577 0.01716 0.01739 0.01825 0.01860 0.02046 0.02130 0.02159 0.02230 0.02242 0.02289 0.02808 0.03427 0.03804 0.04263 0.04360 0.04412 0.04588 0.04888 0.04982 0.05433 0.05488 0.05511 0.05534 0.05624 0.05744 0.05758 0.06817 0.06883 0.07057 0.07238 0.07304 0.08031 0.08762 0.08882 0.09239 0.10207 0.10671 0.11027 0.12613 0.12782 0.13818 0.14990 0.15408 0.15796 0.15974 0.15989 0.15992 0.16000 0.16000 0.16001 0.16001 0.16003 0.16007 0.16013 0.16017 0.16028 0.16045 0.16100 0.16139 0.16262 0.16393 0.16845 0.19002 0.21355 0.21850 0.22553 0.22846 0.23239 0.23809 0.23893 0.24288 0.24847 0.24949 0.24999 0.25169 0.25302 0.25411 0.26571 0.26958 0.27358 0.27507 0.28485 0.28584 0.29836 0.30131 0.30853 0.31843 0.32022 0.32088 0.32406 0.32426 0.32713 0.33650 0.33936 0.33988 0.34018 0.34049 0.34084 0.34088 0.34109 0.34127 0.34139 0.34215 0.34252 0.34261 0.34272 0.34279 0.34317 0.34348 0.34378 0.34458 0.34539 0.34571 0.34719 0.34874 0.34993 0.35054 0.35190 0.36046 0.36950 0.39737 0.40917 0.41424 0.44064 0.44858 0.46478 0.47268 0.47559 0.48989 0.52344 0.52915 0.56866 0.61038 0.87037 0.87866 0.93254 RFO step: Lambda=-2.62579461D-07. 1 2 3 0.00174486 0.00000241 0.00000000 0.00000247 0.00000154 0.00000154 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 R55 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 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2.41400 2.98192 2.89556 2.94055 2.94902 2.89504 2.08410 2.68610 2.65476 2.94037 2.09156 2.08546 2.68276 2.08661 2.08730 2.08786 2.08629 2.08686 2.08469 2.86414 2.08614 2.09916 2.67823 2.70240 2.80623 2.66331 2.82794 2.07315 2.81776 2.57926 2.08334 2.81651 2.62468 2.84664 2.87493 2.87054 2.07983 2.08995 2.09016 2.09466 2.09474 2.08603 2.09403 2.08240 2.09465 2.08138 2.08089 2.08118 1.86514 1.92945 2.16447 1.75074 1.98834 1.91019 1.98495 1.87529 1.94271 1.83088 1.84879 1.82207 2.05317 1.94862 1.93868 1.91254 2.28812 2.07531 2.00471 1.90531 1.89329 1.90423 1.89918 1.85095 1.95444 2.17822 2.15019 1.92594 1.93738 1.93097 1.89293 1.89142 1.88381 1.94448 1.94204 1.90341 1.89548 1.89100 1.88584 1.94670 1.91644 1.91135 1.93236 1.90085 1.85368 2.07029 2.12315 2.08952 2.02512 2.15928 2.09877 2.12426 2.11470 2.04423 2.10134 2.12583 2.05597 2.13046 2.09044 2.06228 2.23825 1.99834 2.04651 2.10635 2.13200 2.04483 2.11921 2.05941 2.10456 2.14386 2.01279 2.12653 2.10696 2.17847 1.99775 1.91466 1.93505 1.93415 1.91421 1.91318 1.85166 1.93782 1.93802 1.95253 1.85942 1.88646 1.88603 1.92814 1.97703 1.93035 1.88264 1.85892 1.88207 1.94186 1.94161 1.80258 1.90391 1.93598 1.93682 -0.40968 1.77389 -2.46120 0.22077 -2.94809 3.12849 0.00944 0.02809 -3.11677 1.04566 -1.08106 3.12345 0.42111 -1.62758 2.38433 2.54834 0.49966 -1.77162 -1.54749 2.68701 0.41573 -0.30891 2.96602 -2.43855 0.83639 1.68638 -1.32187 1.20606 -0.93866 -2.94819 -3.08509 1.05337 -0.95615 -0.96393 -3.10866 1.16500 3.03918 -1.14488 0.94611 1.15329 -3.03077 -0.93978 -1.03055 1.06857 -3.12362 3.03191 -1.13320 0.94541 -1.21224 0.90583 2.98445 1.06363 -3.10148 -1.02287 0.06850 -3.04633 3.09540 -0.01943 -0.08300 3.03650 -3.08101 0.03848 -2.94090 1.19352 -0.83549 -0.79559 -2.94435 1.30982 1.21654 -0.93222 -2.96123 -3.11896 0.02835 -0.00758 3.13973 -2.04614 1.08121 0.09352 -3.06232 2.12549 -1.03034 3.08780 -0.04346 -0.03100 3.12092 0.01571 -3.12735 -3.13138 0.00874 -0.01823 3.12526 3.12930 -0.01039 0.00312 3.13478 -3.13707 -0.00540 3.13576 -0.00433 -0.00724 3.13586 -3.13167 0.00683 0.00807 -3.13662 3.13624 -0.00818 0.00922 -3.13520 -0.00004 -3.13816 3.14002 0.00190 3.14086 -0.00396 0.00244 3.14080 -0.00835 -2.12516 2.10658 3.13017 1.01336 -1.03807 -2.10016 2.11772 0.00899 1.04399 -1.02132 -3.13005 2.16818 0.05390 -2.06127 -0.97608 -3.09036 1.07766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000023 0.009018 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.158830e-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 R55 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 21 21 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 10 14 41 18 22 27 20 7 8 9 11 12 28 10 14 13 29 30 15 31 32 33 34 35 36 19 37 38 17 16 18 17 20 39 21 23 40 22 22 24 25 26 42 43 44 45 46 47 48 49 50 51 52 53 1.5262 1.3894 1.4046 0.9898 1.2778 1.3903 1.4804 1.2774 1.5781 1.5322 1.5559 1.5606 1.532 1.1029 1.4214 1.4048 1.556 1.1068 1.1036 1.4196 1.1042 1.1046 1.1048 1.104 1.1043 1.1032 1.5156 1.1039 1.1108 1.4173 1.4301 1.4849 1.4093 1.4965 1.0971 1.4911 1.3649 1.1025 1.4903 1.389 1.5064 1.5214 1.519 1.1005 1.106 1.106 1.1084 1.1085 1.1039 1.1081 1.102 1.1085 1.1014 1.1012 1.1014 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 7 14 22 7 7 7 8 8 9 1 1 1 6 6 12 6 6 10 6 6 6 13 13 29 1 1 8 6 6 6 31 31 32 7 7 7 34 34 35 9 9 9 19 19 37 2 2 8 10 10 16 15 15 17 14 14 16 3 3 15 13 13 23 5 5 16 18 18 22 4 4 20 19 19 25 21 21 21 42 42 43 23 23 23 45 45 46 23 23 23 48 48 49 4 4 4 51 51 52 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 41 27 8 9 11 9 11 11 6 12 28 12 28 28 10 14 14 13 29 30 29 30 30 8 15 15 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 8 17 17 16 18 18 17 20 20 16 39 39 15 21 21 23 40 40 16 22 22 22 24 24 20 21 21 25 26 26 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 106.8674 110.5417 124.0239 100.3005 113.9325 109.4372 113.7358 107.4395 111.316 104.9038 105.947 104.4135 117.6244 111.6415 111.0671 109.5797 131.1102 118.8992 114.8572 109.1703 108.4891 109.0972 108.8116 106.0507 111.9694 124.8061 123.2052 110.3495 111.0036 110.6325 108.4581 108.3721 107.9347 111.4115 111.2747 109.0574 108.6034 108.3438 108.0478 111.5396 109.8068 109.5094 110.7194 108.906 106.2076 118.6197 121.6442 119.7236 116.0288 123.7247 120.2457 121.7067 121.1702 117.123 120.4001 121.7984 117.799 122.0573 119.7789 118.1636 128.2408 114.498 117.2564 120.6768 122.1725 117.1507 121.4173 117.9959 120.5866 122.8484 115.3018 121.8495 120.721 124.8198 114.459 109.6857 110.8841 110.8099 109.6683 109.6528 106.0772 111.0252 111.0423 111.87 106.5405 108.0842 108.0631 110.4748 113.2801 110.6018 107.8655 106.5041 107.834 111.2694 111.2613 103.2838 109.0916 110.9069 110.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 10 10 10 7 7 41 41 27 27 22 22 22 8 8 8 9 9 9 11 11 11 7 7 9 9 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 9 9 9 1 1 1 6 6 6 28 28 28 6 6 14 14 6 6 10 10 6 6 6 29 29 29 30 30 30 1 1 8 8 9 9 37 37 38 38 2 2 8 8 10 10 18 18 10 10 16 16 15 15 20 20 15 15 17 17 3 3 15 15 13 13 40 40 5 5 16 16 18 18 24 24 18 18 18 22 22 22 19 19 19 26 26 26 19 19 19 25 25 1 1 1 1 1 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 7 7 7 10 10 14 14 22 22 27 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 6 12 28 8 15 8 17 20 21 51 52 53 1 12 28 1 12 28 1 12 28 10 14 10 14 10 14 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 15 1 15 2 17 2 17 19 37 38 19 37 38 19 37 38 16 18 16 18 23 40 23 40 23 40 16 39 16 39 17 20 17 20 3 21 3 21 14 39 14 39 5 22 5 22 22 24 22 24 25 26 25 26 4 21 4 21 4 20 4 20 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 -23.5124 101.5921 -141.0572 12.6813 -168.8759 179.2472 0.5347 1.6557 -178.5311 59.842 -62.0343 178.8784 24.159 -93.2395 136.6611 146.0466 28.6482 -101.4513 -88.6183 153.9832 23.8838 -17.71 169.9086 -139.7369 47.8816 96.5961 -75.7853 69.0676 -53.8072 -168.9516 -176.7991 60.3261 -54.8183 -55.2646 -178.1394 66.7162 174.1116 -65.6155 54.1873 66.076 -173.6511 -53.8484 -59.0568 61.2161 -178.9812 173.7157 -64.9245 54.1703 -69.4479 51.912 171.0067 60.917 -177.7231 -58.6284 3.9156 -174.5563 177.364 -1.1079 -4.7335 174.0043 -176.5307 2.2072 -168.5307 68.3471 -47.9064 -45.6167 -168.7389 75.0076 69.6634 -53.4588 -169.7123 -178.7171 1.6041 -0.4431 179.8781 -117.0627 62.1086 5.5379 -175.2908 121.9603 -58.8684 176.9156 -2.5001 -1.7829 178.8013 0.9045 -179.173 -179.4047 0.5178 -1.0826 179.0344 179.2515 -0.6315 0.1816 179.6202 -179.7439 -0.3052 179.6801 -0.2456 -0.394 179.6803 -179.386 0.4445 0.4998 -179.6697 179.6729 -0.4773 0.5212 -179.629 -0.0164 -179.8175 179.9081 0.107 179.9395 -0.2453 0.1133 179.9285 -0.3148 -121.5873 120.89 179.5172 58.2447 -59.278 -120.1911 121.4715 0.6477 59.9443 -58.393 -179.2168 124.3927 3.2517 -117.9412 -55.7491 -176.8901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.03137 -0.32498 0.62239 0.20982 0.25877 0.33247 0.05081 -0.32547 0.59394 -0.04314 -0.14797 -0.32288 0.59047 0.12435 0.01716 0.05602 0.14062 -0.12528 -0.11977 0.17433 -0.10861 0.00589 -0.00643 -0.01166 0.04271 0.31035 -0.00620 0.11372 0.01148 -0.04686 0.00172 -0.00663 -0.00549 -0.13155 -0.00204 0.01562 -0.00477 0.00698 -0.00506 0.00073 -0.00015 0.00082 -0.00004 -0.00352 0.00094 -0.00240 -0.01176 0.00362 -0.02816 0.02612 -0.00121 0.00697 0.01213 0.03928 -0.00162 -0.01423 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 O 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.6549 1.2599 1.6589 4.2068 -151.1713 -165.2404 -154.7640 6.9993 -12.5042 -0.2155 5.8873 -8.1818 2.2945 6.9993 -12.5042 -0.2155 -62.6421 47.8303 -5.0597 42.3208 -35.5623 63.1105 -35.6862 -2.0162 -0.0165 -12.6558 -14544.6221 -2278.3250 -823.2125 325.4623 -417.5813 18.5876 -20.5000 39.3898 9.9732 -3076.0179 -2567.1055 -510.6943 95.0442 -8.8579 -47.3344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:25,26,24,12,11,27,13,19,9,17,23,21,7,16,14,15,8,18,20,22,10,6,2,3,5,4,1/E:(1,2)/CRV:8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OOO1OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s6;s7;s9;s2s8;s10;s15;s14s16;s3s15;s13;s5s16;s18;s4s20s21;s19;s21;s23;s23;s4;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4461159 0.0802025 0.0720121 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= 300 301 301 302 302 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 18153 LenP2D= 55264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.50D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 298 299 299 299 299 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1227.84428125900 -1227.96710668895 -0.122825429947 -1226.32095098981 1.646155699138 -1228.21075706770 -1.889806077887 -1228.02372124252 0.187035825178 -1228.30790508761 -0.284183845095 -1228.34097123158 -0.033066143966 -1228.40936379332 -0.068392561742 -1228.41187554053 -0.002511747205 -1228.41210038007 -0.000224839547 -1228.41222077467 -0.000120394597 -1228.41223166439 -0.000010889723 -1228.41223854859 -0.000006884195 -1228.41247030912 -0.000231760529 -1228.41248815576 -0.000017846645 -1228.41248117211 0.000006983647 -1228.41248844043 -0.000007268317 -1228.41248883222 -0.000000391793 -1228.41248883525 -0.000000003028 -1228.41248883558 -0.000000000330 -1228.41248883565 -0.000000000067 -1228.41248883560 0.000000000050 -1228.41248884 22 1.224432581030e+03 -7.879414106449e+03 2.920075656331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. 1.43794065e+00 4.95671309e-01 6.52661384e-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 50 51 52 53 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015078942 -0.005141348 -0.004384919 0.031550038 0.004647673 -0.003691161 0.003324514 -0.066455903 -0.000571521 -0.003558803 0.000916208 -0.027056337 -0.015085370 0.065140902 0.003562468 0.001965740 -0.000462468 -0.002722500 0.038747299 -0.021814273 0.008362724 0.015408788 0.006837506 0.001413652 0.000878665 0.002956974 0.002832060 -0.006404710 0.001154952 -0.001371032 -0.004902010 -0.000400705 -0.011548377 -0.008438085 -0.000950958 0.004970086 0.019194771 -0.004883961 -0.000796088 -0.020525010 -0.007917179 0.000954921 -0.017127621 -0.015185764 0.000636625 0.010622086 0.016245397 -0.001313113 -0.016452426 0.001515595 0.001633161 -0.002478812 0.051951467 -0.001069472 -0.003419053 -0.007467571 0.015781433 0.005631840 -0.039690218 -0.002296398 -0.001840135 -0.031922755 -0.001578809 0.006419444 0.014124096 -0.004582786 -0.001670087 0.006138497 -0.013946913 -0.004533336 0.003917294 -0.000922153 -0.005408837 -0.006738158 0.006108196 0.001059771 0.006587527 -0.001652392 -0.017706623 0.011374592 0.027056066 -0.000634373 -0.003141913 -0.005081427 -0.001394350 -0.001928797 0.005623996 -0.003048186 0.005055028 -0.002920745 0.002375647 0.005247195 0.000047276 0.005219769 -0.003537391 0.000629817 -0.005458700 -0.001742346 -0.001744714 0.007619320 0.000927884 -0.000325009 -0.001257430 0.005980664 0.003683572 -0.002364161 -0.005313600 -0.001600574 -0.000595730 0.003040534 -0.007348203 -0.003915950 -0.008512251 0.003003548 -0.006562408 0.005622816 0.000762733 0.000413760 -0.002441481 0.008952564 -0.001555419 0.016429386 -0.000072380 0.002389289 -0.006962966 0.003201630 0.003598843 -0.006322894 -0.001876048 -0.002911480 0.006361254 0.000028009 0.002127189 0.008022225 0.000050953 0.008118312 0.000809180 -0.003074696 0.000311790 -0.002679389 0.006130905 0.004443626 0.006995694 -0.001084465 -0.005334112 -0.003711565 -0.002611422 0.006364655 -0.001446547 -0.006465147 0.005130136 0.004338534 0.004811679 0.001670668 -0.007772126 0.005321555 -0.004923800 0.002205455 -0.001850828 0.066455903 0.012520988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.45075385505 -1228.45089387704 -0.000140021988 -1228.45089842526 -0.000004548222 -1228.45089453551 0.000003889759 -1228.45088928151 0.000005253997 -1228.45088712440 0.000002157110 -1228.45074106580 0.000146058596 -1228.45090901774 -0.000167951934 -1228.45090773152 0.000001286218 -1228.45090646704 0.000001264477 -1228.45091021955 -0.000003752505 -1228.45091029843 -0.000000078885 -1228.45091029861 -0.000000000183 -1228.45091029862 -0.000000000005 -1228.45091030 14 1.222433102428e+03 -7.766238318522e+03 2.865019583439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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 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0.094809 0.102123 0.111638 0.112889 0.116028 0.118202 0.124480 0.130132 0.131611 0.135566 0.138927 0.142953 0.145610 0.150946 0.155653 0.156351 0.163567 0.168085 0.172367 0.176467 0.177203 0.178211 0.179515 0.182377 0.183741 0.192615 0.194986 0.195390 0.201009 0.202620 0.206083 0.211030 0.214900 0.221454 0.222783 0.224630 0.233475 0.238874 0.239047 0.242634 0.245295 0.250785 0.254583 0.261299 0.263357 0.266576 0.271696 0.274937 0.277915 0.282719 0.289627 0.290358 0.300353 0.302068 0.311454 0.316404 0.320242 0.325603 0.328729 0.332025 0.335095 0.341910 0.345291 0.348753 0.359057 0.362702 0.369622 0.373814 0.376744 0.381639 0.388574 0.392577 0.398364 0.399623 0.408946 0.412786 0.416816 0.420422 0.429233 0.436026 0.437217 0.444112 0.455220 0.461580 0.472377 0.475707 0.486040 0.490506 0.493515 0.498273 0.499860 0.505606 0.517576 0.524412 0.542087 0.544367 0.552018 0.560265 0.562023 0.569636 0.588506 0.589337 0.605411 0.606929 0.618606 0.626838 0.637654 0.658326 0.660223 0.667422 0.688191 0.723990 0.730481 0.747065 0.752531 0.757949 0.784973 0.794900 0.812516 0.817969 0.833763 0.839930 0.849288 0.860420 0.864764 0.877817 0.879115 0.895979 0.917469 0.924293 0.928117 0.937529 0.947034 0.959916 0.969432 0.986143 0.995354 1.004358 1.015186 1.023313 1.032502 1.032740 1.045600 1.056871 1.062392 1.063239 1.066593 1.085205 1.089897 1.096973 1.099214 1.107363 1.109957 1.128087 1.133267 1.137817 1.143302 1.148192 1.162273 1.175541 1.179705 1.191551 1.207328 1.221042 1.226353 1.231835 1.268544 1.290120 1.292462 1.317380 1.324001 1.330380 1.355429 1.365315 1.387182 1.406110 1.431780 1.534586 1.665899 1.706432 1.735706 1.797483 1.829779 22.280052 22.422117 22.476803 22.518211 22.524320 22.560970 22.585350 22.594021 22.609864 22.625797 22.642581 22.645091 22.650221 22.651520 22.654869 22.690266 22.716332 22.740717 22.749387 22.753181 22.767334 22.813105 41.504407 41.533825 41.540777 41.577459 41.584031 29.116638 29.116394 29.115582 29.116984 29.117007 15.954314 15.954799 15.954801 15.954378 15.952709 15.958791 15.958378 15.958212 15.952165 15.951091 15.951479 15.953422 15.952383 15.958036 15.956952 15.956847 15.955558 15.955702 15.955873 15.956251 15.956479 15.955435 2.570262 2.436890 2.493558 2.683764 2.599567 1.647073 1.544502 1.583705 1.464473 1.638525 1.677289 1.544033 1.564383 1.591420 1.595032 1.351693 1.552823 1.599223 1.614923 1.660956 1.461168 1.590076 1.595451 1.672881 1.675141 1.428654 1.390350 1.580476 1.465456 1.520614 1.148704 1.369956 1.209664 1.465669 1.380342 1.390172 1.178958 1.232640 1.131369 1.059957 1.262159 1.359342 1.355428 1.824888 1.300890 1.516507 1.425988 1.282188 1.679779 1.445015 1.024741 1.499343 1.318715 1.147282 1.347029 1.479184 1.542622 1.685461 1.835883 1.345760 1.686451 1.835615 1.817884 1.274069 1.688273 1.729737 1.841082 2.381915 1.769046 1.259738 1.859286 2.436803 1.984992 1.867544 1.690843 1.431503 2.033347 1.520398 2.101418 1.984698 2.066657 1.256510 1.681286 1.185659 1.159169 1.370581 1.136692 1.064952 1.288518 1.166116 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2.213289 2.506905 2.606907 2.485134 2.663964 2.695844 2.699441 2.851425 2.869664 2.731689 2.781692 2.682757 2.933236 2.902342 2.881491 2.843379 2.794551 2.964398 2.698263 2.847124 2.785204 2.807179 2.925215 2.799082 2.705422 2.833391 2.731805 2.784741 2.725891 2.562505 2.654511 2.710034 2.666432 2.740070 2.652889 2.702514 2.682893 2.736125 2.861276 2.860399 2.893096 2.756264 2.870275 2.829702 2.820438 2.842992 2.889471 3.031197 2.735122 3.030609 2.986653 3.003603 2.973480 2.931122 2.668988 3.024963 3.055606 2.971017 2.933834 2.968898 2.957375 3.163439 5.148151 5.231876 5.111191 5.372609 5.400801 57.413786 57.408719 57.408681 57.404271 57.401736 57.409329 57.415562 57.407351 57.390422 57.399870 57.397842 57.396857 57.394209 57.394094 57.394578 57.394322 57.401497 57.394528 57.401712 57.395288 57.389411 57.387028 105.845615 105.844461 105.843194 105.840349 105.839581 1.222433102428D+03 PT35194.400S 2017-07-16T02:24:16.000+02:00 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 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 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13237 0.85921 0.95472 0.90764 1.03972 1.10348 1.28670 0.19223 0.26807 0.43138 1.13222 0.85950 0.94549 0.88245 1.17973 1.00356 1.30690 0.39023 0.19230 0.51259 1.13247 0.85917 0.97620 0.84798 1.35479 1.09122 0.94589 0.39718 0.19211 0.33761 1.13222 0.85950 0.93783 0.89568 1.07057 1.34216 1.05825 0.25510 0.42581 0.24821 1.13246 0.85919 0.97452 0.84850 1.34768 1.09226 0.95362 0.40751 0.20063 0.33881 1.17428 0.81375 0.72288 0.54394 0.88351 0.85460 0.87894 -0.09591 -0.04307 -0.06082 1.17442 0.81388 0.74523 0.58188 0.69970 0.93533 0.92728 0.03512 0.11814 0.11795 1.17420 0.81366 0.74425 0.41121 0.91822 0.92211 0.82306 -0.12438 0.04305 0.26452 1.17424 0.81409 0.72308 0.66178 0.85409 0.92098 0.91351 0.03796 0.16828 0.22336 1.17434 0.81353 0.77090 0.31792 0.97660 0.79945 0.80622 -0.05810 0.10103 0.16452 1.17421 0.81417 0.72398 0.72766 0.92852 0.93497 0.86298 0.24338 0.25669 0.14625 1.17418 0.81424 0.72637 0.68404 0.93561 0.93245 0.86936 0.22128 0.23811 0.13654 1.17419 0.81409 0.72245 0.65604 0.87876 0.90637 0.92176 0.08168 0.19951 0.16586 1.17432 0.81367 0.76966 0.31118 0.87270 0.89799 0.81380 0.03889 -0.08098 0.18303 1.17416 0.81364 0.74232 0.47165 0.91429 0.92688 0.83891 0.02668 -0.21124 0.23963 1.17428 0.81366 0.75157 0.46088 0.91680 0.93273 0.78856 -0.15419 -0.35247 0.21030 1.17423 0.81393 0.73868 0.60457 0.90877 0.95044 0.80536 0.19629 0.26725 0.25590 1.17446 0.81358 0.78418 0.35010 0.93548 0.87960 0.71835 0.18051 0.11019 0.17574 1.17439 0.81400 0.74705 0.49245 0.86767 0.84053 0.89927 0.13800 0.16802 0.21735 1.17446 0.81359 0.78683 0.34539 0.94499 0.88129 0.71021 0.20460 0.12049 0.18662 1.17439 0.81365 0.75752 0.42579 0.91134 0.93738 0.74256 -0.10898 -0.12723 0.21244 1.17438 0.81365 0.76365 0.38170 0.79259 0.95156 0.81868 0.04843 0.06305 0.19448 1.17444 0.81408 0.75723 0.34815 0.86760 0.82687 0.86768 0.01561 0.08589 -0.14551 1.17413 0.81430 0.72291 0.72407 0.90761 0.91385 0.93634 0.19419 0.18934 0.23420 1.17418 0.81429 0.72717 0.71205 0.90490 0.92552 0.91391 0.18514 0.23240 0.20711 1.17418 0.81426 0.72542 0.71909 0.93264 0.91838 0.89472 0.24744 0.22026 0.16531 1.17427 0.81431 0.74655 0.67427 0.96856 0.97426 0.72977 0.21572 0.18348 0.06976 0.52271 0.24286 0.51851 0.25139 0.51460 0.21457 0.51303 0.25183 0.51639 0.25317 0.51398 0.24098 0.51597 0.25396 0.51379 0.25920 0.51069 0.23788 0.52191 0.23903 0.52301 0.25272 0.51246 0.21583 0.52323 0.24829 0.48973 0.14076 0.50913 0.24631 0.50782 0.23413 0.51112 0.23805 0.51293 0.26440 0.51235 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0.17237 0.17647 0.17720 0.17821 0.17951 0.18238 0.18374 0.19261 0.19499 0.19539 0.20101 0.20262 0.20608 0.21103 0.21490 0.22145 0.22278 0.22463 0.23347 0.23887 0.23905 0.24263 0.24530 0.25078 0.25458 0.26130 0.26336 0.26658 0.27170 0.27494 0.27791 0.28272 0.28963 0.29036 0.30035 0.30207 0.31145 0.31640 0.32024 0.32560 0.32873 0.33203 0.33509 0.34191 0.34529 0.34875 0.35906 0.36270 0.36962 0.37381 0.37674 0.38164 0.38857 0.39258 0.39836 0.39962 0.40895 0.41279 0.41682 0.42042 0.42923 0.43603 0.43722 0.44411 0.45522 0.46158 0.47238 0.47571 0.48604 0.49051 0.49351 0.49827 0.49986 0.50561 0.51758 0.52441 0.54209 0.54437 0.55202 0.56027 0.56202 0.56964 0.58851 0.58934 0.60541 0.60693 0.61861 0.62684 0.63765 0.65833 0.66022 0.66742 0.68819 0.72399 0.73048 0.74706 0.75253 0.75795 0.78497 0.79490 0.81252 0.81797 0.83376 0.83993 0.84929 0.86042 0.86476 0.87782 0.87912 0.89598 0.91747 0.92429 0.92812 0.93753 0.94703 0.95992 0.96943 0.98614 0.99535 1.00436 1.01519 1.02331 1.03250 1.03274 1.04560 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81304 -18.80328 -18.79691 -18.76544 -18.74130 -10.00397 -9.99085 -9.98228 -9.98045 -9.97891 -9.96419 -9.94701 -9.93733 -9.93721 -9.92815 -9.92665 -9.92473 -9.92275 -9.90857 -9.89859 -9.89549 -9.89400 -9.89219 -9.89146 -9.88976 -9.88764 -9.87959 -0.99134 -0.98209 -0.98085 -0.95223 -0.93245 -0.80213 -0.76860 -0.75157 -0.73463 -0.70823 -0.70026 -0.68291 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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 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 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13245 0.85916 0.95825 0.91774 1.01096 1.10695 1.27645 0.21340 0.28687 0.43826 1.13230 0.85944 0.94720 0.90103 1.16092 0.98953 1.30635 0.40374 0.20626 0.52289 1.13256 0.85911 0.97912 0.86863 1.33839 1.05605 0.95806 0.41858 0.21865 0.35180 1.13230 0.85940 0.94283 0.89573 1.05550 1.10070 1.27773 0.25840 0.27015 0.46446 1.13253 0.85915 0.97373 0.87636 1.32976 1.05791 0.97595 0.41898 0.23385 0.36634 1.17437 0.81379 0.72027 0.58720 0.86616 0.83895 0.86908 -0.05199 -0.04091 -0.05839 1.17455 0.81386 0.74769 0.61446 0.65930 0.91835 0.93390 0.05362 0.09961 0.12727 1.17429 0.81373 0.74336 0.45082 0.89861 0.90806 0.81272 -0.09844 0.00514 0.25456 1.17429 0.81413 0.72057 0.67908 0.83478 0.92403 0.90077 0.02923 0.20159 0.18375 1.17442 0.81359 0.76896 0.37696 0.95085 0.79709 0.79223 -0.06749 0.10529 0.17379 1.17424 0.81421 0.72251 0.73725 0.92730 0.93266 0.84756 0.23297 0.25772 0.13754 1.17421 0.81428 0.72569 0.69173 0.92515 0.92916 0.86894 0.20981 0.23647 0.13825 1.17426 0.81413 0.72124 0.66892 0.86495 0.90423 0.90391 0.09420 0.19120 0.15215 1.17442 0.81371 0.76569 0.37988 0.86291 0.86321 0.81265 0.03566 -0.04913 0.18957 1.17423 0.81373 0.73968 0.50220 0.89844 0.90711 0.83599 -0.00992 -0.23544 0.23562 1.17433 0.81371 0.74852 0.50002 0.89915 0.92194 0.78956 -0.15973 -0.35183 0.21320 1.17426 0.81396 0.73869 0.60963 0.89743 0.95096 0.79936 0.17328 0.25596 0.25098 1.17454 0.81367 0.78060 0.38067 0.91803 0.86181 0.71750 0.21026 0.09852 0.19082 1.17444 0.81403 0.74843 0.50174 0.87218 0.82035 0.89239 0.10319 0.20201 0.19259 1.17455 0.81363 0.78409 0.39106 0.92729 0.86020 0.70354 0.21823 0.09040 0.20042 1.17440 0.81378 0.75240 0.45895 0.90395 0.90704 0.76190 -0.08116 -0.14518 0.22643 1.17444 0.81373 0.76703 0.39835 0.76639 0.94972 0.81475 0.03989 0.00469 0.19823 1.17449 0.81410 0.75671 0.37844 0.87207 0.80226 0.86475 0.01419 0.12234 -0.17156 1.17416 0.81430 0.72188 0.72940 0.90188 0.91669 0.92372 0.18240 0.21275 0.22006 1.17423 0.81432 0.72563 0.72441 0.90581 0.91879 0.89462 0.20795 0.23223 0.18720 1.17421 0.81430 0.72365 0.72920 0.92270 0.91265 0.88923 0.24007 0.21705 0.17174 1.17439 0.81426 0.75337 0.67976 0.91894 0.72356 0.97820 0.16963 0.07307 0.20778 0.51863 0.24351 0.51528 0.27013 0.51115 0.21603 0.50961 0.25506 0.51289 0.25779 0.51052 0.24789 0.50968 0.26721 0.50941 0.26135 0.50729 0.24204 0.51722 0.26212 0.51388 0.28076 0.50590 0.21506 0.51664 0.26492 0.48140 0.15073 0.50434 0.22696 0.50464 0.25913 0.50461 0.25924 0.50777 0.27562 0.50757 0.27668 0.51168 0.25979 0.50773 0.27279 0.51344 0.25882 0.50723 0.27118 0.51113 0.24881 0.51103 0.24701 0.51393 0.26075 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 53 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.200493 -0.429654 -0.180945 -0.257212 -0.224554 0.281475 -0.142614 0.037155 -0.462218 0.114301 -0.783964 -0.713694 -0.489184 0.151440 0.138347 0.451123 -0.664516 -0.146414 -0.321349 -0.163412 0.227496 0.072791 0.372210 -0.797241 -0.785190 -0.794791 -0.492952 0.237865 0.214582 0.272825 0.235333 0.229316 0.241591 0.223109 0.229240 0.250673 0.220661 0.205364 0.279042 0.218436 0.367876 0.268705 0.236231 0.236153 0.216609 0.215758 0.228530 0.219480 0.227736 0.221591 0.240068 0.241961 0.225323 0.00000 1.17237916e+00 1.48257115e+00 1.88365799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9799 3.7683 0.0479 4.8044 -140.8569 -163.1935 -157.8520 -8.8046 -2.7620 -1.7641 13.1106 -9.2261 -3.8846 -8.8046 -2.7620 -1.7641 -100.1979 102.0874 -45.9142 18.4038 64.7861 -6.6238 -16.6837 8.5946 -14.7865 -1.4853 -14928.0663 -2438.8164 -806.7023 -227.1159 58.2748 -144.5921 -50.0286 183.3877 -21.0806 -3121.9324 -2818.2142 -546.2133 25.6728 46.6636 -59.9903 0 -1228.4509103 9.967E-9 4.394E-5 9.7474168,-6.8593455,-2.8880714,-6.5460404,-2.0535114,-1.3115585 C01 [X(C22H26O5)] 1.1723792 1.4825712 0.0188366 @ -0.000187829 0.000034719 0.000017278 -0.000055581 -0.000038730 0.000000754 -0.000052762 0.000125702 0.000042033 0.000128515 -0.000093596 -0.000016295 -0.000054554 -0.000005348 0.000026727 -0.000057608 -0.000044181 -0.000069461 0.000212730 0.000046600 0.000019781 -0.000042120 -0.000011818 0.000044122 0.000060322 -0.000001110 0.000036382 0.000090199 -0.000076372 -0.000021465 0.000010125 -0.000000466 0.000018005 -0.000024690 -0.000015392 0.000010363 0.000005086 -0.000005194 -0.000002524 0.000042783 0.000074665 -0.000008339 -0.000058322 0.000073707 -0.000015030 0.000000458 -0.000013770 0.000016171 0.000016236 0.000007175 -0.000004078 0.000057163 -0.000162521 -0.000016683 -0.000002982 0.000009748 -0.000000030 0.000090906 0.000012555 -0.000050739 0.000011178 0.000085053 0.000014702 -0.000162165 -0.000114266 0.000014146 -0.000004464 0.000006981 -0.000002794 -0.000020939 0.000066728 -0.000002616 -0.000010520 -0.000013587 0.000002245 0.000008488 0.000002051 -0.000010727 -0.000066734 0.000097261 -0.000002613 -0.000016801 0.000002640 -0.000005461 -0.000006558 0.000003459 -0.000003132 -0.000014052 -0.000004475 -0.000008584 -0.000000902 -0.000003255 -0.000000796 0.000000380 -0.000001283 -0.000001111 0.000003145 -0.000000335 -0.000001843 -0.000000653 0.000004132 0.000002583 0.000003326 0.000002422 -0.000007707 0.000003370 0.000008592 0.000000744 0.000004095 0.000012454 -0.000000513 0.000004153 0.000002567 -0.000007735 -0.000003629 -0.000003151 -0.000010152 0.000000055 0.000009195 -0.000002501 0.000008534 -0.000003054 0.000000298 -0.000006476 -0.000055160 0.000006959 0.000031085 0.000008197 0.000002120 0.000007744 -0.000024375 0.000009354 0.000009327 0.000003436 -0.000009280 0.000006869 -0.000000443 0.000001714 0.000001459 0.000010041 -0.000003101 -0.000013897 -0.000001273 -0.000000714 -0.000007061 -0.000013362 -0.000003360 -0.000004101 0.000007031 0.000005169 0.000016528 -0.000002187 0.000004777 0.000027172 -0.000004385 -0.000004386 0.000013969 -0.000004024 -0.000002655 344.23239999999976 AuxInfo=1/0/N:25,26,24,12,11,27,13,19,9,17,23,21,7,16,14,15,8,18,20,22,10,6,2,3,5,4,1/E:(1,2)/CRV:8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OOO1OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s6;s7;s9;s2s8;s10;s15;s14s16;s3s15;s13;s5s16;s18;s4s20s21;s19;s21;s23;s23;s4;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000131835 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.23239999999976 0 1 AuxInfo=1/0/N:25,26,24,12,11,27,13,19,9,17,23,21,7,16,14,15,8,18,20,22,10,6,2,3,5,4,1/E:(1,2)/CRV:8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OOO1OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s6;s7;s9;s2s8;s10;s15;s14s16;s3s15;s13;s5s16;s18;s4s20s21;s19;s21;s23;s23;s4;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2388.inp" -scrdir="/scratch/" chk=000131835-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 000131835 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000206 0.000052 0.113354 0.023502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.858758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.3346845613 322 752 322 99 99 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 53 53 53 1.00e+00 60 F C22H26O5 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 0 344.23239999999976 AuxInfo=1/0/N:25,26,24,12,11,27,13,19,9,17,23,21,7,16,14,15,8,18,20,22,10,6,2,3,5,4,1/E:(1,2)/CRV:8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:53OOO1OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s1s8;s6;s7;s9;s2s8;s10;s15;s14s16;s3s15;s13;s5s16;s18;s4s20s21;s19;s21;s23;s23;s4;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s2;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4461159 0.0802025 0.0720121 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= 23005 NPrTT= 117048 LenC2= 18153 LenP2D= 55264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.50D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 295 296 297 299 299 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1227.89493821576 -1227.97575073455 -0.080812518782 -1225.90852111021 2.067229624335 -1228.20968308991 -2.301161979698 -1227.97434515125 0.235337938657 -1228.38153089481 -0.407185743562 -1228.44247408349 -0.060943188673 -1228.44799642430 -0.005522340811 -1228.44991374857 -0.001917324269 -1228.45010928716 -0.000195538595 -1228.45034651981 -0.000237232649 -1228.45068625509 -0.000339735278 -1228.45080635109 -0.000120095997 -1228.45082090593 -0.000014554847 -1228.45082284506 -0.000001939126 -1228.45090550837 -0.000082663313 -1228.45092643511 -0.000020926739 -1228.45092566179 0.000000773317 -1228.45092650781 -0.000000846014 -1228.45092655136 -0.000000043549 -1228.45092655452 -0.000000003159 -1228.45092655466 -0.000000000146 -1228.45092655485 -0.000000000189 -1228.45092655482 0.000000000032 -1228.45092655 24 1.222432914299e+03 -7.766237622203e+03 2.865019096787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 660000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.38D+03 2.27D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 9.16D+02 4.11D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.19D+00 1.02D-01. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.53D-03 2.78D-03. 99 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.48D-07 3.42D-05. 13 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.38D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 6.54D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 750 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.989 0.959 281.049 15.744 -1.308 162.540 680.823 36.327 794.241 48.390 13.514 263.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11896.700S 2017-07-16T03:14:04.000+02:00 -18.81305 -18.80328 -18.79691 -18.76544 -18.74130 -10.00397 -9.99086 -9.98228 -9.98045 -9.97892 -9.96419 -9.94701 -9.93733 -9.93721 -9.92816 -9.92666 -9.92473 -9.92275 -9.90857 -9.89859 -9.89549 -9.89400 -9.89219 -9.89147 -9.88976 -9.88764 -9.87959 -0.99134 -0.98209 -0.98085 -0.95223 -0.93245 -0.80213 -0.76860 -0.75157 -0.73463 -0.70823 -0.70027 -0.68291 -0.66539 -0.65789 -0.63498 -0.62317 -0.61402 -0.61108 -0.58873 -0.57815 -0.56070 -0.55018 -0.52720 -0.51527 -0.49037 -0.46862 -0.46720 -0.46158 -0.45603 -0.44493 -0.42667 -0.42076 -0.41783 -0.41350 -0.40467 -0.39860 -0.38938 -0.38750 -0.38493 -0.38092 -0.37643 -0.37297 -0.36670 -0.36404 -0.35833 -0.35531 -0.35080 -0.34579 -0.34062 -0.33934 -0.33853 -0.33632 -0.33178 -0.32431 -0.32308 -0.31906 -0.31630 -0.31276 -0.30857 -0.30306 -0.29991 -0.29440 -0.29037 -0.28220 -0.27447 -0.27331 -0.22139 -0.21671 -0.20549 -0.20078 -0.19943 -0.19289 -0.13460 -0.06125 -0.04203 -0.00883 0.00482 0.01520 0.03309 0.03847 0.04558 0.06955 0.08303 0.08727 0.09020 0.09480 0.10213 0.11163 0.11288 0.11603 0.11819 0.12448 0.13013 0.13160 0.13556 0.13892 0.14295 0.14561 0.15095 0.15564 0.15634 0.16357 0.16808 0.17236 0.17647 0.17720 0.17820 0.17951 0.18237 0.18373 0.19261 0.19498 0.19538 0.20100 0.20261 0.20608 0.21103 0.21489 0.22145 0.22277 0.22461 0.23346 0.23887 0.23904 0.24261 0.24528 0.25078 0.25458 0.26128 0.26335 0.26655 0.27169 0.27493 0.27791 0.28271 0.28963 0.29034 0.30034 0.30204 0.31143 0.31639 0.32022 0.32560 0.32872 0.33203 0.33510 0.34189 0.34528 0.34874 0.35906 0.36270 0.36961 0.37381 0.37674 0.38163 0.38856 0.39258 0.39835 0.39958 0.40893 0.41277 0.41682 0.42040 0.42923 0.43604 0.43722 0.44411 0.45521 0.46157 0.47237 0.47570 0.48604 0.49050 0.49351 0.49827 0.49986 0.50560 0.51757 0.52440 0.54207 0.54436 0.55202 0.56025 0.56203 0.56966 0.58851 0.58933 0.60541 0.60694 0.61860 0.62684 0.63766 0.65833 0.66022 0.66742 0.68819 0.72399 0.73048 0.74707 0.75254 0.75795 0.78498 0.79491 0.81251 0.81797 0.83376 0.83993 0.84929 0.86042 0.86476 0.87782 0.87911 0.89597 0.91747 0.92429 0.92812 0.93752 0.94704 0.95992 0.96943 0.98614 0.99536 1.00435 1.01518 1.02329 1.03247 1.03274 1.04560 1.05686 1.06237 1.06324 1.06659 1.08517 1.08987 1.09696 1.09920 1.10736 1.10995 1.12809 1.13327 1.13781 1.14327 1.14817 1.16226 1.17553 1.17970 1.19154 1.20732 1.22104 1.22635 1.23184 1.26854 1.29012 1.29244 1.31738 1.32400 1.33037 1.35543 1.36531 1.38717 1.40610 1.43177 1.53458 1.66589 1.70643 1.73570 1.79749 1.82979 22.28005 22.42212 22.47680 22.51821 22.52432 22.56096 22.58535 22.59402 22.60986 22.62579 22.64258 22.64509 22.65022 22.65152 22.65487 22.69026 22.71633 22.74071 22.74938 22.75318 22.76733 22.81310 41.50440 41.53382 41.54077 41.57745 41.58403 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 53 O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.200511 -0.429657 -0.180942 -0.257204 -0.224528 0.281572 -0.142545 0.037044 -0.462202 0.114379 -0.783983 -0.713730 -0.489290 0.151540 0.138037 0.451240 -0.664493 -0.146383 -0.321337 -0.163459 0.227450 0.072830 0.372206 -0.797227 -0.785155 -0.794773 -0.492923 0.237836 0.214576 0.272800 0.235340 0.229314 0.241597 0.223112 0.229242 0.250690 0.220675 0.205383 0.279044 0.218469 0.367883 0.268708 0.236235 0.236154 0.216599 0.215748 0.228518 0.219471 0.227733 0.221579 0.240065 0.241957 0.225316 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 O 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 -0.200511 -0.061774 -0.180942 -0.257204 -0.224528 0.281572 0.095291 0.037044 0.025174 0.114379 -0.077731 -0.010686 -0.063232 0.151540 0.138037 0.451240 -0.385450 -0.146383 -0.102868 -0.163459 0.227450 0.072830 0.372206 -0.056130 -0.124290 -0.125990 0.214415 0.00000 1.19248566e+00 -1.46665697e+00 7.49942206e-03 4.19988868e+02 9.58859152e-01 2.81049189e+02 1.57442215e+01 -1.30754630e+00 1.62539536e+02 -8.4492 -0.0008 -0.0004 0.0006 4.2954 8.0481 16.2604 19.6687 22.5764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8694 19.6263 22.5749 33.8470 44.4496 53.9013 72.8559 79.1378 98.9024 109.2767 121.3048 123.8145 141.7531 154.1638 155.9568 176.6932 190.7228 203.2510 213.5018 217.5480 244.6237 249.8244 266.2790 272.1562 287.8494 297.5723 301.6465 312.9964 328.3156 340.6577 349.0606 364.3808 383.7250 389.5130 397.2596 399.8065 416.1705 422.1142 456.4508 470.8462 477.8848 490.4355 515.2765 527.2218 569.7200 591.7657 604.7527 625.3870 640.6509 658.7503 726.1305 731.6316 758.8644 760.7277 767.2587 787.5429 815.2290 823.2348 828.8242 847.8898 852.0839 885.4145 921.0816 947.5820 961.7215 971.1519 981.7605 993.6804 998.1457 1021.5062 1024.8562 1027.6498 1034.4790 1035.8980 1055.6964 1077.3698 1081.8064 1103.3232 1106.6178 1117.6244 1132.0525 1141.0319 1148.8014 1166.0886 1183.8365 1195.9575 1208.3730 1233.8666 1244.0263 1254.8094 1269.8447 1285.6351 1295.4159 1309.1329 1328.5270 1330.6319 1341.4009 1360.0356 1383.1937 1385.0500 1388.3897 1390.8479 1395.0049 1398.7486 1440.6183 1443.7855 1453.1953 1454.5714 1454.9332 1457.0741 1458.0634 1460.0277 1463.1584 1463.3209 1470.7426 1471.8927 1474.0350 1475.9374 1479.1704 1484.8806 1491.2082 1520.6885 1527.2875 1580.7463 1591.4355 1621.4533 1695.2799 2956.9877 2957.6416 2964.3090 2983.4981 2983.9268 2995.5186 3001.6588 3006.5778 3028.9762 3032.5207 3041.2650 3055.2378 3056.2371 3063.4873 3074.8453 3079.7485 3081.0713 3088.9186 3093.1712 3095.5637 3100.8255 3116.3190 3120.7638 3126.8517 3127.1836 3573.9596 3.4110 3.4110 4.1119 3.4941 3.7836 4.3867 3.4671 3.7030 2.0753 2.7722 2.0671 1.0950 3.4766 4.9734 2.7723 2.8414 1.8980 1.9358 1.6478 2.0228 3.1252 3.1027 1.6390 1.0632 2.3773 2.0214 4.2022 4.6624 2.9342 3.7937 5.6837 3.4834 1.6711 2.1157 2.8829 4.9818 4.0646 4.1390 2.6678 5.9206 6.2933 5.9531 4.0000 3.2282 4.7367 4.6722 4.6925 6.7126 4.9529 3.8757 5.5176 5.3989 2.5992 2.3053 8.7709 2.0806 3.0317 3.5898 4.0775 1.5505 3.5099 1.7688 3.1797 1.3864 2.9845 1.7394 3.2080 1.2545 2.1984 1.8058 3.6938 1.8170 1.5409 2.8476 2.5292 1.7479 1.6702 1.2416 3.0679 2.2138 2.1969 2.1460 1.4658 2.0674 2.4813 2.4855 2.2117 1.6907 1.9818 2.4502 1.6572 2.0531 1.3076 4.6749 1.6799 3.1551 1.5261 1.4240 1.4802 1.2217 1.3151 2.1633 1.5409 1.2283 1.1999 6.9887 1.1147 1.0635 1.0522 1.1889 1.2623 2.0265 1.1280 1.0512 1.0635 1.0462 1.0542 1.0709 1.0643 1.0741 1.0797 9.7363 9.5534 8.0531 9.3932 7.9089 6.4627 1.0664 1.0374 1.0391 1.0374 1.0346 1.0372 1.0632 1.0279 1.0970 1.0964 1.0888 1.0956 1.0889 1.0911 1.0988 1.0985 1.0981 1.1005 1.0956 1.0989 1.0996 1.0989 1.1050 1.0934 1.1038 1.0660 0.0005 0.0008 0.0012 0.0024 0.0044 0.0075 0.0108 0.0137 0.0120 0.0195 0.0179 0.0099 0.0412 0.0696 0.0397 0.0523 0.0407 0.0471 0.0443 0.0564 0.1102 0.1141 0.0685 0.0464 0.1161 0.1055 0.2253 0.2691 0.1863 0.2594 0.4080 0.2725 0.1450 0.1891 0.2681 0.4692 0.4148 0.4345 0.3275 0.7733 0.8468 0.8436 0.6257 0.5287 0.9058 0.9640 1.0111 1.5468 1.1977 0.9909 1.7141 1.7027 0.8819 0.7860 3.0421 0.7603 1.1871 1.4334 1.6503 0.6567 1.5014 0.8170 1.5894 0.7334 1.6264 0.9665 1.8218 0.7298 1.2905 1.1102 2.2858 1.1306 0.9715 1.8004 1.6608 1.1954 1.1516 0.8905 2.2135 1.6292 1.6588 1.6461 1.1397 1.6563 2.0488 2.0946 1.9027 1.5166 1.8070 2.2730 1.5744 1.9994 1.2928 4.7205 1.7470 3.2914 1.6179 1.5519 1.6686 1.3808 1.4936 2.4656 1.7668 1.4159 1.4672 8.5832 1.3869 1.3257 1.3123 1.4872 1.5812 2.5451 1.4228 1.3262 1.3554 1.3355 1.3495 1.3745 1.3720 1.3953 1.4146 13.2656 13.1296 11.8560 14.0165 12.2510 10.9432 5.4938 5.3465 5.3797 5.4408 5.4275 5.4837 5.6442 5.4743 5.9301 5.9403 5.9333 6.0257 5.9926 6.0332 6.1211 6.1386 6.1417 6.1864 6.1761 6.2040 6.2293 6.2879 6.3409 6.2988 6.3601 8.0223 5.0608 0.1214 2.0761 0.0838 0.0882 1.3029 1.0198 0.5672 0.9999 0.0078 4.3529 0.1320 0.9238 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