Gaussian 09 GINC-KIMIK2131 CBGUSER 000030574 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.12809999999973 0 1 AuxInfo=1/0/N:23,21,20,15,17,6,7,12,4,5,10,11,18,19,22,13,9,3,8,14,16,1,2/E:(6,7)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3/rA:56BrOCCCCCC3CC3C3CCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;;s8;s8;s9;s2s9;;s9;s2s14;s12;s10s14;s11s14;s17;s15;s1s16;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s10;s11;s13;s13;s15;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23947.inp" -scrdir="/scratch/" chk=000030574.chk nprocshared=8 mem=31GB #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 000030574 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 79 16 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 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 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 R56 R57 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 23 23 23 22 13 16 4 5 8 24 6 25 26 7 27 28 7 29 30 31 32 10 11 12 13 15 33 18 36 19 37 17 34 35 38 39 16 18 19 21 40 41 22 42 20 43 44 45 46 23 47 48 49 50 51 52 53 54 55 56 1.9537 1.421 1.4213 1.5392 1.5428 1.5124 1.0989 1.5211 1.0954 1.0961 1.5245 1.0949 1.0974 1.5185 1.0964 1.0937 1.0963 1.0937 1.3949 1.3948 1.5432 1.5375 1.5452 1.0993 1.3948 1.0864 1.3947 1.0867 1.5322 1.0966 1.0978 1.0974 1.0947 1.5119 1.3948 1.3949 1.5225 1.0957 1.0973 1.5245 1.099 1.5312 1.0952 1.0967 1.0866 1.0867 1.5209 1.0966 1.0964 1.0934 1.0935 1.0951 1.0941 1.094 1.0944 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 13 4 4 4 5 5 8 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 3 3 10 12 12 12 13 13 15 8 8 18 8 8 19 9 9 9 17 17 34 2 2 2 9 9 38 16 16 18 9 9 9 21 21 40 2 2 2 14 14 22 12 12 12 20 20 43 10 10 14 11 11 14 17 17 17 23 23 47 15 15 15 49 49 50 1 1 1 16 16 52 20 20 20 54 54 55 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 5 8 24 8 24 24 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 10 11 11 13 15 33 15 33 33 18 36 36 19 37 37 17 34 35 34 35 35 9 38 39 38 39 39 18 19 19 21 40 41 40 41 41 14 22 42 22 42 42 20 43 44 43 44 44 14 45 45 14 46 46 23 47 48 47 48 48 49 50 51 50 51 51 16 52 53 52 53 53 54 55 56 55 56 56 111.5452 105.6823 112.5148 107.9325 114.5126 107.1987 108.6867 104.7143 111.5899 112.7576 111.6084 109.328 106.9069 105.7796 114.1671 109.0444 111.6419 109.1353 106.9979 103.008 110.3131 112.3361 110.3881 112.4195 108.3274 103.7325 110.1173 112.2287 110.2124 112.4089 108.113 119.9866 120.0139 119.9995 109.3448 114.1478 107.7345 112.3683 106.9309 105.9063 119.9936 121.1755 118.8292 120.0067 120.8821 119.1112 113.5933 110.091 108.9596 109.6177 108.1324 106.1571 110.27 108.4319 111.2749 108.9053 110.1146 107.764 119.989 120.0104 120.0006 115.1504 109.7983 109.017 108.8775 108.2099 105.3225 108.1731 109.9514 109.6878 111.2997 109.3118 108.4046 113.1726 109.9616 109.3538 107.8059 109.3618 106.9906 120.0044 118.9741 121.019 119.9952 119.1574 120.8474 113.4421 109.3552 109.3258 108.7636 108.8775 106.8657 111.7716 111.6373 109.7364 108.6532 107.3995 107.4594 109.9108 105.2249 105.4826 112.6487 112.9842 110.0572 110.3445 110.8665 110.8935 108.1777 108.1641 108.2971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 16 16 16 13 13 13 5 5 5 8 8 8 24 24 24 4 4 4 8 8 8 24 24 24 4 4 5 5 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 11 11 3 3 10 10 13 13 13 15 15 15 33 33 33 12 12 12 15 15 15 33 33 33 12 12 12 13 13 13 33 33 33 8 8 36 36 8 8 37 37 9 9 9 34 34 34 35 35 35 18 18 18 19 19 19 16 16 19 19 16 16 18 18 9 9 9 40 40 40 41 41 41 2 2 2 14 14 14 42 42 42 12 12 12 43 43 43 44 44 44 17 17 17 47 47 47 48 48 48 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 13 13 13 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 9 38 39 14 22 42 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 10 11 10 11 10 11 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 18 36 18 36 19 37 19 37 17 34 35 17 34 35 17 34 35 2 38 39 2 38 39 2 38 39 21 40 41 21 40 41 21 40 41 14 45 14 45 14 46 14 46 20 43 44 20 43 44 20 43 44 2 22 42 2 22 42 10 45 10 45 11 46 11 46 49 50 51 49 50 51 49 50 51 1 52 53 1 52 53 1 52 53 23 47 48 23 47 48 23 47 48 54 55 56 54 55 56 54 55 56 179.5663 -61.2799 57.0719 -79.9999 158.2719 39.1527 19.1368 140.0272 -99.6303 144.7892 -94.3204 26.0221 -95.298 25.5924 145.9349 6.2509 129.4033 -111.0013 -118.1615 4.9909 124.5863 121.1911 -115.6565 3.9389 -60.7082 119.3117 59.996 -119.9842 179.8166 -0.1635 -37.3659 80.4595 -158.5706 -158.2441 -40.4187 80.5512 83.6949 -158.4797 -37.5099 -29.3128 88.6105 -150.9008 -154.0504 -36.1271 84.3616 87.8783 -154.1984 -33.7098 41.308 -76.5493 162.7754 -76.4646 165.6781 45.0028 162.456 44.5987 -76.0766 -179.9872 -0.4759 -0.007 179.5042 179.9797 0.0076 -0.0005 -179.9725 -173.8976 62.7452 -53.2921 59.2754 -64.0819 179.8808 -58.0285 178.6143 62.577 171.1022 52.2369 -65.7241 -61.0677 -179.933 62.106 54.7217 -64.1436 177.8954 60.0034 -63.2886 -178.1951 -65.24 171.4681 56.5616 178.3543 55.0623 -59.8442 0.0041 179.4293 -179.5185 -0.0933 0.0109 -179.9286 179.9834 0.0439 -179.3004 -58.6794 58.5202 -55.6848 64.9362 -177.8642 59.6293 -179.7498 -62.5502 -63.791 57.1029 176.8188 116.1457 -122.9604 -3.2445 179.943 0.5297 0.0063 -179.407 -179.9505 -0.012 -0.0138 179.9247 60.5333 -61.4011 179.5711 -175.6872 62.3784 -56.6494 -61.7029 176.3627 57.3349 -77.6812 165.3326 39.837 162.4736 45.4874 -80.0082 42.2207 -74.7655 159.7389 178.9215 57.3258 -59.3579 57.0842 -64.5115 178.8048 -58.9036 179.5007 62.817 179.888 60.0586 -60.2821 -58.1861 -178.0155 61.6437 57.9174 -61.912 177.7472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 336 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 56 56 56 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= 20706 NPrTT= 101592 LenC2= 17116 LenP2D= 51633. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 5.75D-04 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00200 0.00281 0.00306 0.00359 0.00396 0.00409 0.00438 0.00468 0.00500 0.00517 0.00597 0.01357 0.01599 0.01644 0.01832 0.02020 0.02112 0.02140 0.02151 0.02159 0.02175 0.02199 0.02287 0.02401 0.03296 0.03391 0.03518 0.03546 0.03824 0.04035 0.04202 0.04463 0.04681 0.04692 0.04757 0.04810 0.04856 0.04875 0.05027 0.05105 0.05159 0.05382 0.05510 0.05540 0.05546 0.05599 0.05605 0.05632 0.05655 0.05719 0.05762 0.05802 0.05983 0.06377 0.06519 0.06889 0.07150 0.07388 0.07554 0.07727 0.08375 0.08445 0.08602 0.08826 0.08917 0.09452 0.11346 0.11417 0.12192 0.12285 0.12470 0.12559 0.13647 0.13990 0.15716 0.15860 0.15962 0.15994 0.15999 0.16000 0.16002 0.16009 0.16016 0.16038 0.16132 0.16165 0.16428 0.17106 0.17496 0.19310 0.19865 0.19892 0.20859 0.21835 0.21945 0.22076 0.22239 0.22330 0.22943 0.23302 0.23593 0.23948 0.25317 0.25420 0.25793 0.26561 0.27534 0.28317 0.28626 0.28906 0.29258 0.29335 0.29686 0.30010 0.30035 0.30152 0.30375 0.30819 0.31792 0.31954 0.33725 0.33775 0.33820 0.33853 0.33976 0.33982 0.34040 0.34055 0.34065 0.34085 0.34092 0.34117 0.34148 0.34159 0.34198 0.34207 0.34246 0.34267 0.34291 0.34304 0.34320 0.34341 0.34369 0.34381 0.34412 0.34463 0.34535 0.35034 0.35106 0.35205 0.35228 0.35324 0.38003 0.38510 0.41952 0.42369 0.42793 0.46246 0.46636 0.46856 0.49200 RFO step: Lambda=-3.45721566D-07. 1 2 3 0.00188691 0.00000210 0.00000000 0.00000908 0.00000894 0.00000894 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 R56 R57 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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3.83722 2.78654 2.76513 2.94260 2.95911 2.87583 2.09614 2.92320 2.08751 2.09363 2.95973 2.08920 2.08719 2.95106 2.09235 2.08724 2.08882 2.08727 2.68693 2.67933 2.93626 2.90895 2.93996 2.09908 2.66194 2.07306 2.67021 2.07314 2.92022 2.09760 2.09889 2.10232 2.09945 2.89872 2.68022 2.67282 2.92198 2.09249 2.09080 2.89571 2.10224 2.92168 2.09494 2.09797 2.07167 2.07444 2.91752 2.09657 2.09627 2.08924 2.08958 2.08967 2.07762 2.07988 2.08932 2.09078 2.09093 1.97504 1.79540 2.00578 1.87291 2.00692 1.88531 1.88982 1.80160 1.96363 1.91490 1.98101 1.92637 1.87606 1.85317 1.91460 1.93881 1.92984 1.96566 1.86244 1.82353 1.91098 1.97010 1.92096 1.96605 1.87223 1.84850 1.92367 1.95433 1.92912 1.94389 1.86545 2.11619 2.11099 2.05600 1.90656 1.99057 1.88167 1.95386 1.85840 1.86627 2.11529 2.08766 2.08024 2.11579 2.07975 2.08764 1.99619 1.91893 1.89483 1.90539 1.89250 1.85016 1.89011 1.90161 1.91850 1.92220 1.94208 1.88910 2.10201 2.10874 2.07187 2.01392 1.89769 1.87821 1.90408 1.90855 1.85482 1.96279 1.86053 1.92312 1.90126 1.90599 1.90912 1.96854 1.92030 1.90857 1.90037 1.90647 1.85617 2.10406 2.10430 2.07466 2.10332 2.09032 2.08954 1.97223 1.90452 1.90519 1.91202 1.91199 1.85413 1.95043 1.95247 1.92717 1.88138 1.87422 1.87463 1.95804 1.83167 1.83972 1.94845 1.94066 1.93985 1.94626 1.93709 1.93795 1.88100 1.88096 1.87775 -3.13094 -1.04016 1.02723 -1.29219 2.90855 0.83867 0.71494 2.85715 -1.33847 2.90933 -1.23165 0.85592 -1.27128 0.87093 2.95850 -0.48241 1.60333 -2.62501 -2.67606 -0.59032 1.46452 1.49475 -2.70270 -0.64786 -1.03860 2.10011 1.04142 -2.10305 -3.13185 0.00686 -0.67707 1.37991 -2.81902 -2.80765 -0.75067 1.33358 1.36828 -2.85793 -0.77368 0.07146 2.15850 -2.05058 -2.00429 0.08275 2.15686 2.19701 -1.99913 0.07498 0.37209 -1.71136 2.50083 -1.67805 2.52169 0.45069 2.51669 0.43323 -1.63776 3.12950 -0.01050 -0.00929 3.13389 -3.13291 0.01292 0.00589 -3.13146 -3.05838 1.07410 -0.94267 1.02388 -1.12683 3.13958 -1.04566 3.08682 1.07004 3.00330 0.92547 -1.16942 -1.05805 -3.13588 1.05241 0.97570 -1.10213 3.08616 1.00583 -1.13931 -3.14144 -1.17007 2.96797 0.96584 3.08412 0.93898 -1.06315 0.00457 3.12620 -3.13861 -0.01698 0.00227 -3.13491 3.13960 0.00242 3.05043 -1.10719 0.92543 -1.07477 1.05081 3.08343 0.93344 3.05901 -1.19155 -0.67186 1.38668 -2.81239 2.50651 -1.71813 0.36598 -3.10183 0.05939 0.00375 -3.11821 3.09832 -0.04769 -0.00711 3.13006 1.04531 -1.06613 3.13025 -3.09613 1.07561 -1.01118 -1.07431 3.09743 1.01063 -1.21123 3.02153 0.84419 2.94996 0.89953 -1.27781 0.86779 -1.18264 2.92321 3.13466 1.00298 -1.01640 0.99787 -1.13382 3.12999 -1.02234 3.12916 1.10978 -3.14126 1.04449 -1.04330 -1.01379 -3.11122 1.08418 1.01361 -1.08382 3.11158 0.00003 -0.00010 -0.00009 0.00005 -0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00004 -0.00003 0.00004 0.00002 0.00002 0.00006 0.00004 -0.00006 0.00008 0.00006 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00001 0.00005 0.00003 0.00007 0.00008 0.00004 0.00004 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0.00039 0.00040 0.00040 0.00039 0.00040 0.00038 0.00037 0.00037 0.00026 0.00026 0.00026 0.00026 0.00026 0.00027 0.00026 0.00026 0.00027 0.00013 -0.00035 -0.00034 0.00016 -0.00025 0.00013 0.00006 0.00006 0.00003 -0.00006 0.00012 -0.00007 0.00001 0.00012 -0.00010 0.00009 -0.00001 0.00002 0.00013 0.00004 -0.00019 0.00022 0.00017 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00004 -0.00001 0.00009 0.00006 0.00015 0.00024 0.00003 0.00003 0.00011 0.00008 -0.00003 0.00012 0.00004 -0.00001 0.00007 0.00005 0.00000 0.00004 0.00005 0.00005 0.00004 0.00004 0.00003 0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 0.00043 -0.00001 -0.00046 0.00015 0.00030 0.00009 -0.00005 0.00019 -0.00032 0.00011 0.00010 0.00008 -0.00014 -0.00017 0.00009 0.00023 0.00033 -0.00015 -0.00031 0.00013 0.00049 -0.00041 0.00041 -0.00021 -0.00035 0.00024 0.00016 -0.00027 0.00001 -0.00011 -0.00004 0.00003 0.00009 -0.00012 0.00005 -0.00018 -0.00015 0.00024 0.00011 -0.00006 0.00007 0.00010 -0.00016 0.00005 -0.00003 -0.00002 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-0.00012 0.00000 0.00022 -0.00015 0.00010 0.00000 0.00003 0.00016 0.00004 -0.00017 0.00020 0.00015 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00003 0.00000 0.00010 0.00006 0.00016 0.00022 0.00001 0.00004 0.00011 0.00007 -0.00003 0.00012 0.00004 -0.00001 0.00006 0.00006 0.00000 0.00003 0.00004 0.00006 0.00004 0.00005 0.00003 0.00001 0.00001 0.00002 0.00004 0.00004 0.00004 0.00036 0.00002 -0.00041 0.00017 0.00025 0.00014 -0.00014 0.00043 -0.00041 0.00017 -0.00004 0.00012 -0.00023 -0.00011 0.00004 0.00034 0.00039 -0.00039 -0.00024 0.00038 0.00057 -0.00061 0.00034 -0.00024 -0.00037 0.00033 0.00033 -0.00052 0.00015 -0.00028 -0.00001 0.00010 0.00005 -0.00015 -0.00003 -0.00014 -0.00008 0.00016 0.00014 -0.00004 0.00008 0.00013 -0.00021 0.00006 -0.00004 -0.00003 -0.00002 -0.00015 0.00008 -0.00004 0.00011 0.00004 0.00026 -0.00002 0.00018 0.00005 -0.00016 -0.00031 -0.00008 0.00015 -0.00006 0.00001 -0.00015 0.00002 -0.00011 0.00009 0.00016 -0.00001 0.00014 0.00015 -0.00012 -0.00016 0.00000 -0.00006 -0.00009 0.00007 0.00012 0.00002 -0.00006 0.00002 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00006 -0.00004 0.00003 0.00001 -0.00007 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00007 0.00000 0.00009 -0.00022 0.00010 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00073 0.00092 0.00065 -0.00120 -0.00114 -0.00130 -0.00044 -0.00043 -0.00087 -0.00036 -0.00035 -0.00079 -0.00067 -0.00066 -0.00110 -0.00161 -0.00120 -0.00126 -0.00127 -0.00085 -0.00092 -0.00136 -0.00094 -0.00100 -0.00153 -0.00133 -0.00162 -0.00142 -0.00138 -0.00119 0.00245 0.00332 0.00285 0.00269 0.00356 0.00309 0.00292 0.00379 0.00332 0.00311 0.00366 0.00353 0.00292 0.00347 0.00334 0.00321 0.00376 0.00364 -0.00340 -0.00407 -0.00398 -0.00443 -0.00510 -0.00501 -0.00403 -0.00470 -0.00461 -0.00016 -0.00044 -0.00035 -0.00063 0.00025 0.00011 0.00044 0.00030 -0.00174 -0.00156 -0.00156 -0.00183 -0.00165 -0.00165 -0.00164 -0.00146 -0.00146 0.00058 0.00042 0.00087 0.00050 0.00033 0.00079 0.00061 0.00045 0.00091 0.00003 0.00028 0.00017 0.00005 0.00030 0.00018 -0.00018 0.00007 -0.00004 0.00011 0.00009 0.00039 0.00037 -0.00029 -0.00011 -0.00015 0.00003 -0.00079 -0.00074 -0.00083 -0.00103 -0.00098 -0.00107 -0.00095 -0.00090 -0.00099 0.00151 0.00161 0.00144 0.00130 0.00140 0.00123 -0.00016 -0.00014 0.00005 0.00006 0.00024 0.00006 0.00004 -0.00014 -0.00032 -0.00027 -0.00030 -0.00059 -0.00055 -0.00057 -0.00042 -0.00037 -0.00040 0.00057 0.00044 0.00041 0.00057 0.00043 0.00041 0.00084 0.00070 0.00068 -0.00009 -0.00018 -0.00011 -0.00003 -0.00011 -0.00004 -0.00003 -0.00012 -0.00005 0.00020 0.00020 0.00026 0.00030 0.00030 0.00036 0.00024 0.00024 0.00030 3.83734 2.78619 2.76480 2.94278 2.95890 2.87604 2.09619 2.92329 2.08754 2.09356 2.95969 2.08909 2.08719 2.95128 2.09220 2.08734 2.08882 2.08730 2.68709 2.67937 2.93609 2.90915 2.94011 2.09907 2.66191 2.07310 2.67023 2.07318 2.92025 2.09759 2.09899 2.10238 2.09961 2.89894 2.68024 2.67286 2.92209 2.09256 2.09077 2.89583 2.10228 2.92167 2.09500 2.09802 2.07168 2.07448 2.91757 2.09663 2.09632 2.08930 2.08962 2.08968 2.07763 2.07990 2.08936 2.09082 2.09097 1.97541 1.79542 2.00536 1.87309 2.00717 1.88544 1.88969 1.80203 1.96322 1.91507 1.98097 1.92649 1.87583 1.85306 1.91464 1.93914 1.93023 1.96527 1.86220 1.82391 1.91155 1.96949 1.92130 1.96580 1.87186 1.84884 1.92400 1.95381 1.92927 1.94361 1.86544 2.11629 2.11104 2.05586 1.90653 1.99043 1.88159 1.95402 1.85853 1.86623 2.11537 2.08779 2.08002 2.11585 2.07971 2.08762 1.99617 1.91878 1.89490 1.90536 1.89260 1.85020 1.89037 1.90159 1.91869 1.92224 1.94192 1.88880 2.10193 2.10889 2.07180 2.01393 1.89754 1.87822 1.90397 1.90864 1.85498 1.96278 1.86067 1.92328 1.90114 1.90583 1.90912 1.96848 1.92021 1.90864 1.90049 1.90649 1.85610 2.10408 2.10428 2.07466 2.10336 2.09030 2.08952 1.97223 1.90458 1.90515 1.91205 1.91199 1.85406 1.95044 1.95246 1.92716 1.88134 1.87424 1.87467 1.95802 1.83174 1.83972 1.94853 1.94044 1.93995 1.94631 1.93707 1.93795 1.88099 1.88098 1.87771 -3.13022 -1.03923 1.02788 -1.29339 2.90741 0.83736 0.71450 2.85671 -1.33934 2.90897 -1.23200 0.85513 -1.27195 0.87027 2.95740 -0.48402 1.60214 -2.62628 -2.67733 -0.59117 1.46360 1.49339 -2.70363 -0.64886 -1.04012 2.09878 1.03980 -2.10448 -3.13323 0.00567 -0.67462 1.38323 -2.81618 -2.80496 -0.74711 1.33666 1.37120 -2.85414 -0.77036 0.07457 2.16216 -2.04705 -2.00137 0.08622 2.16020 2.20023 -1.99537 0.07861 0.36870 -1.71543 2.49685 -1.68247 2.51659 0.44568 2.51266 0.42853 -1.64237 3.12935 -0.01093 -0.00964 3.13327 -3.13266 0.01303 0.00633 -3.13116 -3.06012 1.07254 -0.94424 1.02205 -1.12847 3.13793 -1.04730 3.08536 1.06858 3.00388 0.92589 -1.16855 -1.05756 -3.13554 1.05320 0.97631 -1.10167 3.08707 1.00587 -1.13903 -3.14128 -1.17002 2.96827 0.96602 3.08394 0.93905 -1.06320 0.00468 3.12629 -3.13822 -0.01661 0.00197 -3.13502 3.13945 0.00245 3.04963 -1.10793 0.92461 -1.07580 1.04982 3.08236 0.93249 3.05811 -1.19254 -0.67035 1.38828 -2.81096 2.50781 -1.71674 0.36721 -3.10199 0.05925 0.00380 -3.11815 3.09857 -0.04762 -0.00707 3.12992 1.04499 -1.06640 3.12995 -3.09672 1.07507 -1.01176 -1.07473 3.09706 1.01024 -1.21065 3.02197 0.84461 2.95052 0.89996 -1.27740 0.86863 -1.18194 2.92389 3.13457 1.00280 -1.01651 0.99784 -1.13393 3.12995 -1.02238 3.12904 1.10973 -3.14106 1.04469 -1.04304 -1.01349 -3.11092 1.08453 1.01386 -1.08358 3.11188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.008179 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.981191e-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 R56 R57 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 23 23 23 22 13 16 4 5 8 24 6 25 26 7 27 28 7 29 30 31 32 10 11 12 13 15 33 18 36 19 37 17 34 35 38 39 16 18 19 21 40 41 22 42 20 43 44 45 46 23 47 48 49 50 51 52 53 54 55 56 2.0306 1.4746 1.4632 1.5572 1.5659 1.5218 1.1092 1.5469 1.1047 1.1079 1.5662 1.1056 1.1045 1.5616 1.1072 1.1045 1.1054 1.1045 1.4219 1.4178 1.5538 1.5394 1.5558 1.1108 1.4086 1.097 1.413 1.0971 1.5453 1.11 1.1107 1.1125 1.111 1.5339 1.4183 1.4144 1.5462 1.1073 1.1064 1.5323 1.1125 1.5461 1.1086 1.1102 1.0963 1.0977 1.5439 1.1095 1.1093 1.1056 1.1058 1.1058 1.0994 1.1006 1.1056 1.1064 1.1065 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 13 4 4 4 5 5 8 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 3 3 10 12 12 12 13 13 15 8 8 18 8 8 19 9 9 9 17 17 34 2 2 2 9 9 38 16 16 18 9 9 9 21 21 40 2 2 2 14 14 22 12 12 12 20 20 43 10 10 14 11 11 14 17 17 17 23 23 47 15 15 15 49 49 50 1 1 1 16 16 52 20 20 20 54 54 55 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 5 8 24 8 24 24 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 10 11 11 13 15 33 15 33 33 18 36 36 19 37 37 17 34 35 34 35 35 9 38 39 38 39 39 18 19 19 21 40 41 40 41 41 14 22 42 22 42 42 20 43 44 43 44 44 14 45 45 14 46 46 23 47 48 47 48 48 49 50 51 50 51 51 16 52 53 52 53 53 54 55 56 55 56 56 113.1615 102.8686 114.9225 107.31 114.9878 108.0202 108.279 103.2243 112.5076 109.7157 113.5035 110.3728 107.4902 106.1791 109.6985 111.0854 110.5719 112.6239 106.7099 104.4808 109.4913 112.8785 110.0628 112.6462 107.271 105.9114 110.2182 111.975 110.5305 111.3767 106.8822 121.2486 120.9509 117.8003 109.2376 114.0513 107.8115 111.9479 106.4785 106.9293 121.1973 119.6139 119.1888 121.2257 119.1607 119.6131 114.3732 109.9468 108.5655 109.171 108.432 106.0065 108.2953 108.954 109.9222 110.1338 111.2727 108.2375 120.4362 120.8219 118.7092 115.3893 108.7293 107.6134 109.0957 109.3518 106.2735 112.4594 106.6004 110.1867 108.9342 109.2053 109.3846 112.7891 110.0248 109.3531 108.8831 109.2325 106.3505 120.5537 120.5676 118.8691 120.5113 119.7666 119.7216 113.0006 109.1209 109.1596 109.5509 109.5487 106.2338 111.7514 111.8684 110.4186 107.7949 107.3851 107.4086 112.1875 104.9471 105.4082 111.6377 111.1918 111.1452 111.5127 110.9872 111.0364 107.7734 107.7709 107.5873 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 16 16 16 13 13 13 5 5 5 8 8 8 24 24 24 4 4 4 8 8 8 24 24 24 4 4 5 5 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 11 11 3 3 10 10 13 13 13 15 15 15 33 33 33 12 12 12 15 15 15 33 33 33 12 12 12 13 13 13 33 33 33 8 8 36 36 8 8 37 37 9 9 9 34 34 34 35 35 35 18 18 18 19 19 19 16 16 19 19 16 16 18 18 9 9 9 40 40 40 41 41 41 2 2 2 14 14 14 42 42 42 12 12 12 43 43 43 44 44 44 17 17 17 47 47 47 48 48 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 13 13 13 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 9 38 39 14 22 42 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 10 11 10 11 10 11 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 18 36 18 36 19 37 19 37 17 34 35 17 34 35 17 34 35 2 38 39 2 38 39 2 38 39 21 40 41 21 40 41 21 40 41 14 45 14 45 14 46 14 46 20 43 44 20 43 44 20 43 44 2 22 42 2 22 42 10 45 10 45 11 46 11 46 49 50 51 49 50 51 49 50 51 1 52 53 1 52 53 1 52 53 23 47 48 23 47 48 23 47 48 54 55 56 54 55 56 54 55 -179.3898 -59.5966 58.856 -74.0368 166.6474 48.0521 40.9629 163.7025 -76.6886 166.6922 -70.5683 49.0406 -72.8389 49.9007 169.5095 -27.64 91.8643 -150.4023 -153.3269 -33.8226 83.9108 85.6427 -154.853 -37.1196 -59.5072 120.3275 59.6692 -120.4961 -179.4418 0.3929 -38.7931 79.0632 -161.5181 -160.8665 -43.0102 76.4084 78.3964 -163.7473 -44.3286 4.0945 123.6729 -117.4893 -114.8372 4.7412 123.5789 125.8797 -114.542 4.2958 21.3193 -98.0538 143.287 -96.1449 144.482 25.8228 144.1955 24.8224 -93.8367 179.3073 -0.6014 -0.5324 179.5589 -179.5027 0.7405 0.3376 -179.4193 -175.232 61.5415 -54.0112 58.664 -64.5625 179.8848 -59.9118 176.8617 61.309 172.0763 53.0258 -67.0031 -60.6219 -179.6724 60.2987 55.9034 -63.1472 176.824 57.6301 -65.2776 -179.9914 -67.0401 170.0522 55.3384 176.7073 53.7996 -60.9142 0.262 179.1178 -179.8289 -0.9731 0.1298 -179.617 179.8856 0.1388 174.7765 -63.4371 53.0235 -61.5795 60.2068 176.6674 53.4821 175.2685 -68.2709 -38.4949 79.4508 -161.1382 143.6124 -98.4418 20.9691 -177.722 3.4029 0.2146 -178.6604 177.5208 -2.7323 -0.4076 179.3393 59.8918 -61.0848 179.3504 -177.3952 61.6282 -57.9366 -61.5536 177.4698 57.905 -69.3981 173.1209 48.3688 169.0201 51.5391 -73.213 49.7208 -67.7602 167.4877 179.6028 57.4663 -58.2356 57.1737 -64.9628 179.3353 -58.576 179.2874 63.5856 -179.9809 59.845 -59.7765 -58.0857 -178.2598 62.1187 58.0758 -62.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.12809999999973 AuxInfo=1/0/N:23,21,20,15,17,6,7,12,4,5,10,11,18,19,22,13,9,3,8,14,16,1,2/E:(6,7)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3/rA:56BrOCCCCCC3CC3C3CCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;;s8;s8;s9;s2s9;;s9;s2s14;s12;s10s14;s11s14;s17;s15;s1s16;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s10;s11;s13;s13;s15;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1754632 0.1024776 0.0689789 -9.90809 -9.90393 -9.90319 -9.90055 -9.90036 -9.89768 -9.88873 -9.88445 -9.88409 -9.88397 -9.88372 -9.88036 -9.87967 -9.87777 -9.87374 -9.87167 -9.86740 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0.35793 0.05248 -0.04830 -0.04253 -0.03956 -0.00730 -0.23870 0.20567 0.19130 -0.02620 0.04221 -0.05817 -0.00122 0.05415 0.12833 0.07236 -0.00542 0.00325 0.00222 0.01181 0.00255 -0.00378 0.01099 -0.00118 -0.00008 0.00387 0.00295 0.00836 0.00444 0.00410 0.00207 -0.00194 0.00053 -0.00009 -0.00276 -0.00239 -0.00051 0.00021 -0.00030 0.00086 0.00000 0.00002 0.00011 0.00019 0.00001 0.00012 0.00001 0.00003 0.00000 0.00003 0.00000 0.00011 0.00000 0.00001 0.00000 0.00001 0.00016 0.00016 -0.00036 -0.00010 0.00371 0.00016 -0.00040 -0.00037 -0.00029 -0.00031 0.00016 -0.00210 0.00418 0.00009 0.00096 0.00747 -0.00010 0.00746 0.00671 -0.01291 0.00509 -0.00342 0.01276 -0.01289 -0.02605 -0.00784 -0.00157 -0.00180 0.00263 0.00133 0.00281 0.00859 0.02216 -0.01053 -0.02119 -0.01547 -0.02772 0.04145 0.01046 -0.01169 0.00251 -0.00086 -0.01398 -0.03382 0.03434 0.04119 0.06540 -0.00018 -0.00605 -0.05838 -0.00250 0.00823 0.08390 0.05167 0.00566 0.01225 0.08716 -0.00405 -0.02695 0.02017 -0.02635 -0.08689 -0.07208 0.02713 -0.01944 -0.01449 -0.00099 -0.00173 -0.00049 -0.00198 -0.00216 -0.00084 -0.00116 0.00109 -0.00380 0.00104 0.00797 0.09431 -0.14646 -0.10065 -0.01827 0.02024 -0.55380 -0.21602 0.06497 -0.00544 -0.12980 -0.40358 0.33730 0.18171 -0.23965 0.00461 0.05008 -0.04645 0.07184 0.07625 0.12030 0.22066 -0.37702 -0.00820 0.16852 -0.09205 -0.08417 -0.18833 -0.32861 0.24258 0.10573 -1.35839 -0.85098 0.47456 0.56464 0.18239 -0.48371 0.64800 -0.53989 0.03023 -0.12787 0.15915 0.07446 0.63858 -0.14330 -0.01022 -0.12172 -0.20174 0.09321 -0.09820 0.31438 -0.17943 -0.33784 -0.19094 0.11605 -0.40237 -0.20395 0.49947 -0.03633 0.02422 -0.09146 -0.10314 0.00526 0.00626 0.13644 0.14911 -0.11395 0.02501 0.11415 0.00270 0.13233 -0.07528 0.09629 0.36233 -0.02084 -0.11763 -0.20583 -0.03491 0.02751 -0.17277 -0.20434 0.27954 0.07069 -0.01086 0.02178 0.22049 0.14387 -0.11078 -0.11004 -0.22292 0.06763 0.12057 -0.02466 -0.12350 0.03443 0.22499 -0.63646 0.12676 -0.04331 0.20374 0.45261 -0.24650 0.36127 -0.20375 0.00213 -0.20355 -0.09589 -0.24841 0.24043 -0.36287 0.10062 0.13647 -0.06629 -0.02448 -0.31572 0.07568 -0.12552 0.05359 0.04848 0.11958 -0.18721 0.27163 -0.09598 0.15387 -0.10136 -0.19478 -0.83365 -0.28387 0.02059 -0.10332 -0.21761 -0.09659 -0.09206 -1.03459 0.47847 -0.24300 0.05402 0.05441 0.56503 -0.22965 -0.10065 -0.19978 -0.53332 0.66611 0.12162 -0.07767 -0.20677 -0.66619 0.03306 0.02981 1.56430 0.13301 0.80978 -0.23194 -0.72100 0.26694 -0.55323 -0.15396 -0.10426 -0.08989 -0.16071 0.26096 -0.08124 -0.01476 0.27620 -0.21872 -0.04578 -0.17287 -0.00626 0.08053 0.03404 0.14824 -0.12360 -0.08389 0.00353 -0.03565 0.08510 -0.01271 -0.04287 -0.07628 -0.01040 -0.00719 -0.01428 -0.00699 -0.04233 -0.00946 0.01665 -0.06239 0.00864 0.00130 -0.03750 -0.02946 -0.08831 -0.05131 -0.06241 -0.03905 0.03490 -0.00644 0.02676 0.00648 0.00996 0.00176 -0.00195 0.00096 -0.00254 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.2745 2.6588 1.0565 3.6550 -145.3570 -165.7537 -146.5228 -3.0994 -2.8109 -1.3892 7.1875 -13.2092 6.0217 -3.0994 -2.8109 -1.3892 107.4087 185.0635 18.8023 60.6745 51.6167 15.9617 41.5996 32.3765 13.1501 13.3297 -12933.1534 -5587.7336 -849.0127 40.4904 13.9560 -204.4455 -66.1817 33.2731 -35.1327 -3049.6722 -2277.8461 -1008.5586 13.0925 -20.4777 -39.0968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.12809999999973 AuxInfo=1/0/N:23,21,20,15,17,6,7,12,4,5,10,11,18,19,22,13,9,3,8,14,16,1,2/E:(6,7)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3/rA:56BrOCCCCCC3CC3C3CCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;;s8;s8;s9;s2s9;;s9;s2s14;s12;s10s14;s11s14;s17;s15;s1s16;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s10;s11;s13;s13;s15;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1726274 0.0947997 0.0649737 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= 285 285 285 285 287 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20706 NPrTT= 101592 LenC2= 16840 LenP2D= 50507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 6.48D-04 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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= 282 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -906.842106803380 -907.003439641691 -0.161332838311 -907.367563549359 -0.364123907667 -907.367441523350 0.000122026008 -907.376738819153 -0.009297295803 -907.377138583495 -0.000399764342 -907.377174157961 -0.000035574466 -907.377178493064 -0.000004335103 -907.377178695912 -0.000000202848 -907.377178728444 -0.000000032532 -907.377178733270 -0.000000004826 -907.377178734272 -0.000000001002 -907.377178734309 -0.000000000037 -907.377178734 13 8.950776348538e+02 -5.898344483555e+03 2.197937076676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=992705225. IVT= 287447 IEndB= 287447 NGot= 4160749568 MDV= 3181275991 LenX= 3181275991 LenY= 3181187341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.94868110e-01 1.04606327e+00 4.15640336e-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 54 55 56 35 8 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 1 1 1 1 1 1 1 -0.017715546 -0.019557630 0.001500054 -0.012073234 -0.008432562 -0.030945482 -0.007492024 -0.007036908 0.008071776 0.010539364 -0.006939999 0.002905731 -0.004810871 0.011103166 -0.000827339 0.010847592 -0.000252238 -0.004526179 0.001452841 0.009546301 -0.007099032 0.018459552 0.015591651 0.008794020 0.002474118 -0.001451988 -0.001772074 -0.005318006 -0.003669321 -0.010732750 -0.002401579 -0.000968227 0.007681357 -0.000025644 -0.001088693 -0.004812064 -0.020443801 0.014495231 0.003495648 -0.006166403 -0.015042225 0.005615387 0.001256484 -0.003629060 -0.000370626 0.020889327 -0.005090874 0.003541903 0.001197448 0.002875150 0.003220493 0.004298638 0.003664906 -0.011454470 -0.001174927 -0.001003793 0.007393680 0.002087478 -0.002818980 0.001293531 0.001699442 0.004169961 -0.000862731 0.006225490 0.007091558 -0.002784960 -0.002414853 0.001268373 -0.000192189 -0.000910175 -0.001960691 0.005416777 0.002103182 -0.005236057 0.004113191 -0.004956215 -0.003925089 -0.003390616 -0.006500987 -0.001061019 -0.000228831 -0.000790040 0.004671791 0.003780977 0.003947129 0.004112963 0.004365825 0.006957830 -0.001183251 -0.003563064 -0.001027286 -0.002373737 -0.007029512 0.001247118 0.006778812 -0.003861637 -0.004158597 -0.006521185 -0.001715808 0.004255488 0.006025564 0.003862196 -0.001784518 -0.005513282 0.005769732 0.004811791 0.003272774 -0.004077378 0.003826325 0.003439558 0.004777406 -0.005428377 -0.004317507 0.009161437 0.007341811 0.007264509 0.004876111 -0.007020932 0.001776355 -0.002879160 0.002496895 -0.006217896 -0.002187114 -0.000847133 -0.003116584 0.008486850 0.002540065 0.004464189 -0.006975603 -0.004257669 -0.005416098 -0.004677225 -0.004336335 -0.002530822 -0.004745565 -0.004761018 -0.003961044 0.004386341 0.005451537 0.004198825 0.004789241 -0.001380845 -0.005022264 0.006893978 0.006023376 -0.001798616 0.004397442 -0.002800321 0.005480809 0.005423179 0.003225664 0.004545554 -0.004619492 0.003816381 0.001812678 0.002464372 0.001068740 0.004137814 -0.003729227 -0.005422895 0.004216936 0.003405383 -0.005124439 -0.003931772 -0.004164117 0.001003565 0.005063986 -0.005659771 0.030945482 0.006624442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.397405920048 -907.397586195865 -0.000180275817 -907.397585811499 0.000000384365 -907.397586616922 -0.000000805423 -907.397586644358 -0.000000027435 -907.397586662868 -0.000000018510 -907.397586663036 -0.000000000168 -907.397586663105 -0.000000000069 -907.397586663 8 8.935849297120e+02 -5.817576121550e+03 2.158456057467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=992705225. IVT= 287447 IEndB= 287447 NGot= 4160749568 MDV= 3181275991 LenX= 3181275991 LenY= 3181187341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761525 -9.965898 -9.948346 -9.933349 -9.918550 -9.917521 -9.912460 -9.908970 -9.908882 -9.908048 -9.907111 -9.894445 -9.893085 -9.892620 -9.892178 -9.891939 -9.886391 -9.886134 -9.884017 -9.880543 -9.877512 -9.875810 -0.934628 -0.789202 -0.760920 -0.747538 -0.732549 -0.707405 -0.697898 -0.679717 -0.665770 -0.652617 -0.638252 -0.629097 -0.619753 -0.571561 -0.563835 -0.557724 -0.554317 -0.523130 -0.511412 -0.508633 -0.501886 -0.480627 -0.463812 -0.452356 -0.430122 -0.429965 -0.422011 -0.410242 -0.403935 -0.402422 -0.396879 -0.381834 -0.377033 -0.375498 -0.375109 -0.368882 -0.366300 -0.352133 -0.349712 -0.347988 -0.344319 -0.335316 -0.331792 -0.322432 -0.315704 -0.309594 -0.303144 -0.297011 -0.296128 -0.294451 -0.293466 -0.290547 -0.286350 -0.280258 -0.275767 -0.274525 -0.273053 -0.266013 -0.261808 -0.257212 -0.234378 -0.232088 -0.230207 -0.217959 -0.205638 -0.058756 -0.043613 -0.029568 0.040647 0.046929 0.056806 0.066964 0.073286 0.078256 0.082973 0.085656 0.090313 0.091655 0.099073 0.102973 0.105882 0.111553 0.115547 0.117205 0.123745 0.128958 0.130652 0.133242 0.139914 0.141953 0.144360 0.149404 0.151269 0.155304 0.157697 0.158597 0.164513 0.167397 0.169436 0.173835 0.176971 0.178405 0.181673 0.185736 0.189675 0.190424 0.193674 0.198451 0.202346 0.207840 0.211120 0.213810 0.217823 0.219470 0.226308 0.228034 0.230184 0.234818 0.243799 0.249089 0.251875 0.256951 0.264287 0.269035 0.270661 0.272190 0.274765 0.277611 0.280565 0.285502 0.292816 0.297785 0.300052 0.307429 0.308855 0.310486 0.316687 0.328197 0.334212 0.338314 0.341642 0.348362 0.349989 0.358770 0.363408 0.367751 0.370641 0.374697 0.385145 0.388073 0.392506 0.399334 0.405792 0.407887 0.410832 0.416331 0.422945 0.424215 0.429675 0.439342 0.442915 0.446814 0.451292 0.454831 0.460613 0.465926 0.473439 0.478523 0.479294 0.487954 0.492011 0.495521 0.501668 0.505726 0.511492 0.523141 0.528697 0.538273 0.547350 0.565760 0.571116 0.578852 0.605996 0.611752 0.624790 0.640609 0.645268 0.649733 0.675470 0.684310 0.742522 0.746398 0.775036 0.777769 0.789036 0.832610 0.862131 0.876055 0.895144 0.903964 0.919252 0.930215 0.935815 0.950387 0.954294 0.962860 0.964488 0.967619 0.980973 0.993259 1.007586 1.015088 1.016424 1.023388 1.035687 1.046931 1.060498 1.068682 1.073575 1.075010 1.087875 1.092170 1.102680 1.113971 1.122251 1.127146 1.131685 1.139780 1.146168 1.154500 1.167141 1.175450 1.178374 1.195258 1.201633 1.214901 1.226415 1.234550 1.240648 1.243793 1.285048 1.312232 1.321712 1.349935 1.356699 1.392339 1.421848 1.453308 1.488863 1.516677 1.533870 1.795407 6.576486 22.338079 22.479346 22.502531 22.537340 22.555134 22.578846 22.580913 22.597118 22.607043 22.615857 22.628488 22.648211 22.658052 22.669464 22.675250 22.679704 22.685875 22.698635 22.703127 22.751585 22.794535 41.565526 29.117260 15.958216 15.957179 15.958174 15.954403 15.955122 15.954480 15.954361 15.953999 15.954013 15.957510 15.958315 15.957690 15.958017 15.958532 15.958512 15.958837 15.957796 15.958083 15.958418 15.957694 15.957580 2.436570 1.468097 1.322656 1.125225 1.222429 1.300827 1.409742 1.597999 1.373274 1.381716 1.397398 1.510520 1.456937 1.482928 1.430565 1.378448 1.384132 1.495238 1.288113 1.291895 1.308303 1.311555 1.033380 1.331152 1.083875 1.011252 0.973330 1.054489 1.146357 1.132573 1.180650 1.058739 1.177023 1.157534 1.118423 0.976692 1.167372 1.139186 1.140190 1.169602 1.077580 1.102188 1.190685 1.113593 1.185728 1.344069 1.119335 1.229183 1.270742 1.293565 1.333028 1.293522 1.194395 1.177894 1.221440 1.446572 1.181595 1.195823 1.394819 1.669168 0.791001 1.022372 0.894839 1.325342 2.083410 1.393647 1.378149 1.413768 0.385537 0.445367 1.200071 1.279493 0.991632 1.078864 1.046255 1.375805 1.117908 1.013149 1.008336 1.068464 1.061708 1.208881 1.106892 1.149450 1.040392 1.117769 1.149608 1.112968 1.128631 1.071623 1.150783 1.207688 1.101197 1.210818 1.291675 1.139315 1.218026 1.238687 1.169800 1.253658 1.312489 1.088484 1.025607 1.330204 1.068024 1.377319 1.126148 1.388114 1.181606 1.503147 1.428719 1.321773 1.300364 1.404730 1.414386 1.309123 1.267650 1.517610 1.443288 1.356083 1.252248 1.411358 1.421412 1.320506 1.428894 1.488644 1.449659 1.304096 1.394918 1.436943 1.278761 1.381823 1.518118 1.626349 1.492095 1.537908 1.317080 1.356825 1.334842 1.438883 1.460752 1.545524 1.761829 1.687824 1.703216 1.903805 1.581545 1.594167 1.700455 1.833402 1.778808 1.865179 1.907211 1.839021 1.987727 1.694809 1.556666 1.810782 1.830636 2.214644 2.331113 2.193474 2.209208 2.441186 2.168260 1.942878 1.884203 1.688093 1.824569 1.913102 1.326854 2.325203 2.198982 2.084988 2.279922 1.998317 2.051640 2.005902 1.911415 2.159743 1.814616 2.297375 2.407953 1.806890 2.000623 1.856578 2.223709 2.335967 2.237951 1.797592 2.113164 2.093907 2.169137 2.182870 2.374639 2.472187 3.080656 2.973805 2.847579 2.793159 3.050650 2.851912 3.041526 3.079047 2.937308 2.936998 3.019202 2.933213 3.024307 3.061142 3.157527 2.929280 2.649373 2.735898 2.808673 2.913389 3.053013 2.807260 2.686224 2.619970 2.718680 2.644594 2.657328 2.658425 2.744948 2.760821 2.668973 2.710364 2.645854 2.613346 2.727931 2.750507 2.844798 2.626724 2.632641 2.708671 2.753775 2.795360 2.720210 2.757861 2.754754 2.758645 2.859104 2.824185 2.981326 2.818469 2.903544 2.901396 2.923633 2.931659 3.019817 5.145614 3.114746 57.406467 57.414970 57.417356 57.410841 57.414089 57.409805 57.405801 57.393933 57.410181 57.404345 57.404131 57.390376 57.389250 57.386339 57.385800 57.375644 57.384454 57.378714 57.378507 57.400462 57.384144 105.843853 8.935849297120D+02 PT14959.300S Mon May 1 17:53:58 2017 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.21132 0.76905 1.16167 1.15708 1.35029 0.35839 0.35983 0.54670 0.02467 0.03435 0.02746 1.13227 0.85944 0.93626 0.91277 1.13749 1.17285 1.14719 0.28220 0.31149 0.34650 1.17427 0.81399 0.72284 0.62971 0.86655 0.86069 0.92239 0.02281 0.04798 0.17435 1.17427 0.81417 0.72672 0.62187 0.86791 0.89891 0.91048 0.11662 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0.61139 0.87095 0.89580 0.88213 0.08280 0.15012 0.14906 1.17424 0.81438 0.72272 0.69573 0.90308 0.88528 0.91606 0.21150 0.17526 0.23412 1.17449 0.81402 0.72934 0.84158 0.82187 0.80307 0.95589 0.19703 0.13855 0.26270 1.17426 0.81436 0.72489 0.68492 0.88411 0.91044 0.90455 0.17146 0.22100 0.20817 0.51867 0.25748 0.51529 0.24802 0.51505 0.27592 0.51725 0.25025 0.51611 0.25995 0.51527 0.27557 0.51519 0.26763 0.51597 0.27056 0.51615 0.26834 0.51410 0.26931 0.51400 0.28916 0.51353 0.30314 0.51639 0.25107 0.51638 0.25063 0.51561 0.29045 0.51485 0.28160 0.51613 0.27872 0.51251 0.26438 0.51316 0.26543 0.51511 0.28365 0.51328 0.29515 0.51280 0.23043 0.51556 0.25024 0.51414 0.29165 0.51411 0.29185 0.51288 0.25633 0.51263 0.26784 0.51103 0.27709 0.51000 0.19759 0.50759 0.19941 0.51139 0.27325 0.51093 0.27791 0.51091 0.27939 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 54 55 56 Br O 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 H H H H H H H -0.035703 -0.270750 -0.236063 -0.470169 -0.495978 -0.439462 -0.413236 0.553477 -0.028413 -0.422642 -0.469287 -0.421889 -0.320459 0.434688 -0.409132 -0.091128 -0.365079 -0.385211 -0.436462 -0.354640 -0.732377 -0.738538 -0.698160 0.223851 0.236692 0.209036 0.232503 0.223937 0.209157 0.217181 0.213472 0.215507 0.216589 0.196840 0.183330 0.232540 0.232987 0.193935 0.203545 0.205147 0.223105 0.221405 0.201240 0.191565 0.256776 0.234200 0.194212 0.194040 0.230796 0.219533 0.211874 0.292402 0.292996 0.215363 0.211163 0.209693 0.00000 1.01720985e+00 1.23881112e+00 4.24690159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5855 3.1487 1.0795 4.2148 -144.1885 -168.0860 -147.0936 -5.2556 -0.7129 -4.3403 8.9342 -14.9633 6.0291 -5.2556 -0.7129 -4.3403 119.2055 198.8099 1.3931 67.7720 58.0544 16.8575 42.2360 32.9733 8.4618 1.9839 -13863.1218 -5838.9965 -862.1269 -60.4291 -72.2567 -329.6151 62.6258 -80.0888 60.1344 -3264.1373 -2435.3387 -1027.3458 24.0027 -46.4854 -59.8432 0 -907.3975867 9.191E-9 3.944E-5 6.6423669,-11.1248343,4.4824674,-3.9074416,-0.529991,-3.2269379 C01 [X(C21H33Br1O1)] 1.0172099 1.2388111 0.4246902 @ -0.000029249 -0.000017498 0.000008479 0.000074349 0.000061005 0.000152402 0.000004467 0.000084166 0.000009986 -0.000009575 0.000024882 -0.000089857 -0.000041107 -0.000039260 -0.000009783 0.000009038 -0.000010291 0.000116979 -0.000010008 -0.000011235 -0.000035697 0.000098655 -0.000012147 -0.000008087 -0.000044943 0.000048143 0.000040091 -0.000040000 -0.000014707 -0.000010501 -0.000044309 0.000001230 0.000005333 0.000020465 -0.000035750 -0.000049206 0.000009995 -0.000178240 -0.000128494 0.000020780 -0.000012895 0.000017045 0.000022155 -0.000033991 -0.000052623 -0.000204866 0.000029124 -0.000109961 -0.000006204 0.000019850 0.000009548 0.000004762 0.000029857 -0.000017419 0.000037294 -0.000005747 -0.000000198 0.000015209 -0.000012765 -0.000007079 -0.000001229 0.000031231 -0.000021098 0.000059148 -0.000065211 0.000017267 -0.000001944 0.000009734 0.000003655 -0.000010012 -0.000016554 0.000035389 -0.000009726 -0.000034400 0.000024419 0.000022206 -0.000027175 0.000001802 -0.000010495 -0.000024351 0.000036275 -0.000003273 0.000043528 -0.000001473 0.000040737 0.000017250 -0.000068120 0.000013474 -0.000015583 -0.000046969 0.000031328 0.000020591 -0.000025882 -0.000015554 0.000010475 0.000024237 -0.000016762 0.000000959 0.000009535 0.000012608 0.000002767 -0.000006190 -0.000011779 -0.000016549 0.000043286 -0.000014269 0.000025724 -0.000015808 0.000014397 0.000012030 0.000023030 0.000015992 -0.000002302 0.000039978 0.000026800 0.000060829 0.000048917 -0.000043870 0.000020680 -0.000003021 -0.000001095 -0.000004287 0.000013485 0.000025131 0.000021032 0.000040704 0.000013659 0.000002963 -0.000030497 -0.000011655 -0.000021240 -0.000017773 -0.000000737 -0.000005027 -0.000005342 -0.000004496 -0.000010127 0.000016916 0.000013747 0.000018748 0.000013141 -0.000000945 -0.000010530 0.000021114 0.000018443 0.000001079 0.000008714 -0.000010591 0.000014354 0.000008128 0.000006028 -0.000001953 -0.000010968 0.000002403 -0.000005206 0.000013500 -0.000009867 0.000027190 -0.000006173 -0.000017617 0.000011810 0.000008413 -0.000010660 -0.000017330 -0.000011827 0.000003566 0.000011118 -0.000021722 348.12809999999973 AuxInfo=1/0/N:23,21,20,15,17,6,7,12,4,5,10,11,18,19,22,13,9,3,8,14,16,1,2/E:(6,7)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3/rA:56BrOCCCCCC3CC3C3CCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;;s8;s8;s9;s2s9;;s9;s2s14;s12;s10s14;s11s14;s17;s15;s1s16;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s10;s11;s13;s13;s15;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000030574 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H33BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.12809999999973 0 1 AuxInfo=1/0/N:23,21,20,15,17,6,7,12,4,5,10,11,18,19,22,13,9,3,8,14,16,1,2/E:(6,7)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3/rA:56BrOCCCCCC3CC3C3CCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;;s8;s8;s9;s2s9;;s9;s2s14;s12;s10s14;s11s14;s17;s15;s1s16;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s10;s11;s13;s13;s15;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28017.inp" -scrdir="/scratch/" chk=000030574-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030574 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 79 16 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 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 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| 0.000553 0.000110 0.077636 0.023133 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.513722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.1375591254 297 679 297 87 87 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 56 56 56 1.00e+00 60 F C21H33BrO 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 0 0 0 348.12809999999973 AuxInfo=1/0/N:23,21,20,15,17,6,7,12,4,5,10,11,18,19,22,13,9,3,8,14,16,1,2/E:(6,7)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3/rA:56BrOCCCCCC3CC3C3CCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;;s8;s8;s9;s2s9;;s9;s2s14;s12;s10s14;s11s14;s17;s15;s1s16;s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s10;s11;s13;s13;s15;s15;s16;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1726274 0.0947997 0.0649737 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= 20706 NPrTT= 101592 LenC2= 16840 LenP2D= 50507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 297 RedAO= T EigKep= 6.48D-04 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 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= 282 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -906.910540144346 -907.055155199813 -0.144615055467 -907.388023847030 -0.332868647218 -907.387192960478 0.000830886552 -907.396545810393 -0.009352849915 -907.397329498251 -0.000783687859 -907.397370363218 -0.000040864967 -907.397376709660 -0.000006346441 -907.397377045112 -0.000000335453 -907.397377115784 -0.000000070671 -907.397377122115 -0.000000006331 -907.397377123379 -0.000000001265 -907.397377123425 -0.000000000046 -907.397377123 13 8.935856880369e+02 -5.817577273019e+03 2.158456648733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 287353 IEndB= 287353 NGot= 939524096 MDV= 939341890 LenX= 939341890 LenY= 939253240 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. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523235 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 170 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.54D+02 9.05D+00. AX will form 170 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 6.10D+01 1.46D+00. 168 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.36D-01 2.78D-02. 167 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.11D-05 4.50D-04. 74 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.14D-09 5.97D-06. 3 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.06D-13 3.19D-08. 1 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.58D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 751 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.492 37.632 244.835 -0.726 10.630 196.030 445.888 79.466 370.405 -15.275 33.102 374.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8451S Mon May 1 18:29:24 2017 -18.76154 -9.96590 -9.94834 -9.93334 -9.91855 -9.91752 -9.91246 -9.90897 -9.90888 -9.90805 -9.90711 -9.89443 -9.89308 -9.89261 -9.89217 -9.89194 -9.88639 -9.88612 -9.88401 -9.88052 -9.87751 -9.87580 -0.93463 -0.78919 -0.76091 -0.74753 -0.73254 -0.70740 -0.69789 -0.67972 -0.66576 -0.65261 -0.63825 -0.62909 -0.61975 -0.57156 -0.56383 -0.55772 -0.55432 -0.52313 -0.51141 -0.50863 -0.50188 -0.48062 -0.46380 -0.45235 -0.43012 -0.42996 -0.42200 -0.41023 -0.40393 -0.40242 -0.39687 -0.38183 -0.37704 -0.37549 -0.37510 -0.36888 -0.36629 -0.35213 -0.34971 -0.34799 -0.34432 -0.33531 -0.33179 -0.32243 -0.31570 -0.30959 -0.30314 -0.29701 -0.29613 -0.29445 -0.29346 -0.29055 -0.28635 -0.28026 -0.27577 -0.27452 -0.27305 -0.26601 -0.26181 -0.25721 -0.23436 -0.23208 -0.23019 -0.21796 -0.20564 -0.05876 -0.04361 -0.02956 0.04077 0.04721 0.05683 0.06698 0.07330 0.07827 0.08298 0.08565 0.09032 0.09166 0.09909 0.10298 0.10589 0.11158 0.11557 0.11725 0.12374 0.12896 0.13066 0.13325 0.13992 0.14197 0.14436 0.14942 0.15128 0.15531 0.15770 0.15860 0.16452 0.16742 0.16948 0.17383 0.17697 0.17841 0.18168 0.18574 0.18969 0.19044 0.19368 0.19845 0.20236 0.20785 0.21111 0.21381 0.21783 0.21948 0.22631 0.22804 0.23018 0.23482 0.24380 0.24909 0.25187 0.25695 0.26429 0.26904 0.27067 0.27219 0.27476 0.27761 0.28056 0.28549 0.29281 0.29779 0.30006 0.30743 0.30886 0.31049 0.31669 0.32822 0.33422 0.33831 0.34164 0.34836 0.34999 0.35877 0.36341 0.36775 0.37064 0.37472 0.38512 0.38808 0.39252 0.39933 0.40578 0.40791 0.41082 0.41633 0.42294 0.42420 0.42970 0.43935 0.44291 0.44683 0.45128 0.45484 0.46060 0.46595 0.47345 0.47855 0.47925 0.48795 0.49187 0.49553 0.50168 0.50574 0.51152 0.52314 0.52871 0.53828 0.54732 0.56578 0.57113 0.57888 0.60601 0.61176 0.62480 0.64065 0.64522 0.64971 0.67549 0.68429 0.74251 0.74639 0.77505 0.77778 0.78905 0.83264 0.86214 0.87607 0.89514 0.90399 0.91926 0.93022 0.93582 0.95041 0.95430 0.96286 0.96451 0.96763 0.98098 0.99327 1.00759 1.01509 1.01643 1.02339 1.03570 1.04692 1.06047 1.06868 1.07357 1.07501 1.08790 1.09218 1.10269 1.11398 1.12224 1.12715 1.13168 1.13980 1.14617 1.15451 1.16715 1.17545 1.17837 1.19527 1.20163 1.21490 1.22642 1.23455 1.24065 1.24381 1.28506 1.31224 1.32171 1.34995 1.35674 1.39234 1.42184 1.45331 1.48887 1.51668 1.53388 1.79541 6.57655 22.33808 22.47936 22.50254 22.53735 22.55514 22.57885 22.58092 22.59712 22.60705 22.61586 22.62849 22.64822 22.65806 22.66947 22.67526 22.67971 22.68589 22.69865 22.70314 22.75159 22.79454 41.56551 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 54 55 56 Br O 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 H H H H H H H -0.035636 -0.270755 -0.236038 -0.470110 -0.496055 -0.439316 -0.413278 0.553462 -0.028209 -0.422604 -0.469365 -0.421784 -0.320378 0.434797 -0.408803 -0.091108 -0.365104 -0.385146 -0.436519 -0.354602 -0.732639 -0.738617 -0.698140 0.223882 0.236680 0.208969 0.232483 0.223987 0.209111 0.217152 0.213478 0.215510 0.216494 0.196778 0.183288 0.232476 0.233012 0.193895 0.203513 0.205065 0.223036 0.221360 0.201233 0.191522 0.256778 0.234158 0.194181 0.194019 0.230830 0.219550 0.211904 0.292397 0.293020 0.215360 0.211147 0.209681 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 Br O C C C C C C C C C C C C C C C C C C C C C -0.035636 -0.270755 -0.012156 -0.024461 -0.039585 -0.013054 0.015710 0.553462 0.188284 -0.190128 -0.236353 -0.041718 0.077030 0.434797 0.019297 0.130252 0.027651 -0.128368 -0.202360 0.033597 -0.070355 -0.153200 -0.061952 0.00000 -1.15961414e+00 -1.10163971e+00 4.35076993e-01 3.10492185e+02 3.76319374e+01 2.44834710e+02 -7.25692820e-01 1.06299336e+01 1.96029868e+02 -29.8558 -22.8685 -7.2800 -6.5638 -0.0006 0.0002 0.0009 3.5994 12.4816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.1249 -22.0867 11.6370 22.7646 33.0417 35.0085 41.5122 60.9567 66.7466 69.8185 72.6738 99.2007 110.9295 115.5142 138.9893 144.4118 161.6984 192.3720 205.2503 224.6249 230.9119 245.7190 260.5714 264.1375 277.0145 300.3595 314.4906 375.6611 408.4826 426.4920 436.9303 492.4903 499.7626 527.5704 538.1813 544.8318 587.3369 604.2359 634.5351 655.1619 725.2120 750.5760 755.8651 768.7781 771.2069 782.1464 795.9112 809.1049 829.4436 841.5896 846.5784 860.5996 889.0542 889.1751 912.0355 914.2224 941.4848 948.4111 954.3514 964.9822 973.0190 981.8092 982.5972 984.8286 989.0099 1010.4462 1021.1492 1026.5233 1040.0297 1058.0593 1072.7448 1077.7012 1078.7450 1091.9719 1108.1070 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