Gaussian 09 GINC-KIMIK2066 CBGUSER 000043434 EM64L-G09RevD.01 11-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) GFInputnosymm 425.5978999999997 1 1 AuxInfo=1/0/N:23,24,27,9,10,11,8,13,26,15,22,16,6,14,7,19,25,12,18,20,21,17,1,2,5,4,3/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:59BrClOON4CCCCCCC3CCC3C3C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s5;s8;s3s7;s11;s4s13;s12;s15;s4;s17;s18;s1s3s16;s2s17;s18;s19;s19;s21;s22s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s19;s22;s23;s23;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23859.inp" -scrdir="/scratch/" chk=000043434.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 000043434 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 79 35 16 16 14 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 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 R59 R60 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 21 22 22 23 23 23 24 24 24 25 25 26 27 27 27 20 21 12 20 14 17 6 7 9 10 8 28 29 12 30 31 11 32 33 34 35 36 37 38 39 13 40 41 15 14 42 43 44 45 16 46 20 47 18 21 19 22 23 24 48 25 26 49 50 51 52 53 54 55 26 27 56 57 58 59 1.8954 1.7312 1.3589 1.3588 1.4204 1.3709 1.4817 1.5358 1.5356 1.5358 1.5237 1.0967 1.0952 1.4984 1.0967 1.0966 1.5318 1.0949 1.0946 1.0938 1.0948 1.0927 1.0933 1.0936 1.0947 1.5324 1.0966 1.0965 1.3755 1.524 1.0969 1.0961 1.096 1.0962 1.4153 1.0806 1.3755 1.081 1.3949 1.395 1.4934 1.3949 1.5396 1.5397 1.0948 1.3949 1.3948 1.0865 1.0954 1.0954 1.0953 1.0955 1.0957 1.0953 1.3949 1.495 1.0869 1.095 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 12 14 6 6 6 7 7 9 5 5 5 8 8 28 5 5 5 12 12 30 6 6 6 11 11 32 5 5 5 34 34 35 5 5 5 37 37 38 8 8 8 13 13 40 3 3 7 11 11 11 14 14 42 4 4 4 13 13 44 12 12 16 15 15 20 4 4 18 17 17 19 18 18 18 23 23 24 1 1 3 2 2 17 18 18 26 19 19 19 50 50 51 19 19 19 53 53 54 21 21 26 22 22 25 25 25 25 57 57 58 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 20 17 7 9 10 9 10 10 8 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 7 15 15 14 42 43 42 43 43 13 44 45 44 45 45 16 46 46 20 47 47 18 21 21 19 22 22 23 24 48 24 48 48 3 16 16 17 25 25 26 49 49 50 51 52 51 52 52 53 54 55 54 55 55 26 27 27 25 56 56 57 58 59 58 59 59 106.6251 116.8398 110.8844 110.8757 110.8865 108.0222 108.0179 108.0323 110.704 108.3523 109.3059 110.6915 109.1019 108.6465 112.6753 107.7867 107.1945 110.0194 110.7286 108.2753 113.4646 111.242 110.7613 107.2204 106.4748 107.3592 108.3973 108.1062 110.0402 110.1361 111.5151 108.5874 109.4348 109.2635 108.5227 109.9266 111.1124 108.5442 111.1377 109.6249 109.0173 109.7583 110.0119 107.2039 116.2613 110.5686 133.1701 112.231 108.8169 109.8799 108.8556 109.3272 107.6138 109.9521 110.3932 109.9278 109.7252 108.9597 107.8423 106.1137 126.4489 127.4373 106.1365 127.1108 126.7527 119.3438 120.6658 119.9904 120.8633 120.0077 119.129 112.4041 112.4126 110.5983 109.8996 105.9637 105.1206 124.3131 125.1309 110.5561 119.7796 120.2226 119.9978 120.0015 121.3619 118.6366 110.9106 110.4723 112.0276 107.8342 107.8219 107.6065 110.5091 110.7814 112.0658 107.8378 107.6219 107.8599 120.004 121.8168 118.1791 119.9987 118.9602 121.0411 110.5937 110.6002 111.868 109.5354 107.0584 107.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 17 17 17 14 14 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 6 6 6 32 32 32 33 33 33 8 8 8 40 40 40 41 41 41 3 3 7 7 11 11 11 42 42 42 43 43 43 12 12 46 46 15 15 47 47 4 4 21 21 4 4 18 18 17 17 17 22 22 22 17 17 19 19 18 18 18 24 24 24 48 48 48 18 18 18 23 23 23 48 48 48 2 2 17 17 18 18 49 49 21 21 27 27 21 21 21 26 26 26 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 25 12 12 20 20 14 14 14 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 7 15 1 16 13 44 45 18 21 8 28 29 8 28 29 8 28 29 12 30 31 12 30 31 12 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 32 33 11 32 33 11 32 33 3 15 3 15 3 15 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 16 46 16 46 4 44 45 4 44 45 4 44 45 20 47 20 47 1 3 1 3 19 22 19 22 2 25 2 25 23 24 48 23 24 48 26 49 26 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 26 27 26 27 25 56 25 56 22 56 22 56 57 58 59 57 58 59 179.9782 -0.0034 -179.991 0.0098 -179.7975 -58.5974 60.2505 90.0047 -90.0565 177.3975 55.8403 -62.3982 57.4027 -64.1544 177.6071 -62.6061 175.8368 57.5983 61.7009 -176.72 -60.3603 -176.6164 -55.0373 61.3224 -59.9923 61.5868 177.9465 50.5907 169.9606 -71.5995 -71.0973 48.2725 166.7124 172.2879 -68.3422 50.0977 -45.0487 75.3593 -166.451 76.6433 -162.9488 -44.759 -166.7392 -46.3312 71.8585 179.59 58.5928 -60.728 -60.2407 178.7621 59.4412 59.2639 -61.7333 178.9458 -89.9721 90.0043 149.7243 -30.2994 30.072 -149.9516 176.8771 -61.6127 55.4549 -59.89 61.6203 178.6879 54.7805 176.2908 -66.6417 -178.6463 -58.1073 59.484 59.9215 -179.5395 -61.9483 -57.8078 62.7312 -179.6775 -0.004 -179.9363 -179.9814 0.0863 60.8174 -60.7822 -178.6444 -59.6993 178.7011 60.8389 -176.9981 61.4022 -56.46 0.0097 -179.9919 179.9411 -0.0605 179.9886 -0.0123 -0.0098 179.9893 -0.0899 179.9427 179.971 0.0035 0.0027 -179.9511 179.941 -0.0128 -117.6563 117.7141 0.5561 62.3114 -62.3182 -179.4762 0.0002 179.9888 -179.9678 0.0208 55.0082 174.5198 -65.5238 -178.9893 -59.4777 60.4787 -65.9044 53.6072 173.5636 -174.7974 -55.3406 65.1762 59.2049 178.6617 -60.8215 -54.4229 65.0339 -174.4493 -179.9353 0.0473 0.0183 -179.9992 0.0053 179.9977 -179.9836 0.0088 -0.0146 179.9932 -179.9977 0.01 -60.8215 60.7024 179.9381 119.1614 -119.3148 -0.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 354 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 59 59 59 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= 26335 NPrTT= 129425 LenC2= 20734 LenP2D= 61151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 343 RedAO= T EigKep= 3.56D-04 NBF= 343 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00193 0.00233 0.00243 0.00251 0.00291 0.00332 0.00361 0.00400 0.00426 0.00475 0.00608 0.00832 0.00864 0.01537 0.01560 0.01666 0.01878 0.02078 0.02149 0.02154 0.02157 0.02160 0.02165 0.02197 0.02209 0.02367 0.02574 0.02983 0.03522 0.03604 0.03693 0.03826 0.03888 0.04094 0.04186 0.04736 0.04813 0.04853 0.04899 0.04950 0.05107 0.05276 0.05374 0.05405 0.05471 0.05498 0.05585 0.05667 0.05688 0.05739 0.05772 0.05793 0.05848 0.05889 0.06099 0.07222 0.07246 0.07974 0.08210 0.08274 0.08889 0.09515 0.11179 0.11753 0.12079 0.12189 0.12465 0.12616 0.13635 0.14552 0.15388 0.15684 0.15734 0.15826 0.15937 0.15990 0.15998 0.16000 0.16000 0.16002 0.16004 0.16008 0.16011 0.16018 0.16027 0.16057 0.16105 0.16144 0.16200 0.16293 0.16379 0.17496 0.18364 0.18530 0.21818 0.21964 0.22132 0.22285 0.22487 0.22818 0.22898 0.23937 0.24526 0.24704 0.24820 0.24968 0.25032 0.25219 0.26020 0.26545 0.27961 0.28504 0.28769 0.28808 0.29178 0.29276 0.29508 0.30049 0.30204 0.30370 0.31390 0.32990 0.33323 0.33880 0.34020 0.34054 0.34057 0.34068 0.34084 0.34085 0.34112 0.34116 0.34152 0.34168 0.34172 0.34186 0.34204 0.34207 0.34215 0.34223 0.34234 0.34245 0.34252 0.34269 0.34293 0.34350 0.34383 0.34419 0.34472 0.34612 0.34812 0.35174 0.35224 0.35528 0.35879 0.35943 0.38245 0.40256 0.41944 0.42438 0.42987 0.44543 0.46407 0.46439 0.46843 0.48004 0.48708 0.50446 0.51538 0.52747 RFO step: Lambda=-9.21023116D-09. 1 2 3 0.00246196 0.00000235 0.00000000 0.00000090 0.00000001 0.00000001 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 R58 R59 R60 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 A110 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 3.58006 3.46546 2.69318 2.65460 2.81058 2.67759 2.93775 2.99381 2.88073 2.87572 2.90270 2.08881 2.08329 2.79540 2.08325 2.08614 2.93152 2.09110 2.09109 2.08050 2.08098 2.07615 2.07755 2.07702 2.08162 2.92012 2.09595 2.09081 2.62657 2.89457 2.09153 2.09460 2.09794 2.08912 2.72726 2.05850 2.62063 2.05364 2.68552 2.67912 2.89169 2.67792 2.93252 2.93409 2.09054 2.66983 2.66166 2.07048 2.08879 2.08982 2.08922 2.08991 2.08780 2.08928 2.68360 2.86211 2.07023 2.08877 2.08856 2.08290 1.85145 2.01927 1.89647 1.92973 1.94023 1.86794 1.91355 1.91440 2.02246 1.84180 1.84988 1.92642 1.93414 1.88169 2.01668 1.84023 1.82991 1.91898 1.94711 1.90461 1.90898 1.93782 1.94721 1.90374 1.88389 1.88090 1.90428 1.90430 1.91386 1.91767 1.91397 1.90970 1.90548 1.90744 1.90073 1.92233 1.91470 1.91297 1.95216 1.91914 1.91670 1.91616 1.88634 1.87132 2.03827 1.90194 2.33896 1.96168 1.91513 1.92822 1.88027 1.89742 1.87865 1.86055 1.89679 1.91745 1.95476 1.93071 1.90287 1.88254 2.20599 2.19443 1.85720 2.22318 2.20273 2.09242 2.09451 2.09465 2.11520 2.04935 2.11849 1.94874 1.93637 1.87308 1.93576 1.88896 1.87776 2.03901 2.31255 1.93162 2.06139 2.07407 2.14760 2.12406 2.08053 2.07859 1.94582 1.92772 1.94328 1.88973 1.87819 1.87652 1.92831 1.94085 1.94072 1.89244 1.87881 1.88055 2.02654 2.13806 2.11857 2.12414 2.09194 2.06709 1.94313 1.94454 1.93194 1.86178 1.88967 1.89013 -3.06602 -0.00717 -3.13924 0.00530 2.74031 -1.43292 0.64769 1.78936 -1.41301 -3.11371 1.03249 -0.96064 1.12433 -1.01266 -3.00579 -1.00639 3.13982 1.14668 1.15971 -3.00077 -0.99117 -3.03926 -0.91655 1.09305 -0.96399 1.15872 -3.11487 0.99657 3.09187 -1.09997 -1.06609 1.02921 3.12055 -3.14081 -1.04551 1.04583 -0.96087 1.14273 -3.05113 1.13636 -3.04323 -0.95390 -3.10046 -0.99686 1.09247 -3.04410 1.13732 -0.96111 -0.95251 -3.05428 1.13048 1.13077 -0.97100 -3.06944 -1.44991 1.80057 2.75341 -0.27930 0.63784 -2.39486 3.13509 -1.01437 1.04078 -1.02563 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-0.00012 -0.00009 0.00005 -0.00002 0.00011 0.00004 -0.00012 -0.00012 -0.00005 -0.00006 0.00028 -0.00013 0.00030 -0.00011 0.00008 0.00006 0.00006 0.00004 -0.00238 -0.00238 -0.00223 -0.00196 -0.00196 -0.00180 0.00011 0.00015 -0.00030 -0.00026 -0.00038 -0.00042 -0.00051 -0.00048 -0.00052 -0.00061 -0.00054 -0.00059 -0.00067 -0.00018 -0.00014 -0.00020 -0.00034 -0.00030 -0.00035 -0.00030 -0.00026 -0.00032 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00004 -0.00008 -0.00008 -0.00003 -0.00003 -0.00001 -0.00001 0.00031 0.00032 0.00030 0.00029 0.00029 0.00028 3.58007 3.46537 2.69307 2.65465 2.81055 2.67766 2.93779 2.99375 2.88073 2.87572 2.90269 2.08881 2.08329 2.79541 2.08324 2.08615 2.93152 2.09110 2.09108 2.08051 2.08099 2.07616 2.07754 2.07703 2.08161 2.92010 2.09596 2.09081 2.62658 2.89455 2.09154 2.09460 2.09796 2.08912 2.72728 2.05850 2.62061 2.05363 2.68550 2.67911 2.89167 2.67792 2.93247 2.93415 2.09054 2.66982 2.66167 2.07047 2.08878 2.08982 2.08922 2.08991 2.08780 2.08928 2.68360 2.86211 2.07022 2.08877 2.08857 2.08290 1.85145 2.01912 1.89647 1.92969 1.94021 1.86800 1.91358 1.91436 2.02249 1.84178 1.84982 1.92647 1.93407 1.88175 2.01668 1.84030 1.82990 1.91883 1.94726 1.90457 1.90891 1.93782 1.94724 1.90366 1.88401 1.88089 1.90432 1.90434 1.91382 1.91767 1.91395 1.90969 1.90548 1.90742 1.90073 1.92231 1.91475 1.91295 1.95219 1.91909 1.91678 1.91610 1.88636 1.87129 2.03850 1.90197 2.33866 1.96168 1.91514 1.92820 1.88031 1.89741 1.87864 1.86050 1.89688 1.91746 1.95475 1.93069 1.90286 1.88251 2.20596 2.19449 1.85721 2.22320 2.20271 2.09248 2.09439 2.09471 2.11518 2.04932 2.11854 1.94898 1.93616 1.87310 1.93574 1.88897 1.87771 2.03899 2.31259 1.93161 2.06137 2.07412 2.14757 2.12405 2.08055 2.07858 1.94586 1.92765 1.94339 1.88972 1.87822 1.87643 1.92836 1.94083 1.94062 1.89246 1.87884 1.88057 2.02653 2.13806 2.11857 2.12416 2.09192 2.06709 1.94313 1.94455 1.93195 1.86178 1.88967 1.89011 -3.06585 -0.00729 -3.13909 0.00545 2.74150 -1.43172 0.64894 1.78893 -1.41345 -3.11345 1.03267 -0.96049 1.12453 -1.01253 -3.00569 -1.00610 3.14003 1.14686 1.16044 -3.00018 -0.99061 -3.03854 -0.91597 1.09359 -0.96326 1.15930 -3.11431 0.99698 3.09231 -1.09954 -1.06570 1.02964 3.12097 -3.14047 -1.04514 1.04619 -0.96039 1.14318 -3.05071 1.13685 -3.04276 -0.95347 -3.09990 -0.99632 1.09297 -3.04510 1.13645 -0.96199 -0.95347 -3.05510 1.12964 1.12987 -0.97176 -3.07021 -1.44889 1.80193 2.75446 -0.27790 0.63896 -2.39340 3.13538 -1.01417 1.04097 -1.02543 1.10821 -3.11984 1.01365 -3.13590 -1.08076 -2.97562 -0.88379 1.18486 1.17222 -3.01914 -0.95049 -0.86348 1.22835 -2.98619 0.00641 -3.11308 3.04493 -0.07456 1.01035 -1.06217 3.09434 -1.10158 3.10908 0.98241 -3.13267 1.07799 -1.04868 -0.00300 -3.13271 3.11668 -0.01303 -3.13965 -0.00161 -0.00975 3.12828 -0.04218 3.08076 -3.12297 -0.00003 0.03980 -3.08435 3.12052 -0.00363 -2.10610 2.00808 -0.03862 1.05489 -1.11412 3.12237 0.00569 -3.13922 3.12859 -0.01632 0.98523 3.08703 -1.11269 -3.12871 -1.02691 1.05656 -1.07276 1.02904 3.11250 -3.09408 -0.99168 1.10395 1.01258 3.11499 -1.07257 -1.05021 1.05220 -3.13537 -3.12248 0.01175 0.00155 3.13578 -0.00801 3.13884 3.13690 0.00056 0.00418 3.14060 -3.13014 0.00628 -1.04520 1.03082 3.13515 2.08865 -2.11851 -0.01418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.008930 0.002463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.882991e-08 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 R58 R59 R60 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 21 22 22 23 23 23 24 24 24 25 25 26 27 27 27 20 21 12 20 14 17 6 7 9 10 8 28 29 12 30 31 11 32 33 34 35 36 37 38 39 13 40 41 15 14 42 43 44 45 16 46 20 47 18 21 19 22 23 24 48 25 26 49 50 51 52 53 54 55 26 27 56 57 58 59 1.8945 1.8338 1.4252 1.4048 1.4873 1.4169 1.5546 1.5843 1.5244 1.5218 1.536 1.1053 1.1024 1.4793 1.1024 1.1039 1.5513 1.1066 1.1066 1.101 1.1012 1.0987 1.0994 1.0991 1.1015 1.5453 1.1091 1.1064 1.3899 1.5317 1.1068 1.1084 1.1102 1.1055 1.4432 1.0893 1.3868 1.0867 1.4211 1.4177 1.5302 1.4171 1.5518 1.5527 1.1063 1.4128 1.4085 1.0956 1.1053 1.1059 1.1056 1.1059 1.1048 1.1056 1.4201 1.5146 1.0955 1.1053 1.1052 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 12 14 6 6 6 7 7 9 5 5 5 8 8 28 5 5 5 12 12 30 6 6 6 11 11 32 5 5 5 34 34 35 5 5 5 37 37 38 8 8 8 13 13 40 3 3 7 11 11 11 14 14 42 4 4 4 13 13 44 12 12 16 15 15 20 4 4 18 17 17 19 18 18 18 23 23 24 1 1 3 2 2 17 18 18 26 19 19 19 50 50 51 19 19 19 53 53 54 21 21 26 22 22 25 25 25 25 57 57 58 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 20 17 7 9 10 9 10 10 8 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 7 15 15 14 42 43 42 43 43 13 44 45 44 45 45 16 46 46 20 47 47 18 21 21 19 22 22 23 24 48 24 48 48 3 16 16 17 25 25 26 49 49 50 51 52 51 52 52 53 54 55 54 55 55 26 27 27 25 56 56 57 58 59 58 59 59 106.0805 115.6954 108.6596 110.5653 111.1668 107.0248 109.6385 109.6869 115.8782 105.5274 105.9905 110.3757 110.818 107.8127 115.5475 105.4376 104.8461 109.9495 111.5613 109.1263 109.3764 111.0289 111.5669 109.0761 107.9389 107.7674 109.1072 109.1086 109.6558 109.8746 109.6622 109.4177 109.1758 109.2885 108.9038 110.1412 109.7041 109.6053 111.8505 109.9585 109.8186 109.7878 108.0795 107.2187 116.7841 108.9729 134.0124 112.3957 109.729 110.479 107.7318 108.7144 107.6389 106.6019 108.6783 109.8616 111.9995 110.6214 109.0264 107.8613 126.3939 125.7315 106.4098 127.3789 126.2074 119.8868 120.0067 120.0147 121.1921 117.4192 121.3803 111.6544 110.9458 107.3199 110.911 108.2297 107.5875 116.8268 132.4991 110.6738 118.1088 118.8352 123.0486 121.6995 119.2057 119.0946 111.4876 110.4504 111.342 108.2736 107.6125 107.5168 110.4839 111.2025 111.1952 108.4291 107.6476 107.7478 116.1121 122.5016 121.385 121.7045 119.8591 118.4358 111.3334 111.4137 110.6921 106.6724 108.2698 108.2963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 12 12 17 17 17 14 14 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 6 6 6 32 32 32 33 33 33 8 8 8 40 40 40 41 41 41 3 3 7 7 11 11 11 42 42 42 43 43 43 12 12 46 46 15 15 47 47 4 4 21 21 4 4 18 18 17 17 17 22 22 22 17 17 19 19 18 18 18 24 24 24 48 48 48 18 18 18 23 23 23 48 48 48 2 2 17 17 18 18 49 49 21 21 27 27 21 21 21 26 26 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 12 12 20 20 14 14 14 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 7 15 1 16 13 44 45 18 21 8 28 29 8 28 29 8 28 29 12 30 31 12 30 31 12 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 32 33 11 32 33 11 32 33 3 15 3 15 3 15 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 16 46 16 46 4 44 45 4 44 45 4 44 45 20 47 20 47 1 3 1 3 19 22 19 22 2 25 2 25 23 24 48 23 24 48 26 49 26 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 26 27 26 27 25 56 25 56 22 56 22 56 57 58 59 57 58 -175.67 -0.4106 -179.865 0.3035 157.0081 -82.1001 37.11 102.5226 -80.9595 -178.4024 59.1575 -55.0405 64.4192 -58.0209 -172.2189 -57.6617 179.8982 65.7002 66.4463 -171.9313 -56.7898 -174.1368 -52.5144 62.6271 -55.2327 66.3897 -178.4688 57.0993 177.151 -63.0239 -61.0823 58.9694 178.7946 -179.9551 -59.9034 59.9218 -55.0538 65.4735 -174.8167 65.1087 -174.364 -54.6542 -177.6433 -57.116 62.5938 -174.4138 65.1637 -55.0676 -54.5746 -174.9971 64.7716 64.7881 -55.6344 -175.8657 -83.0735 103.1651 157.7587 -16.0026 36.5457 -137.2156 179.6274 -58.1189 59.6326 -58.7645 63.4892 -178.7593 58.065 -179.6813 -61.9298 -170.4407 -50.5906 67.9358 67.2081 -172.9418 -54.4154 -49.4322 70.4179 -171.0557 0.3648 -178.365 174.4768 -4.253 57.8902 -60.8531 177.2962 -63.1129 178.1437 56.293 -179.4856 61.771 -60.0797 -0.1743 -179.4898 178.5662 -0.7492 -179.8815 -0.0853 -0.5557 179.2405 -2.4325 176.5222 -178.9501 0.0045 2.2759 -176.7237 178.7893 -0.2102 -120.5342 115.1909 -2.0851 60.5527 -63.7222 179.0018 0.3196 -179.8724 179.2722 -0.9198 56.4709 176.8976 -63.7235 -179.2346 -58.8079 60.571 -61.4337 58.993 178.3719 -177.2674 -56.8108 63.2627 58.0361 178.4927 -61.4338 -60.1553 60.3014 -179.6251 -178.9056 0.6738 0.0871 179.6665 -0.4563 179.8447 179.7355 0.0365 0.2413 179.9445 -179.3432 0.36 -59.9036 59.0438 179.6137 119.654 -121.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 425.5978999999997 AuxInfo=1/0/N:23,24,27,9,10,11,8,13,26,15,22,16,6,14,7,19,25,12,18,20,21,17,1,2,5,4,3/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:59BrClOON4CCCCCCC3CCC3C3C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s5;s8;s3s7;s11;s4s13;s12;s15;s4;s17;s18;s1s3s16;s2s17;s18;s19;s19;s21;s22s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s19;s22;s23;s23;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087270 0.0531325 0.0439249 -10.11423 -10.10091 -10.09757 -10.09542 -10.08957 -10.04562 -10.03568 -10.03039 -10.02372 -10.02123 -10.01095 -10.00117 -9.98962 -9.97434 -9.96790 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -17.7938 6.2770 1.2471 18.9096 -61.3850 -141.7340 -170.1963 -36.8018 -0.2726 -3.2384 63.0534 -17.2955 -45.7579 -36.8018 -0.2726 -3.2384 -326.6566 59.6841 -2.1216 -115.9217 90.0932 29.8291 -35.0057 38.1532 -1.3060 35.1517 -16745.4452 -4449.0266 -780.8482 -1304.3303 -405.3121 -792.4203 -32.0210 40.2410 -9.8815 -3703.8421 -3567.2682 -937.8568 -145.1251 18.7891 -228.8766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.5978999999997 AuxInfo=1/0/N:23,24,27,9,10,11,8,13,26,15,22,16,6,14,7,19,25,12,18,20,21,17,1,2,5,4,3/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:59BrClOON4CCCCCCC3CCC3C3C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s5;s8;s3s7;s11;s4s13;s12;s15;s4;s17;s18;s1s3s16;s2s17;s18;s19;s19;s21;s22s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s19;s22;s23;s23;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2026015 0.0500053 0.0420991 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= 323 323 323 324 324 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26335 NPrTT= 129425 LenC2= 20316 LenP2D= 59455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 343 RedAO= T EigKep= 4.02D-04 NBF= 343 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 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= 325 325 325 325 325 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1533.78969832923 -1533.48525994144 0.304438387799 -1534.09669660202 -0.611436660580 -1534.27750384514 -0.180807243123 -1534.34195277086 -0.064448925727 -1534.36072650974 -0.018773738875 -1534.36171985791 -0.000993348169 -1534.36182721693 -0.000107359025 -1534.36186542963 -0.000038212695 -1534.36186704611 -0.000001616485 -1534.36186739624 -0.000000350125 -1534.36186746328 -0.000000067043 -1534.36186747990 -0.000000016620 -1534.36186748140 -0.000000001499 -1534.36186748162 -0.000000000218 -1534.36186748159 0.000000000028 -1534.36186748 16 1.520490354745e+03 -8.718167856551e+03 3.086634444050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 375731 IEndB= 375731 NGot= 402653184 MDV= 402412086 LenX= 402412086 LenY= 402293996 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. -7.00060613e+00 2.46957677e+00 4.90657163e-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 57 58 59 35 17 8 8 7 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 1 1 1 1 1 1 0.006913007 0.000574838 -0.006880323 -0.000533206 0.040551830 -0.001656067 0.031988614 -0.019727703 -0.025915498 -0.023298052 0.012331207 -0.028768881 -0.021799556 0.025109863 0.006453655 0.024805330 -0.005390765 0.007234839 -0.011015055 -0.016869479 0.000167485 0.009575511 0.000333743 0.001062413 -0.006270234 -0.003820825 0.000638613 0.002620190 0.003476672 -0.002023948 -0.004094264 -0.002444097 -0.002661767 -0.006626534 0.051928547 -0.008646854 0.000552638 -0.004208582 -0.008789819 -0.005934896 0.011654527 0.024086802 -0.008060268 0.012048764 0.003323948 -0.010189408 -0.009000330 0.012326787 0.010489998 -0.006072393 0.002519913 -0.006482175 -0.012864366 0.001365030 -0.018380398 -0.012816922 0.001848407 -0.008969104 -0.034076727 0.017112056 0.001870303 -0.025296011 0.000890394 0.008717379 -0.004433341 -0.001557172 0.000658777 0.000603446 0.002252052 0.001136372 0.001087600 -0.003356332 0.022386259 0.003334902 -0.002886641 -0.004921349 -0.012182072 0.001174968 0.006620182 0.002687919 -0.000822390 0.000515814 -0.002056768 -0.004658655 -0.003883355 -0.004469751 -0.000161610 -0.001550625 0.003205945 0.001145145 0.002786374 -0.001079309 -0.003926926 -0.003552218 0.002252944 0.006535145 0.001394434 0.006055784 -0.003423527 0.002813782 0.000809556 -0.003738391 -0.003855489 0.001579844 -0.001678847 0.003088038 0.000848175 -0.000045948 -0.001803938 -0.002725768 0.001245912 0.002323876 0.001420066 0.001401459 -0.004074522 -0.000129702 0.000078490 -0.000262850 -0.007267553 0.004282149 0.005230411 -0.002419857 -0.004740776 0.002257942 0.006124295 -0.002991041 0.000016150 0.001723695 0.007498212 -0.000515189 -0.008724546 0.006344991 0.006443120 0.004472928 0.004793673 -0.004321188 0.002385361 0.001960808 -0.001399949 -0.003209074 0.001505860 -0.002122965 0.008966216 -0.000576081 -0.003043850 -0.005794239 0.000376759 0.001876831 0.003118148 0.006202469 -0.006114406 -0.003631569 0.000388486 0.004731996 -0.004210268 0.000142913 -0.006081674 -0.003512285 0.001160381 0.000628139 0.002592279 -0.005758915 0.004741576 -0.004472182 -0.000434157 0.006292271 0.000647857 -0.000473770 0.001714795 0.007591506 -0.003123436 0.002169054 0.007862249 0.002112944 0.001797552 -0.004474224 0.000064616 0.051928547 0.009892807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1534.39417828808 -1534.39419166776 -0.000013379673 -1534.39419092501 0.000000742742 -1534.39419184667 -0.000000921658 -1534.39419185577 -0.000000009097 -1534.39419185850 -0.000000002727 -1534.39419185864 -0.000000000144 -1534.39419185868 -0.000000000040 -1534.39419186 8 1.518745499982e+03 -8.612041590709e+03 3.035109078085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 375731 IEndB= 375731 NGot= 402653184 MDV= 402412086 LenX= 402412086 LenY= 402293996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V -100.764283 -18.968953 -18.848068 -14.271843 -10.126173 -10.114598 -10.102318 -10.092849 -10.090021 -10.087638 -10.052740 -10.042068 -10.031555 -10.028472 -10.025982 -10.021768 -10.001652 -9.988319 -9.985974 -9.977552 -9.969892 -9.967028 -9.965850 -9.948571 -9.943419 -9.942784 -9.243171 -7.068743 -7.055493 -7.054836 -1.158325 -1.069942 -1.023736 -0.897492 -0.877593 -0.866434 -0.860353 -0.851047 -0.827426 -0.825269 -0.807568 -0.787826 -0.778483 -0.757812 -0.742665 -0.722884 -0.703943 -0.683938 -0.679078 -0.672933 -0.665990 -0.643499 -0.630732 -0.619234 -0.617492 -0.612077 -0.605817 -0.593859 -0.581682 -0.563253 -0.557371 -0.544678 -0.536953 -0.535137 -0.524955 -0.517809 -0.515978 -0.511113 -0.505861 -0.503037 -0.500179 -0.493849 -0.489003 -0.488436 -0.486221 -0.474006 -0.460751 -0.453191 -0.449634 -0.449019 -0.442563 -0.440317 -0.430176 -0.425918 -0.419307 -0.408572 -0.402776 -0.401928 -0.396914 -0.395986 -0.389728 -0.387284 -0.384075 -0.377536 -0.376257 -0.364576 -0.360206 -0.355671 -0.343108 -0.340193 -0.329952 -0.326170 -0.295482 -0.274123 -0.271543 -0.190190 -0.156738 -0.124718 -0.102497 -0.101031 -0.096941 -0.082708 -0.080558 -0.075329 -0.071112 -0.068114 -0.063102 -0.050772 -0.044101 -0.033154 -0.029916 -0.026939 -0.022059 -0.018738 -0.015129 -0.004396 -0.001083 0.006062 0.009528 0.014205 0.021967 0.025448 0.029121 0.030113 0.033797 0.037311 0.046134 0.046681 0.053014 0.055536 0.059062 0.062725 0.064961 0.069722 0.073857 0.075615 0.081132 0.082376 0.088127 0.095664 0.096742 0.100003 0.103716 0.106361 0.110416 0.112357 0.118617 0.122265 0.123674 0.126327 0.129373 0.134820 0.135754 0.140590 0.144910 0.149500 0.154504 0.156195 0.159057 0.164242 0.165840 0.171102 0.171602 0.185397 0.191366 0.192356 0.194529 0.197066 0.205216 0.206923 0.212175 0.214929 0.219021 0.221010 0.226982 0.227817 0.232064 0.236595 0.237393 0.246351 0.255119 0.260267 0.264618 0.268551 0.269999 0.273579 0.282035 0.284490 0.300212 0.301494 0.303288 0.305767 0.313979 0.316815 0.318763 0.323936 0.329952 0.333821 0.341048 0.342784 0.347681 0.349884 0.353258 0.361187 0.364541 0.366904 0.368918 0.374824 0.379080 0.383388 0.393509 0.401084 0.408280 0.417449 0.419553 0.432372 0.438765 0.447266 0.458669 0.474787 0.489343 0.501267 0.505287 0.513351 0.526352 0.536781 0.559631 0.570730 0.571247 0.596687 0.602311 0.615039 0.639771 0.650676 0.659298 0.671960 0.677755 0.688370 0.698511 0.706090 0.724929 0.733654 0.741208 0.760185 0.768552 0.772885 0.789208 0.804631 0.816439 0.826753 0.834386 0.844673 0.849198 0.861502 0.876683 0.880844 0.889619 0.896104 0.899654 0.908660 0.914750 0.925015 0.944848 0.945585 0.959913 0.971474 0.987349 1.001485 1.004963 1.013780 1.019456 1.028488 1.039710 1.043846 1.046257 1.054157 1.058262 1.065313 1.073029 1.083706 1.089455 1.098335 1.106145 1.121898 1.132229 1.132745 1.152658 1.171357 1.174932 1.191285 1.200303 1.206705 1.221017 1.240929 1.249145 1.289595 1.310957 1.371334 1.392040 1.452171 1.598928 1.721111 5.832162 5.858377 5.904220 7.980172 8.791589 22.231288 22.245816 22.281034 22.354959 22.404941 22.428902 22.431577 22.458239 22.493061 22.496175 22.507130 22.517504 22.530217 22.554128 22.570874 22.578283 22.583807 22.589266 22.622205 22.623511 22.649367 22.741572 31.311692 41.377257 41.506163 217.698407 137.016897 29.115362 29.116939 22.049869 15.957850 15.956631 15.955485 15.955784 15.955803 15.956990 15.954820 15.955071 15.957037 15.955182 15.958952 15.954405 15.957795 15.956991 15.955416 15.954310 15.958693 15.954456 15.954152 15.955797 15.957066 15.957063 21.398352 20.479568 20.497237 20.497720 2.471644 1.776714 2.486113 0.976515 1.734534 1.884709 1.459635 1.359067 1.427068 2.115220 1.454981 1.660704 1.589359 1.581096 1.524588 1.859059 1.632747 1.650948 1.541405 1.349156 1.417229 1.532261 1.347711 1.243458 1.345763 1.471373 1.302036 1.498625 1.173098 1.512932 1.074600 1.127336 1.378103 1.415108 1.402282 1.185957 1.255311 1.269189 1.187853 1.248455 1.307331 1.256382 1.181330 1.339818 1.411883 1.351437 2.050284 1.329814 1.454838 1.317170 1.133226 1.158936 1.205486 1.118049 1.318169 1.234273 1.264198 0.981295 1.011578 1.352754 1.101150 1.539190 1.363033 1.350831 0.779932 1.815049 1.277958 1.528068 1.368466 1.531797 1.206385 2.309140 2.237276 1.655346 1.399244 1.870156 1.677802 1.656227 1.569857 1.648505 1.573036 1.433561 2.677654 1.657779 1.743604 1.744284 1.441742 0.854765 0.929178 1.015975 0.920708 0.903646 0.958830 1.380039 1.766402 1.061635 1.277461 1.341469 1.468606 1.149573 1.265754 1.452099 1.476728 1.313377 1.237873 1.235003 1.274757 1.254393 1.205537 1.240110 1.180453 1.225211 1.375363 1.668041 1.263713 1.236122 1.215032 1.662280 1.297150 1.176161 1.172917 1.369538 1.360264 1.277039 1.405816 1.247306 1.210338 1.515656 0.961109 1.236601 1.298085 1.308591 1.437223 1.246338 1.390921 1.360687 1.474585 1.651093 1.283978 1.480140 1.367464 1.803408 1.407390 1.392168 1.437732 1.449505 1.443805 1.415793 1.596652 1.573863 1.367885 1.475237 1.494853 1.486055 1.649833 1.570456 1.594116 1.606386 1.499447 1.589201 1.795463 1.565414 1.432114 1.750491 1.532997 1.391458 1.466636 1.803397 1.664573 1.547209 1.847837 1.718828 1.854967 2.073379 2.030673 1.723465 2.255076 2.086827 1.940305 2.062680 2.244330 2.223168 1.951239 1.689032 1.737195 1.957830 1.711254 1.847833 2.064823 2.013081 1.979159 1.990985 2.030728 2.022546 1.884167 1.720229 1.985853 2.144194 1.873763 2.493976 2.316789 2.397795 1.931196 2.276396 2.179534 2.536619 2.433543 3.122650 1.813973 2.355051 2.442765 2.315503 2.765482 2.550666 2.532214 2.774276 2.338521 2.500487 2.660359 2.465339 2.503679 2.645839 2.779136 2.805847 2.872608 2.862228 2.948063 2.782274 2.978619 2.969661 2.903810 3.028051 2.958400 2.960880 2.898466 2.859123 3.000341 3.019730 2.871982 2.883741 3.012981 2.922079 2.949645 2.707411 2.902112 2.746861 2.799370 2.678334 2.659324 2.576110 2.822518 2.790863 2.732930 2.870516 2.819090 2.657827 2.715665 2.648606 2.665584 2.703049 2.816868 2.698576 2.784228 2.773570 2.881747 3.146708 3.120562 2.612612 2.786755 2.638786 2.827385 2.984128 2.924724 2.856815 2.820905 3.041481 2.838168 3.227158 2.943385 3.892397 5.421365 5.427691 16.516882 16.578521 16.508086 3.475783 34.883307 57.394600 57.407884 57.401400 57.397213 57.405643 57.398067 57.406438 57.408187 57.406468 57.396829 57.398348 57.407633 57.408229 57.386514 57.394254 57.388476 57.384381 57.384817 57.389530 57.388629 57.395997 57.385752 80.068661 105.843198 105.841303 561.975279 1.518745499982D+03 PT18861.100S 2017-05-11T22:27:56.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.21890 0.80747 1.34376 0.92139 1.38620 0.47487 0.15563 0.51229 0.01351 0.01530 0.01203 0.74381 1.22405 0.97450 1.00948 1.08908 0.91775 1.80384 1.78292 1.80201 0.22663 0.22842 0.22755 0.94405 0.67659 0.91207 0.92872 0.53460 0.95550 1.13228 0.85932 0.95444 0.87342 1.22798 1.01752 1.22266 0.37898 0.12392 0.37771 1.13214 0.85959 0.92742 0.89705 1.12174 1.28699 1.08664 0.29378 0.38981 0.27642 1.15947 0.83076 0.83369 0.76328 1.00934 0.99570 0.99307 0.14579 0.16463 0.15040 1.17429 0.81405 0.73460 0.64872 0.78368 0.89266 0.97669 0.01081 0.09532 0.29107 1.17431 0.81403 0.73280 0.68433 0.84979 0.89275 0.90513 0.17623 0.14490 0.16932 1.17420 0.81413 0.72060 0.63251 0.87803 0.90168 0.91794 0.05967 0.15742 0.13367 1.17428 0.81418 0.74001 0.70819 0.98194 0.77714 0.91948 0.19257 0.09197 0.16686 1.17428 0.81419 0.73883 0.71273 0.94898 0.97867 0.75126 0.18939 0.21255 0.06779 1.17423 0.81421 0.72236 0.62847 0.85098 0.89170 0.93916 0.04011 0.12301 0.19479 1.17424 0.81407 0.75813 0.30700 0.88687 0.78851 0.91808 0.07890 -0.15335 0.08583 1.17424 0.81418 0.72568 0.61642 0.86556 0.89706 0.92268 0.05763 0.15650 0.16698 1.17433 0.81410 0.74312 0.61595 0.91487 0.94820 0.75571 0.12177 0.16167 0.06052 1.17431 0.81413 0.75297 0.52664 0.87403 0.92588 0.85446 0.19115 0.09637 0.16313 1.17431 0.81417 0.75449 0.48034 0.87030 0.90303 0.87956 0.11465 0.01906 0.17952 1.17428 0.81378 0.76357 0.25575 0.81018 0.91903 0.86246 -0.00977 -0.01720 0.17983 1.17431 0.81383 0.75443 0.38604 0.92782 0.91350 0.78720 -0.13779 -0.31548 0.21614 1.17423 0.81401 0.72081 0.60635 0.89735 0.89529 0.86167 0.16472 0.09380 0.02258 1.17438 0.81412 0.75488 0.55970 0.88944 0.78334 0.86359 0.16390 -0.05935 0.18700 1.17429 0.81374 0.73497 0.74627 0.96772 0.78419 0.86990 0.21386 -0.01014 0.28052 1.17432 0.81395 0.75147 0.53385 0.92539 0.94794 0.76942 0.05880 0.20816 0.23842 1.17424 0.81428 0.72740 0.68523 0.92635 0.90843 0.88085 0.22611 0.20926 0.15242 1.17424 0.81427 0.72688 0.69062 0.92257 0.90268 0.89053 0.21655 0.20393 0.16758 1.17434 0.81389 0.75782 0.33221 0.90765 0.92611 0.77625 -0.22977 -0.24253 0.18371 1.17434 0.81396 0.75057 0.56480 0.94503 0.92000 0.77118 0.21335 0.10144 0.24079 1.17414 0.81428 0.72349 0.71805 0.88135 0.93876 0.93697 0.15860 0.23612 0.23064 0.51392 0.19753 0.51386 0.19441 0.51078 0.19352 0.50886 0.19027 0.52017 0.25377 0.52038 0.24674 0.50989 0.21114 0.51091 0.23010 0.51016 0.21229 0.50909 0.19967 0.51114 0.21707 0.51181 0.22601 0.51731 0.28261 0.51355 0.24888 0.51506 0.26561 0.51592 0.28327 0.52203 0.27779 0.51988 0.24279 0.51239 0.20461 0.50763 0.19715 0.52472 0.24742 0.52013 0.22980 0.51567 0.26695 0.51575 0.27319 0.51491 0.25791 0.51589 0.27532 0.51428 0.25500 0.51499 0.26225 0.51925 0.23084 0.51015 0.24393 0.51042 0.24585 0.51463 0.25164 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 57 58 59 Br Cl O O N 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 H H H H H H 0.138659 0.018440 -0.168229 -0.271578 -0.046113 -0.421873 -0.543582 -0.389862 -0.566629 -0.588663 -0.379014 0.341726 -0.396920 -0.310248 -0.373062 -0.189436 0.248091 0.479999 -0.250814 -0.130999 -0.575331 -0.421721 -0.704562 -0.709862 0.600313 -0.495474 -0.812387 0.288547 0.291729 0.295700 0.300871 0.226060 0.232877 0.278976 0.258991 0.277550 0.291243 0.271791 0.262177 0.200088 0.237577 0.219327 0.200809 0.200180 0.237337 0.283002 0.295214 0.227861 0.250064 0.217378 0.211055 0.227180 0.208786 0.230718 0.222760 0.249905 0.245923 0.243729 0.233728 1.00000 -10.11460 -10.10232 -10.09285 -10.09002 -10.08764 -10.05274 -10.04207 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-0.02206 -0.01874 -0.01513 -0.00440 -0.00108 0.00606 0.00953 0.01421 0.02197 0.02545 0.02912 0.03011 0.03380 0.03731 0.04613 0.04668 0.05301 0.05554 0.05906 0.06273 0.06496 0.06972 0.07386 0.07561 0.08113 0.08238 0.08813 0.09566 0.09674 0.10000 0.10372 0.10636 0.11042 0.11236 0.11862 0.12226 0.12367 0.12633 0.12937 0.13482 0.13575 0.14059 0.14491 0.14950 0.15450 0.15619 0.15906 0.16424 0.16584 0.17110 0.17160 0.18540 0.19137 0.19236 0.19453 0.19707 0.20522 0.20692 0.21218 0.21493 0.21902 0.22101 0.22698 0.22782 0.23206 0.23659 0.23739 0.24635 0.25512 0.26027 0.26462 0.26855 0.27000 0.27358 0.28204 0.28449 0.30021 0.30149 0.30329 0.30577 0.31398 0.31682 0.31876 0.32394 0.32995 0.33382 0.34105 0.34278 0.34768 0.34988 0.35326 0.36119 0.36454 0.36690 0.36892 0.37482 0.37908 0.38339 0.39351 0.40108 0.40828 0.41745 0.41955 0.43237 0.43877 0.44727 0.45867 0.47479 0.48934 0.50127 0.50529 0.51335 0.52635 0.53678 0.55963 0.57073 0.57125 0.59669 0.60231 0.61504 0.63977 0.65068 0.65930 0.67196 0.67775 0.68837 0.69851 0.70609 0.72493 0.73365 0.74121 0.76019 0.76855 0.77289 0.78921 0.80463 0.81644 0.82675 0.83439 0.84467 0.84920 0.86150 0.87668 0.88084 0.88962 0.89610 0.89965 0.90866 0.91475 0.92502 0.94485 0.94559 0.95991 0.97147 0.98735 1.00149 1.00496 1.01378 1.01946 1.02849 1.03971 1.04385 1.04626 1.05416 1.05826 1.06531 1.07303 1.08371 1.08945 1.09834 1.10615 1.12190 1.13223 1.13274 1.15266 1.17136 1.17493 1.19129 1.20030 1.20670 1.22102 1.24093 1.24914 1.28959 1.31096 1.37133 1.39204 1.45217 1.59893 1.72111 5.83216 5.85838 5.90422 7.98017 8.79159 22.23129 22.24582 22.28103 22.35496 22.40494 22.42890 22.43158 22.45824 22.49306 22.49618 22.50713 22.51750 22.53022 22.55413 22.57087 22.57828 22.58381 22.58927 22.62220 22.62351 22.64937 22.74157 31.31169 41.37726 41.50616 217.69841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.21924 0.80888 1.34400 0.97279 1.33592 0.46359 0.19211 0.48066 0.01509 0.01424 0.01058 0.74383 1.22402 0.97469 1.01000 1.08738 0.92616 1.80200 1.78347 1.80203 0.22717 0.22893 0.22788 0.91564 0.67635 0.90825 0.92834 0.60945 0.97642 1.13242 0.85921 0.95882 0.90346 1.20319 1.03887 1.16973 0.36683 0.22085 0.36965 1.13231 0.85943 0.93663 0.92293 1.05803 1.32982 1.04512 0.29309 0.44602 0.28283 1.15954 0.83074 0.83280 0.78751 0.99307 0.98665 0.98553 0.18870 0.17686 0.15538 1.17441 0.81400 0.73625 0.66136 0.80353 0.85355 0.94807 0.04949 0.07638 0.23524 1.17435 0.81402 0.73356 0.69224 0.85444 0.88533 0.89007 0.17079 0.16056 0.12177 1.17426 0.81419 0.72169 0.64313 0.86300 0.89590 0.91156 0.07392 0.15183 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0.24336 0.50565 0.24731 0.50582 0.24808 0.51108 0.25906 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 57 58 59 Br Cl O O N 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 H H H H H H 0.142894 -0.052007 -0.223033 -0.306195 -0.096777 -0.352282 -0.497134 -0.410033 -0.557668 -0.577570 -0.357196 0.359288 -0.397466 -0.311157 -0.379408 -0.167719 0.220872 0.458205 -0.227781 -0.103958 -0.469635 -0.403591 -0.693446 -0.693535 0.530329 -0.457333 -0.796686 0.263696 0.293313 0.287208 0.289239 0.225148 0.222669 0.269191 0.255736 0.272648 0.284646 0.274459 0.253424 0.201604 0.242164 0.221748 0.204801 0.205498 0.244078 0.280575 0.289281 0.222553 0.240822 0.220051 0.215280 0.218645 0.212763 0.225257 0.218710 0.241822 0.247037 0.246093 0.229863 1.00000 -6.90916648e+00 2.59722723e+00 -5.08858794e-02 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0.000001035 -0.000002034 0.000000348 0.000001422 -0.000000082 0.000002123 -0.000000259 -0.000002202 -0.000002207 -0.000003084 0.000000252 -0.000001457 0.000001078 0.000001838 -0.000002156 0.000001216 0.000001609 -0.000004404 0.000001529 0.000001997 -0.000000803 0.000002134 0.000000616 -0.000002793 0.000005477 -0.000000315 0.000002673 -0.000000951 -0.000002887 -0.000001366 -0.000000778 -0.000002962 0.000000015 -0.000002948 0.000005138 0.000003271 0.000004386 -0.000001068 -0.000000082 0.000001234 0.000003681 0.000001045 0.000002166 0.000000016 -0.000000714 -0.000002060 0.000003992 0.000001779 -0.000001901 0.000001409 -0.000000092 0.000000758 0.000000065 0.000003873 0.000000822 0.000003104 -0.000000271 0.000000675 0.000005058 0.000000128 0.000002729 0.000001800 0.000002526 0.000003068 0.000002557 0.000001695 0.000002982 0.000002595 425.5978999999997 AuxInfo=1/0/N:23,24,27,9,10,11,8,13,26,15,22,16,6,14,7,19,25,12,18,20,21,17,1,2,5,4,3/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:59BrClOON4CCCCCCC3CCC3C3C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s5;s8;s3s7;s11;s4s13;s12;s15;s4;s17;s18;s1s3s16;s2s17;s18;s19;s19;s21;s22s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s19;s22;s23;s23;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000043434 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H32BrClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 425.5978999999997 1 1 AuxInfo=1/0/N:23,24,27,9,10,11,8,13,26,15,22,16,6,14,7,19,25,12,18,20,21,17,1,2,5,4,3/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:59BrClOON4CCCCCCC3CCC3C3C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s5;s8;s3s7;s11;s4s13;s12;s15;s4;s17;s18;s1s3s16;s2s17;s18;s19;s19;s21;s22s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s19;s22;s23;s23;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16163.inp" -scrdir="/scratch/" chk=000043434-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 000043434 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 79 35 16 16 14 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 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000745 0.000100 0.068137 0.022501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.432297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2523.7928351936 343 783 343 105 105 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 59 59 59 1.00e+00 60 F C22H32BrClNO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.5978999999997 AuxInfo=1/0/N:23,24,27,9,10,11,8,13,26,15,22,16,6,14,7,19,25,12,18,20,21,17,1,2,5,4,3/E:(1,2)(4,5)/CRV:9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:59BrClOON4CCCCCCC3CCC3C3C3C3CC3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s5;s8;s3s7;s11;s4s13;s12;s15;s4;s17;s18;s1s3s16;s2s17;s18;s19;s19;s21;s22s25;s25;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s19;s22;s23;s23;s23;s24;s24;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2026015 0.0500053 0.0420991 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= 26335 NPrTT= 129425 LenC2= 20316 LenP2D= 59455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 343 RedAO= T EigKep= 4.02D-04 NBF= 343 NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 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= 325 325 325 325 325 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1533.85883577060 -1533.51956610517 0.339269665433 -1534.13155444689 -0.611988341725 -1534.30185943281 -0.170304985918 -1534.37307751169 -0.071218078883 -1534.39263661480 -0.019559103106 -1534.39384696116 -0.001210346363 -1534.39399564335 -0.000148682184 -1534.39405075540 -0.000055112056 -1534.39405319009 -0.000002434683 -1534.39405360659 -0.000000416509 -1534.39405371272 -0.000000106122 -1534.39405373373 -0.000000021010 -1534.39405373680 -0.000000003078 -1534.39405373706 -0.000000000255 -1534.39405373707 -0.000000000011 -1534.39405373717 -0.000000000098 -1534.39405374 17 1.518746077569e+03 -8.612042597058e+03 3.035109630559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 376303 IEndB= 376303 NGot= 402653184 MDV= 402411514 LenX= 402411514 LenY= 402293424 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652247 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= 630000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 179 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 5.18D+02 1.12D+01. AX will form 179 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.38D+02 2.08D+00. 177 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 8.47D-01 2.07D-01. 177 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 4.41D-04 2.06D-03. 92 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 7.42D-08 2.15D-05. 5 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 4.74D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.05D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 809 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.324 -8.347 324.288 17.338 -1.091 185.554 495.066 0.034 577.658 47.188 1.048 311.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12835.200S 2017-05-11T23:21:45.000+02:00 -100.76422 -18.96895 -18.84807 -14.27184 -10.12615 -10.11460 -10.10232 -10.09286 -10.09001 -10.08764 -10.05273 -10.04205 -10.03157 -10.02848 -10.02599 -10.02177 -10.00166 -9.98833 -9.98598 -9.97756 -9.96989 -9.96703 -9.96586 -9.94857 -9.94341 -9.94278 -9.24312 -7.06869 -7.05544 -7.05478 -1.15832 -1.06995 -1.02374 -0.89749 -0.87759 -0.86643 -0.86036 -0.85105 -0.82743 -0.82526 -0.80758 -0.78782 -0.77848 -0.75781 -0.74266 -0.72288 -0.70395 -0.68393 -0.67908 -0.67293 -0.66600 -0.64349 -0.63073 -0.61924 -0.61750 -0.61208 -0.60582 -0.59386 -0.58168 -0.56325 -0.55738 -0.54468 -0.53695 -0.53514 -0.52495 -0.51781 -0.51598 -0.51111 -0.50587 -0.50305 -0.50017 -0.49385 -0.48901 -0.48843 -0.48622 -0.47401 -0.46075 -0.45320 -0.44963 -0.44901 -0.44256 -0.44032 -0.43018 -0.42592 -0.41930 -0.40857 -0.40278 -0.40193 -0.39691 -0.39598 -0.38973 -0.38728 -0.38407 -0.37753 -0.37626 -0.36457 -0.36020 -0.35566 -0.34310 -0.34019 -0.32995 -0.32612 -0.29548 -0.27412 -0.27154 -0.19018 -0.15673 -0.12471 -0.10250 -0.10103 -0.09694 -0.08271 -0.08055 -0.07532 -0.07112 -0.06812 -0.06309 -0.05081 -0.04417 -0.03314 -0.02999 -0.02694 -0.02205 -0.01874 -0.01513 -0.00440 -0.00108 0.00607 0.00953 0.01420 0.02196 0.02544 0.02911 0.03012 0.03379 0.03730 0.04613 0.04668 0.05301 0.05554 0.05906 0.06272 0.06497 0.06972 0.07386 0.07561 0.08113 0.08238 0.08813 0.09566 0.09674 0.10000 0.10371 0.10636 0.11041 0.11236 0.11861 0.12226 0.12368 0.12633 0.12938 0.13482 0.13576 0.14060 0.14491 0.14949 0.15451 0.15621 0.15906 0.16422 0.16581 0.17110 0.17159 0.18539 0.19137 0.19236 0.19453 0.19710 0.20524 0.20696 0.21218 0.21494 0.21902 0.22103 0.22701 0.22783 0.23208 0.23656 0.23740 0.24636 0.25512 0.26026 0.26461 0.26857 0.27000 0.27359 0.28201 0.28452 0.30022 0.30149 0.30328 0.30585 0.31399 0.31682 0.31877 0.32394 0.32994 0.33384 0.34101 0.34277 0.34766 0.34989 0.35324 0.36117 0.36452 0.36688 0.36888 0.37481 0.37909 0.38337 0.39351 0.40112 0.40830 0.41744 0.41955 0.43235 0.43874 0.44727 0.45863 0.47478 0.48934 0.50126 0.50532 0.51335 0.52637 0.53678 0.55962 0.57072 0.57116 0.59670 0.60234 0.61503 0.63977 0.65067 0.65929 0.67196 0.67775 0.68836 0.69852 0.70608 0.72496 0.73367 0.74119 0.76019 0.76855 0.77289 0.78923 0.80461 0.81644 0.82674 0.83437 0.84468 0.84919 0.86149 0.87667 0.88084 0.88962 0.89610 0.89966 0.90866 0.91475 0.92502 0.94484 0.94556 0.95994 0.97149 0.98735 1.00149 1.00496 1.01378 1.01945 1.02847 1.03972 1.04386 1.04626 1.05417 1.05827 1.06531 1.07302 1.08370 1.08946 1.09834 1.10615 1.12188 1.13223 1.13275 1.15263 1.17136 1.17492 1.19129 1.20030 1.20672 1.22102 1.24093 1.24915 1.28959 1.31096 1.37132 1.39207 1.45218 1.59894 1.72110 5.83218 5.85839 5.90429 7.98021 8.79163 22.23130 22.24581 22.28104 22.35495 22.40493 22.42891 22.43159 22.45823 22.49306 22.49618 22.50712 22.51750 22.53021 22.55411 22.57087 22.57828 22.58380 22.58927 22.62220 22.62351 22.64936 22.74157 31.31170 41.37726 41.50616 217.69847 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 57 58 59 Br Cl O O N 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 H H H H H H 0.142925 -0.051925 -0.223043 -0.306303 -0.096574 -0.352789 -0.497035 -0.409780 -0.557759 -0.577270 -0.357153 0.359302 -0.397533 -0.310841 -0.379459 -0.167710 0.221334 0.457911 -0.227833 -0.103937 -0.470082 -0.403385 -0.693422 -0.693582 0.530352 -0.457358 -0.796702 0.263769 0.293371 0.287158 0.289211 0.225050 0.222655 0.269193 0.255736 0.272658 0.284567 0.274297 0.253373 0.201618 0.242132 0.221756 0.204820 0.205486 0.243990 0.280600 0.289246 0.222644 0.240761 0.220032 0.215284 0.218640 0.212765 0.225268 0.218727 0.241840 0.247046 0.246108 0.229852 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Cl O O N C C C C C C C C C C C C C C C C C C C C C C 0.142925 -0.051925 -0.223043 -0.306303 -0.096574 0.204351 0.079334 0.037925 0.239828 0.234967 0.086597 0.359302 0.029042 0.138634 -0.098859 0.121536 0.221334 0.457911 -0.005189 -0.103937 -0.470082 -0.162625 -0.039466 -0.036822 0.530352 -0.215519 -0.073696 1.00000 -5.48974498e+00 -3.66947224e+00 2.98589184e-01 3.18324280e+02 -8.34673000e+00 3.24288079e+02 1.73378100e+01 -1.09101748e+00 1.85553901e+02 -11.2184 -6.0098 -5.4129 -3.3676 0.0011 0.0013 0.0016 4.6088 13.6606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6529 -1.7006 9.7301 18.5946 20.1307 36.3490 45.9443 54.3299 60.8391 91.2911 94.1654 100.8117 103.2666 123.0323 127.0223 141.6495 161.2119 169.4071 176.2063 204.3543 206.4294 218.8943 224.6154 227.5122 236.0538 244.9695 258.1476 265.6099 276.0576 287.2645 295.3486 306.6027 309.8286 352.7063 360.9165 373.7356 397.7144 403.2424 411.0983 419.3017 451.2465 457.3099 489.2276 529.6832 541.7350 582.7194 601.6326 603.8876 610.0879 629.9283 697.6703 721.5642 738.8373 743.3804 755.1670 768.0288 783.4592 794.7996 817.7553 831.5808 846.7783 862.9439 889.5602 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