Gaussian 09 GINC-KIMIK2026 CBGUSER 000036721 EM64L-G09RevD.01 4-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 227.62419999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,11,9,7,5,3,2,4,6,12,8,10,1/rA:50ClCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29838.inp" -scrdir="/scratch/" chk=000036721.chk nprocshared=4 mem=7GB #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 000036721 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 35 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 34.9688527 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 48 49 50 1.7926 1.5321 1.5321 1.0971 1.0972 1.5318 1.0973 1.0974 1.5326 1.0972 1.0974 1.5311 1.097 1.097 1.5337 1.0969 1.0949 1.5312 1.0965 1.0965 1.5382 1.0976 1.0972 1.5324 1.0971 1.0972 1.5374 1.0956 1.5312 1.0971 1.0968 1.5321 1.098 1.0975 1.5313 1.097 1.097 1.5214 1.0961 1.0944 1.521 1.0964 1.0967 1.0947 1.0947 1.0946 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 1 8 8 12 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 45 45 46 15 15 15 48 48 49 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 12 34 12 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.6371 108.7604 108.4564 108.7541 108.4918 106.3512 115.7108 108.6204 108.4094 108.5482 108.8285 106.3269 115.6104 108.7318 108.3044 108.8716 108.5753 106.3594 113.4171 108.8573 108.8998 109.2514 109.4291 106.7704 113.2303 109.0908 107.4546 108.9783 111.0184 106.8566 111.0882 109.5639 109.6773 109.6253 109.5767 107.2278 113.3203 108.9523 108.9584 109.7167 109.0655 106.6057 113.5088 109.4016 109.0345 109.0142 108.9118 106.7484 110.2925 110.3561 106.4113 110.6038 109.5431 109.5412 113.3388 108.9482 109.2407 108.9615 109.3571 106.7846 113.4755 109.5646 108.9662 109.0563 109.0029 106.541 113.2237 109.3595 109.005 108.966 109.2992 106.7855 111.3162 109.6951 111.3377 109.3271 107.7393 107.3129 113.5944 109.3195 109.2846 108.943 108.6513 106.826 110.9882 111.0073 110.2663 108.3281 108.0575 108.0872 110.882 110.8481 110.36 108.291 108.1794 108.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 12 34 1 12 34 1 12 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 177.3718 55.0419 -60.0954 -59.9696 177.7005 62.5632 55.2952 -67.0347 177.828 -177.7169 59.5112 -55.6674 59.6211 -63.1507 -178.3293 -55.6592 -178.431 66.3903 178.0044 56.1606 -59.8931 -59.6274 178.5287 62.475 55.6939 -66.15 177.7964 176.0518 54.5144 -60.9842 -61.2504 177.2122 61.7136 54.147 -67.3904 177.1109 179.7469 -58.9829 58.4619 -58.6293 62.6409 -179.9143 57.9394 179.2096 -63.3456 179.2143 56.7703 -59.1715 -59.1851 178.3709 62.429 58.2435 -64.2006 179.8576 178.8979 -59.1047 57.2992 57.6637 179.6612 -63.935 -59.7581 62.2393 178.6432 -57.0454 -179.4048 59.7557 64.9732 -57.3862 -178.2257 -178.5995 59.0411 -61.7984 -176.8374 -55.3511 60.9578 60.95 -177.5637 -61.2548 -55.1703 66.3161 -177.375 57.0527 -65.0959 178.6965 179.3749 57.2263 -58.9814 -59.7844 178.067 61.8593 177.0837 55.3734 -61.0347 55.6048 -66.1055 177.4865 -60.7763 177.5134 61.1053 -179.1991 59.6685 -58.963 -56.7686 -177.901 63.4674 59.1777 -61.9547 179.4138 177.0393 -61.0565 55.5358 -61.03 60.8742 177.4665 55.3225 177.2267 -66.181 -59.8714 60.6659 -179.578 61.4759 -177.9867 -58.2306 177.7907 -61.6719 58.0842 -60.2163 60.097 179.9321 177.6706 -62.0162 57.819 61.64 -178.0468 -58.2116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 14878 NPrTT= 71331 LenC2= 10347 LenP2D= 31473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.02D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00270 0.00314 0.00322 0.00337 0.00340 0.00342 0.00348 0.00351 0.00353 0.00354 0.00382 0.00447 0.00472 0.00488 0.03096 0.03278 0.03437 0.03438 0.03441 0.03442 0.03444 0.03445 0.03456 0.03499 0.03533 0.03597 0.03704 0.04097 0.04595 0.04750 0.04787 0.04796 0.04797 0.04797 0.04800 0.04802 0.04804 0.04806 0.04817 0.04861 0.04871 0.05122 0.05534 0.05542 0.05592 0.05609 0.08262 0.08306 0.08410 0.08416 0.08444 0.08453 0.08457 0.08458 0.08460 0.08464 0.08476 0.08677 0.08716 0.10135 0.12078 0.12188 0.12270 0.12285 0.12290 0.12294 0.12296 0.12297 0.12299 0.12304 0.12333 0.12489 0.12621 0.15027 0.15937 0.16000 0.16002 0.16005 0.16020 0.16162 0.17234 0.21101 0.21902 0.21905 0.21906 0.21907 0.21910 0.21910 0.21911 0.21931 0.22013 0.22277 0.22487 0.22791 0.24598 0.28522 0.28877 0.29082 0.29138 0.29204 0.29211 0.29231 0.29260 0.29305 0.29313 0.29327 0.29404 0.29706 0.30256 0.31741 0.33705 0.33922 0.33962 0.33972 0.33979 0.33981 0.33988 0.33992 0.33999 0.34003 0.34009 0.34012 0.34013 0.34017 0.34019 0.34024 0.34032 0.34049 0.34052 0.34062 0.34079 0.34105 0.34117 0.34228 0.34261 0.34271 0.34283 0.34289 0.34294 0.34306 0.34379 0.34467 0.37166 RFO step: Lambda= 0.00000000D+00. 1 2 0.00045114 0.00000011 0.00000010 0.00000003 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 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 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 3.65305 2.92022 2.92000 2.09726 2.09808 2.92033 2.09819 2.09815 2.92022 2.09791 2.09876 2.92038 2.09782 2.09821 2.91653 2.09807 2.09151 2.92040 2.09824 2.09808 2.89787 2.09338 2.10192 2.92066 2.09824 2.09794 2.89904 2.08788 2.92047 2.09835 2.09813 2.91786 2.09354 2.10160 2.92145 2.09807 2.09834 2.91713 2.09625 2.09004 2.91813 2.09634 2.09619 2.09138 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0.00000 0.00000 0.00002 0.00001 0.00000 0.00040 0.00038 0.00039 0.00043 0.00041 0.00042 0.00043 0.00042 0.00043 0.00010 0.00009 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00010 3.65300 2.92022 2.92000 2.09727 2.09809 2.92033 2.09820 2.09816 2.92021 2.09792 2.09876 2.92040 2.09783 2.09822 2.91653 2.09808 2.09153 2.92041 2.09825 2.09810 2.89786 2.09340 2.10193 2.92066 2.09825 2.09795 2.89907 2.08790 2.92048 2.09835 2.09814 2.91787 2.09356 2.10160 2.92146 2.09808 2.09835 2.91715 2.09626 2.09006 2.91814 2.09636 2.09621 2.09139 2.09064 2.08840 2.09107 2.09093 2.08949 1.97748 1.90812 1.90655 1.90610 1.90752 1.85400 1.97844 1.90706 1.90713 1.90680 1.90624 1.85405 1.97439 1.90557 1.90638 1.90707 1.91181 1.85480 1.97853 1.90654 1.90710 1.90720 1.90650 1.85383 1.96440 1.90832 1.91492 1.90954 1.90421 1.85950 1.97866 1.90691 1.90686 1.90641 1.90697 1.85388 2.01062 1.92140 1.90205 1.90250 1.86198 1.85851 1.97889 1.90699 1.90661 1.90659 1.90689 1.85370 1.89025 1.88670 1.78231 1.99672 1.94608 1.94730 1.97884 1.90674 1.90694 1.90643 1.90692 1.85381 2.00762 1.90172 1.86645 1.92037 1.90234 1.85897 1.97876 1.90790 1.90816 1.90559 1.90561 1.85364 1.95951 1.90697 1.90197 1.91427 1.91803 1.86038 1.97215 1.90473 1.90507 1.91171 1.91216 1.85427 1.94376 1.93622 1.94145 1.87926 1.88078 1.87955 1.93676 1.93628 1.94747 1.87763 1.88139 1.88151 -3.12872 1.02343 -0.99834 -0.99845 -3.12949 1.13192 1.02352 -1.10752 -3.12929 -3.12252 1.03312 -0.98830 1.02928 -1.09827 -3.11969 -0.99211 -3.11966 1.14211 -3.12875 1.02320 -0.99800 -0.99757 -3.12881 1.13318 1.02356 -1.10768 -3.12887 -3.12563 1.03161 -1.00181 -0.99892 -3.12486 1.12490 1.02637 -1.09957 -3.13299 -3.13216 -1.00157 1.01976 -1.00129 1.12930 -3.13255 1.01994 -3.13266 -1.11133 -3.06951 1.05414 -0.97815 -0.94426 -3.10379 1.14710 1.08378 -1.07575 -3.10805 -3.13514 -1.00411 1.01691 1.01718 -3.13497 -1.11396 -1.00394 1.12710 -3.13507 -1.10627 3.07160 0.84136 1.06320 -1.04211 3.01083 3.06364 0.95833 -1.27192 -3.13571 -1.00510 1.01610 1.01622 -3.13636 -1.11516 -1.00473 1.12588 -3.13610 1.12868 -1.03660 -3.03950 -3.04723 1.07067 -0.93223 -0.81760 -2.98289 1.29740 -3.14003 1.01283 -1.00949 1.01238 -1.11795 -3.14027 -1.00864 -3.13897 1.12190 3.12168 0.99393 -1.03249 -1.00610 -3.13384 1.12293 1.02634 -1.10141 -3.12782 -3.13895 -1.00757 1.01202 -1.00735 1.12403 -3.13956 1.01228 -3.13953 -1.11993 -1.04077 1.05219 -3.13919 1.08281 -3.10741 -1.01561 3.12256 -1.06766 1.02413 -1.04604 1.04028 3.13863 3.10969 -1.08718 1.01117 1.08219 -3.11467 -1.01633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001774 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333175e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 48 49 50 1.9331 1.5453 1.5452 1.1098 1.1103 1.5454 1.1103 1.1103 1.5453 1.1102 1.1106 1.5454 1.1101 1.1103 1.5434 1.1103 1.1068 1.5454 1.1103 1.1103 1.5335 1.1078 1.1123 1.5455 1.1103 1.1102 1.5341 1.1049 1.5454 1.1104 1.1103 1.5441 1.1079 1.1121 1.546 1.1103 1.1104 1.5437 1.1093 1.106 1.5442 1.1093 1.1093 1.1067 1.1063 1.1051 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 1 8 8 12 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 13 13 13 17 17 43 14 14 14 45 45 46 15 15 15 48 48 49 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 12 34 12 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.3034 109.3263 109.2374 109.2108 109.2925 106.2262 113.3574 109.2666 109.2694 109.2517 109.2191 106.2293 113.1244 109.1809 109.2271 109.2666 109.5398 106.2713 113.3621 109.2362 109.2678 109.2735 109.2363 106.2165 112.5542 109.3383 109.7147 109.4082 109.104 106.5406 113.3682 109.258 109.2554 109.229 109.2619 106.2197 115.2006 110.0886 108.9768 109.0047 106.6863 106.4842 113.3832 109.2631 109.2406 109.2395 109.2551 106.2089 108.306 108.0985 102.1187 114.4052 111.502 111.5701 113.3793 109.2472 109.2596 109.2301 109.2591 106.2159 115.0264 108.959 106.9424 110.0283 108.9973 106.5118 113.3754 109.3148 109.3296 109.1813 109.1831 106.2064 112.2725 109.2598 108.9768 109.6791 109.8939 106.5925 112.9963 109.133 109.1526 109.533 109.5582 106.2422 111.3704 110.9384 111.2362 107.6732 107.7603 107.6897 110.969 110.9407 111.5818 107.5805 107.7954 107.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 12 34 1 12 34 1 12 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -179.2628 58.6363 -57.2019 -57.208 -179.3088 64.8529 58.642 -63.4588 -179.2971 -178.911 59.1894 -56.6279 58.9698 -62.9298 -178.7471 -56.8465 -178.7461 65.4366 -179.2705 58.6196 -57.1854 -57.1614 -179.2713 64.9237 58.6405 -63.4694 -179.2744 -179.079 59.1122 -57.3919 -57.2275 -179.0362 64.4597 58.8126 -62.9961 -179.5002 -179.4572 -57.3845 58.4296 -57.3682 64.7046 -179.4813 58.4401 -179.4871 -63.673 -175.8673 60.4003 -56.0397 -54.0983 -177.8306 65.7294 62.0992 -61.6331 -178.0731 -179.6457 -57.5455 58.2504 58.2654 -179.6344 -63.8385 -57.5362 64.564 -179.6401 -63.3963 175.978 48.1961 60.9062 -59.7194 172.4987 175.5228 54.8971 -72.8848 -179.6655 -57.5916 58.2144 58.2212 -179.7049 -63.899 -57.5696 64.5043 -179.6898 64.6504 -59.4076 -174.1664 -174.6089 61.3331 -53.4257 -46.8616 -170.9197 74.3215 -179.9201 58.0222 -57.8492 57.9966 -64.0612 -179.9326 -57.7996 -179.8574 64.2712 178.851 56.9413 -59.1646 -57.657 -179.5667 64.3275 58.7939 -63.1158 -179.2216 -179.8493 -57.7299 57.9849 -57.7172 64.4022 -179.8831 57.9983 -179.8823 -64.1676 -59.6546 60.2644 -179.8851 62.016 -178.065 -58.2145 178.8844 -61.1966 58.654 -59.9393 59.5988 179.8246 178.1658 -62.2961 57.9297 61.999 -178.4629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,14,13,11,9,7,5,3,2,4,6,12,8,10,1/rA:50ClCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509102 0.000000 6.927740 1.532082 0.000000 4.545730 1.532140 2.593452 0.000000 8.035905 2.594213 1.531799 3.974733 0.000000 3.144949 2.593524 3.974677 1.532616 5.186385 0.000000 9.400830 3.952672 2.560222 5.153404 1.531073 6.507483 0.000000 2.737171 3.952117 5.151311 2.560351 6.504273 1.533696 7.709772 0.000000 10.522018 5.119105 3.908148 6.467030 2.525057 7.711402 1.531229 9.012646 0.000000 1.792649 5.158974 6.499511 3.937451 7.749923 2.566305 9.049988 1.538156 10.274381 0.000000 11.894604 6.469130 5.121328 7.714776 3.909462 9.047533 2.562231 10.271283 1.532437 11.599444 0.000000 2.737644 6.456761 7.678650 5.088498 9.024905 3.914631 10.235701 2.528630 11.537281 1.537426 12.797230 0.000000 13.040751 7.676365 6.439454 9.015655 5.083410 10.269358 3.930918 11.566755 2.559726 12.833246 1.531217 14.092971 0.000000 3.148152 7.722351 9.032952 6.448779 10.311837 5.131223 11.589914 3.914744 12.835427 2.566668 14.145542 1.532128 15.394873 0.000000 14.389004 9.001767 7.674706 10.267753 6.422590 11.588347 5.117118 12.825835 3.928632 14.145772 2.557060 15.352525 1.531272 16.696173 0.000000 4.532012 8.974055 10.195801 7.606949 11.545590 6.414184 12.751002 5.048658 14.058204 3.907857 15.312493 2.521245 16.613790 1.521379 17.868087 0.000000 15.568466 10.229219 8.979510 11.562245 7.636974 12.822427 6.446512 14.116168 5.113611 15.386772 3.920302 16.643243 2.553920 17.948612 1.520956 19.163772 0.000000 5.293843 1.097088 2.152214 2.152184 2.837010 2.833022 4.242247 4.270491 5.249884 5.311724 6.644306 6.683049 7.749861 7.852461 9.109257 9.162195 10.274829 0.000000 5.698747 1.097231 2.148389 2.148898 2.797184 2.799149 4.235105 4.207004 5.221112 5.250366 6.640067 6.611972 7.748180 7.787611 9.135007 9.094255 10.287073 1.756500 0.000000 7.319915 2.150565 1.097305 2.796811 2.149385 4.227756 2.788359 5.214947 4.197146 6.626882 5.256814 7.691494 6.643654 9.095406 7.794946 10.178377 9.143702 3.052150 2.508402 0.000000 7.029205 2.147885 1.097373 2.831522 2.153056 4.272096 2.762255 5.302406 4.185249 6.704528 5.223360 7.790429 6.600098 9.183872 7.725476 10.278264 9.085885 2.479105 3.047671 1.756509 0.000000 4.666270 2.151993 2.832021 1.097222 4.275748 2.154215 5.281786 2.805157 6.665748 4.227408 7.811168 5.213350 9.160868 6.619363 10.335766 7.676815 11.675997 2.487774 3.050962 3.125084 2.627750 0.000000 5.165063 2.146620 2.796450 1.097437 4.223234 2.150546 5.239596 2.745337 6.611801 4.194044 7.770643 5.159913 9.126308 6.584123 10.321450 7.632780 11.652587 3.049491 2.499948 2.551427 3.132791 1.756866 0.000000 7.896818 2.809791 2.153153 4.261435 1.097004 5.312932 2.157584 6.713029 2.746805 7.858487 4.176435 9.199772 5.168827 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14.622429 9.207328 7.823060 10.384552 6.689843 11.750473 5.280014 12.941247 4.251799 14.318310 2.808452 15.510670 2.178271 16.887202 1.109338 18.056454 2.181909 9.303173 9.466931 7.935733 7.747996 10.333197 10.459494 6.815915 7.043048 11.955427 11.837183 5.163842 5.454308 12.923374 12.979371 4.786987 4.445464 14.456517 2.580475 3.129962 15.542033 15.417437 2.533973 3.093470 16.954271 17.070608 0.000000 14.790505 9.207260 7.829447 10.391899 6.690661 11.748558 5.284566 12.948687 4.252596 14.306398 2.810725 15.496455 2.178467 16.844554 1.109258 18.012425 2.182175 9.465479 9.293670 7.746011 7.959719 10.498510 10.322328 7.040491 6.812836 11.813850 11.960122 5.467768 5.165038 13.060296 12.874113 4.444321 4.785568 14.338257 3.135535 2.581803 15.636948 15.311504 3.093439 2.532725 16.810250 17.109610 1.774668 0.000000 5.358441 9.141787 10.276646 7.742752 11.660267 6.674919 12.830623 5.265128 14.201610 4.269046 15.395078 2.833340 16.755967 2.202916 17.965607 1.106713 19.312518 9.471120 9.213258 10.157603 10.380053 7.884973 7.587376 11.920924 11.719858 6.763283 7.110238 12.911181 12.735026 5.469597 5.047243 14.253626 14.415029 4.501155 15.460805 15.316060 3.155812 2.605737 16.936808 16.804090 2.554940 3.112050 18.018540 17.896447 0.000000 4.783881 9.260171 10.426974 7.859319 11.805530 6.747936 13.001192 5.316854 14.364579 4.276690 15.578578 2.831360 16.931221 2.197160 18.157708 1.106320 19.496479 9.408978 9.485009 10.472167 10.391357 7.812455 7.918824 11.921499 11.983706 7.050485 6.945879 12.972206 13.038390 5.234989 5.410912 14.513141 14.457762 4.799387 15.553806 15.610804 2.611663 3.163399 17.009570 17.060953 3.108689 2.544559 18.133329 18.183971 1.786664 0.000000 5.300175 9.939056 11.213537 8.640073 12.513577 7.373194 13.791173 6.086032 15.090907 4.786384 16.371087 3.527504 17.670160 2.200028 18.952394 1.105135 20.244320 10.102409 9.974639 11.232222 11.335980 8.797590 8.670351 12.645686 12.542413 7.419565 7.580207 13.890880 13.804801 6.292046 6.147163 15.116427 15.199901 4.919194 16.454741 16.382629 3.815728 3.805679 17.763164 17.695434 2.527751 2.532195 19.021531 18.960647 1.786699 1.785579 0.000000 15.872810 10.426988 9.246797 11.792411 7.864257 12.993247 6.727861 14.338882 5.319764 15.579964 4.285984 16.892902 2.844732 18.144105 2.198181 19.423625 1.106542 10.511390 10.372645 9.338463 9.505015 11.998482 11.862425 7.979498 7.789874 12.952481 13.065931 7.077337 6.852217 14.528331 14.382705 5.205525 5.494814 15.509938 4.816041 4.476041 17.098252 16.809554 3.164963 2.618849 18.040636 18.310507 3.108267 2.547408 19.394215 19.649793 20.307782 0.000000 15.711658 10.423651 9.238328 11.782761 7.860195 12.991571 6.721439 14.328920 5.315843 15.587561 4.282150 16.902801 2.841610 18.180557 2.197765 19.461497 1.106466 10.360918 10.525539 9.494694 9.324570 11.850271 11.979829 7.777136 7.989628 13.078977 12.949172 6.841358 7.071800 14.401556 14.474592 5.499156 5.195637 15.616451 4.470641 4.813501 17.007853 16.903663 2.613001 3.164037 18.172254 18.270294 2.548551 3.108166 19.504575 19.599526 20.361660 1.785588 0.000000 16.717603 11.251386 9.945519 12.526629 8.673934 13.827235 7.363718 15.095342 6.100533 16.417464 4.782418 17.667383 3.540664 18.991821 2.205282 20.211616 1.105708 11.340873 11.345603 10.019512 10.024608 12.593615 12.579198 8.788729 8.795310 13.905173 13.908610 7.467422 7.466859 15.172827 15.120764 6.269869 6.264603 16.450314 4.939446 4.940854 17.779595 17.564758 3.817873 3.821011 18.971380 19.172444 2.529741 2.532025 20.164658 20.358930 21.143388 1.787424 1.787442 0.000000 2.0627045 0.0546105 0.0537146 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= 215 218 218 218 219 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 71331 LenC2= 10294 LenP2D= 31234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.07D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 218 219 219 219 219 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1088.04701669418 -1088.22698422324 -0.179967529058 -1088.57792374159 -0.350939518356 -1088.57756961579 0.000354125805 -1088.57906145860 -0.001491842814 -1088.57909982628 -0.000038367677 -1088.57910444609 -0.000004619809 -1088.57954274541 -0.000438299317 -1088.57954286818 -0.000000122774 -1088.57954287392 -0.000000005738 -1088.57954288947 -0.000000015549 -1088.57954288991 -0.000000000440 -1088.57954288994 -0.000000000035 -1088.57954289 13 1.084581296651e+03 -4.985480369039e+03 1.594571857519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29704662e-02 7.23444026e-01 3.09651003e-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 17 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 -0.002389096 -0.035457236 -0.018980954 -0.000265919 -0.007197078 0.004101277 -0.003821729 0.005103997 -0.003048382 0.002539665 0.008189145 -0.000621532 -0.006927370 0.000991843 -0.001470511 0.007938614 -0.000079223 0.000549498 -0.000327677 -0.005706470 0.004174115 0.005187234 -0.011059782 -0.001308330 0.003388254 0.003929643 -0.002573627 0.003276423 0.044152652 0.011341974 -0.000678217 -0.002999953 0.000204394 -0.002302696 -0.012257688 0.000149972 0.000210120 0.002884759 -0.000966143 -0.001338176 0.003617152 -0.001048732 -0.002839167 0.001327238 0.000498554 -0.004817643 0.001438753 0.002087555 0.002681086 -0.000918624 -0.000011814 0.000140382 -0.008412728 -0.002804639 -0.000144741 -0.002991586 0.008649239 -0.000199295 0.008424908 0.002735808 0.000676811 0.002565196 -0.008436078 -0.000579453 0.002465497 -0.008386701 0.000560217 0.008925056 0.002696003 0.001015881 -0.008043358 -0.002460284 0.000732890 -0.001994219 0.008072762 0.000362475 -0.002793481 0.008345817 -0.004238853 -0.006777401 -0.002612168 0.000107583 0.001790976 -0.007930234 -0.000293219 0.007965781 0.002350159 -0.002438607 0.001297624 -0.006995997 -0.002042366 0.006101267 0.004871070 -0.000590595 -0.001791999 0.007964765 -0.000243752 -0.007779410 -0.002432531 0.000008846 -0.003121206 0.005651276 -0.000083049 0.002190372 -0.008235742 0.000514555 0.007923491 0.002627081 0.001630367 0.000872978 -0.006836287 0.002437933 0.005748201 0.004772213 -0.000639257 -0.008078010 -0.002391980 0.000752423 -0.001957835 0.008259433 0.000648973 -0.002993494 0.007745703 0.004016898 -0.006896203 -0.002407089 -0.001338215 0.001887099 -0.008019616 -0.001091459 0.008162021 0.001610309 -0.001139930 0.007396417 0.002650829 -0.000665641 0.002082197 -0.006925387 -0.007375591 -0.001325678 0.000803659 0.001388194 -0.001338119 0.007312757 0.001247106 -0.007390202 -0.001773493 0.007348781 0.001926723 -0.001547968 0.044152652 0.006694918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.59261838769 -1088.59262670983 -0.000008322143 -1088.59262671221 -0.000000002380 -1088.59262671962 -0.000000007409 -1088.59262672000 -0.000000000382 -1088.59262672001 -0.000000000010 -1088.59262672002 -0.000000000011 -1088.59262672 7 1.083584735057e+03 -4.952994338489e+03 1.578980416038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.668663 -9.957209 -9.902118 -9.902031 -9.891479 -9.888210 -9.887091 -9.884310 -9.884178 -9.883358 -9.882464 -9.882462 -9.882148 -9.881830 -9.881679 -9.881504 -9.876257 -9.147484 -6.972520 -6.960014 -6.959904 -0.770902 -0.729064 -0.719179 -0.704836 -0.701684 -0.682132 -0.659706 -0.638353 -0.613857 -0.583878 -0.553561 -0.529548 -0.517820 -0.514647 -0.510180 -0.504763 -0.503132 -0.433708 -0.424987 -0.416401 -0.404383 -0.396160 -0.391924 -0.385949 -0.376394 -0.369996 -0.365362 -0.359312 -0.352592 -0.346466 -0.333874 -0.332668 -0.329156 -0.316389 -0.314509 -0.304310 -0.302519 -0.297173 -0.293261 -0.289775 -0.285367 -0.283744 -0.278944 -0.277452 -0.274987 -0.272412 -0.272312 -0.268721 -0.267633 -0.247892 -0.238674 -0.237701 -0.022330 0.083711 0.086134 0.087849 0.088826 0.092775 0.093595 0.100857 0.106170 0.115107 0.117672 0.129385 0.131348 0.138614 0.139809 0.145836 0.150157 0.151418 0.155181 0.158970 0.160158 0.165689 0.167268 0.171134 0.172687 0.178096 0.181879 0.182905 0.188455 0.189575 0.191615 0.194350 0.196000 0.199444 0.203047 0.203614 0.208883 0.211494 0.222054 0.226376 0.230106 0.231595 0.239227 0.239495 0.242775 0.248608 0.250426 0.261366 0.270997 0.275867 0.276496 0.282034 0.284805 0.298374 0.307184 0.309147 0.310337 0.311844 0.314191 0.316870 0.322254 0.325615 0.333092 0.347733 0.348408 0.354410 0.358177 0.373295 0.375261 0.385535 0.390821 0.394110 0.403808 0.416997 0.421646 0.429280 0.445375 0.458272 0.465350 0.472528 0.473029 0.482049 0.492520 0.501132 0.508657 0.514567 0.519950 0.533859 0.538375 0.550192 0.558044 0.562576 0.565501 0.591606 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-0.66438 -0.30435 -0.47806 0.01862 -0.30561 0.14325 0.08128 -0.28833 -0.12655 -0.10989 -0.11945 -0.29936 -0.02080 0.00752 0.01456 -0.14338 -0.00739 -0.25758 1.82408 -0.05895 -0.76905 -0.65458 0.19329 -0.01035 0.25292 -0.28234 0.58744 -0.58086 0.09976 0.54457 0.77212 0.28026 0.35070 -0.91930 -0.15630 -0.42008 0.09838 -0.02987 0.10121 0.09145 0.08647 -0.09270 -0.07159 0.06045 -0.02550 -0.00065 -0.00139 -0.00224 -0.00324 -0.03122 -0.05677 0.03284 0.01896 -0.02496 -0.03318 -0.03987 -0.04089 -0.05028 0.06141 0.03819 0.04173 0.00886 -0.00308 0.01234 -0.01452 -0.00067 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74382 1.22405 0.97395 1.01231 1.07582 0.93819 1.80218 1.78685 1.79855 0.22789 0.22935 0.22838 0.90955 0.71224 0.86197 0.99165 0.68917 0.91020 1.17431 0.81421 0.72330 0.62049 0.85820 0.88683 0.90679 0.04955 0.15844 0.19746 1.17431 0.81421 0.72338 0.61933 0.85947 0.88481 0.90669 0.05042 0.15721 0.19701 1.17431 0.81421 0.72318 0.62098 0.85955 0.88528 0.90680 0.04959 0.15528 0.19641 1.17431 0.81421 0.72341 0.61927 0.85903 0.88511 0.90691 0.04959 0.15697 0.19745 1.17429 0.81421 0.72265 0.62276 0.85087 0.89976 0.90719 0.03970 0.16075 0.17918 1.17431 0.81421 0.72351 0.61877 0.85944 0.88437 0.90699 0.04981 0.15642 0.19708 1.17430 0.81417 0.72460 0.61225 0.85585 0.88545 0.91851 0.02484 0.14286 0.20724 1.17431 0.81421 0.72356 0.61860 0.85913 0.88445 0.90718 0.04895 0.15587 0.19580 1.17460 0.81388 0.73104 0.74390 0.91221 0.70115 0.89129 0.07084 0.07981 0.22362 1.17431 0.81422 0.72386 0.61774 0.85961 0.88409 0.90713 0.04679 0.15443 0.19076 1.17431 0.81419 0.72598 0.60619 0.85847 0.88088 0.91871 0.03092 0.12713 0.19247 1.17432 0.81423 0.72487 0.61179 0.85857 0.88356 0.90689 0.03986 0.15057 0.18866 1.17429 0.81428 0.72346 0.61084 0.84579 0.90501 0.90499 0.04892 0.15446 0.16738 1.17431 0.81428 0.72449 0.60697 0.85288 0.88605 0.90953 0.04789 0.15244 0.18801 1.17426 0.81436 0.72469 0.68640 0.88761 0.89821 0.91456 0.17441 0.19483 0.22753 1.17427 0.81436 0.72499 0.68406 0.88371 0.90205 0.91257 0.16880 0.20476 0.22713 0.51376 0.28685 0.51393 0.29233 0.51401 0.29334 0.51392 0.29158 0.51386 0.28828 0.51410 0.29593 0.51390 0.29118 0.51391 0.29281 0.51352 0.29742 0.51135 0.26399 0.51388 0.29308 0.51396 0.29349 0.51081 0.25978 0.50969 0.29806 0.51380 0.29448 0.51382 0.29382 0.51290 0.23168 0.51366 0.29709 0.51374 0.29710 0.51023 0.26784 0.50955 0.30221 0.51358 0.29862 0.51355 0.29893 0.51390 0.29527 0.51130 0.26344 0.51419 0.29114 0.51424 0.29111 0.51105 0.28299 0.51072 0.27528 0.51107 0.26867 0.51097 0.27943 0.51098 0.27926 0.51144 0.27377 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 Cl 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 -0.116105 -0.389566 -0.386839 -0.385589 -0.386257 -0.371363 -0.384892 -0.360061 -0.382054 -0.342350 -0.372943 -0.329247 -0.353317 -0.349409 -0.356856 -0.696873 -0.696709 0.199390 0.193746 0.192654 0.194493 0.197856 0.189966 0.194915 0.193283 0.189055 0.224658 0.193042 0.192543 0.229415 0.192246 0.191717 0.192358 0.255415 0.189241 0.189164 0.221928 0.188241 0.187791 0.187528 0.190835 0.225258 0.194668 0.194657 0.205955 0.214000 0.220258 0.209607 0.209756 0.214794 0.00000 1.07202084e-01 9.07758739e-01 3.36978127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2725 2.3073 0.8565 2.4762 -121.1149 -122.5175 -116.3321 -12.5871 -5.2657 -0.0984 -1.1268 -2.5293 3.6561 -12.5871 -5.2657 -0.0984 53.1066 41.5338 12.4326 51.0665 85.6076 29.8572 28.9789 12.0093 5.5036 9.1793 -25974.7699 -670.9189 -280.2080 -447.0415 -283.1269 -210.5650 -2.7168 -71.8294 -25.8355 -4550.0830 -4287.2199 -162.4258 -15.2420 -38.5735 -61.3652 0 -1088.5926267 3.13E-9 5.854E-6 -0.8377134,-1.8804914,2.7182048,-9.3581991,-3.9148907,-0.0731584 C01 [X(C16H33Cl1)] 0.1072021 0.9077587 0.3369781 @ 0.000006310 0.000013799 -0.000009847 0.000000579 -0.000007353 0.000002477 0.000000396 0.000005037 -0.000001423 -0.000000937 0.000009057 0.000000167 -0.000012802 -0.000000515 -0.000003260 0.000004111 -0.000002123 -0.000000471 0.000003115 -0.000004592 0.000005067 0.000008625 -0.000001202 0.000001584 0.000005812 -0.000000570 -0.000003503 0.000004808 -0.000001254 -0.000001916 -0.000005249 -0.000002140 0.000000497 -0.000010987 -0.000000439 -0.000001436 0.000003757 -0.000001417 -0.000002928 -0.000000195 0.000009630 0.000002878 -0.000000933 -0.000000269 0.000005542 -0.000006841 0.000001550 0.000002846 0.000001288 -0.000001440 -0.000005659 -0.000000833 -0.000002417 -0.000010187 0.000000250 -0.000007831 -0.000001358 0.000000464 0.000002444 0.000011005 0.000000416 0.000009593 -0.000002235 0.000000554 0.000008376 -0.000002913 -0.000001868 0.000001768 0.000010780 -0.000000127 -0.000003368 -0.000010399 0.000002942 -0.000009274 0.000000207 0.000000184 -0.000006973 -0.000000617 -0.000004847 -0.000005787 -0.000013086 -0.000000795 0.000008657 -0.000002429 0.000000854 0.000005286 0.000010128 0.000001532 0.000009858 -0.000005298 -0.000007210 0.000003096 0.000011303 -0.000001112 -0.000010810 0.000000338 -0.000001185 -0.000001931 -0.000010075 0.000001905 -0.000013701 0.000005419 0.000000694 0.000008540 -0.000000125 0.000001413 0.000002810 0.000010824 -0.000002122 0.000012475 -0.000004717 0.000004280 0.000001323 0.000010839 -0.000001662 -0.000003405 -0.000010100 -0.000001163 -0.000011873 0.000000983 -0.000003030 -0.000012826 0.000003039 0.000005287 -0.000004759 -0.000010811 -0.000000274 0.000007576 -0.000001204 -0.000000381 0.000002557 0.000009493 0.000003894 0.000003999 0.000010671 0.000000342 0.000005254 0.000002769 -0.000000274 0.000000676 0.000005056 -0.000001400 -0.000011700 0.000001477 -0.000000156 -0.000003409 -0.000010511 0.000002569 0.000000022 0.000001122 227.62419999999992 AuxInfo=1/0/N:17,16,15,14,13,11,9,7,5,3,2,4,6,12,8,10,1/rA:50ClCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000036721 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H33Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,11,9,7,5,3,2,4,6,12,8,10,1/rA:50ClCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30511.inp" -scrdir="/scratch/" chk=000036721-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 000036721 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 35 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 34.9688527 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 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 (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| 0.000106 0.000036 0.087538 0.023968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.582687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.8365780313 244 552 244 73 73 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,14,13,11,9,7,5,3,2,4,6,12,8,10,1/rA:50ClCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627828 0.000000 7.048836 1.545314 0.000000 4.702657 1.545198 2.581642 0.000000 8.116252 2.582589 1.545374 3.965114 0.000000 3.294034 2.578986 3.962783 1.545315 5.161566 0.000000 9.518919 3.965856 2.582730 5.164373 1.545401 6.508808 0.000000 2.819693 3.953672 5.150587 2.568952 6.498832 1.543361 7.733315 0.000000 10.650505 5.165438 3.966062 6.511483 2.582852 7.744407 1.545411 9.065449 0.000000 1.933108 5.175662 6.511777 3.961139 7.757779 2.597881 9.081117 1.533485 10.340350 0.000000 12.036277 6.512671 5.165926 7.747567 3.966439 9.076068 2.583197 10.316509 1.545547 11.656886 0.000000 2.816542 6.502473 7.723072 5.143108 9.064336 3.971375 10.304959 2.578590 11.635554 1.534104 12.887721 0.000000 13.203946 7.748606 6.512913 9.078836 5.166021 10.327570 3.966559 11.639594 2.583169 12.923348 1.545447 14.211327 0.000000 3.302179 7.762326 9.072787 6.505236 10.341682 5.189217 11.647712 3.969312 12.922443 2.596489 14.226077 1.544066 15.504209 0.000000 14.576389 9.080359 7.749379 10.331017 6.513577 11.650675 5.166657 12.899959 3.967035 14.235680 2.583463 15.470959 1.545967 16.806365 0.000000 4.678397 9.051265 10.272273 7.696889 11.614875 6.506055 12.851245 5.139596 14.185463 3.957467 15.432104 2.563956 16.760149 1.543680 18.014068 0.000000 15.760037 10.325397 9.074654 11.647362 7.742812 12.904357 6.508057 14.211092 5.159962 15.500076 3.961948 16.783448 2.576799 18.080127 1.544208 19.331223 0.000000 5.380096 1.109821 2.180564 2.178966 2.806652 2.814096 4.254680 4.242864 5.279533 5.323137 6.692398 6.717669 7.824142 7.907856 9.209488 9.253222 10.380807 0.000000 5.828546 1.110256 2.179736 2.180349 2.816637 2.798894 4.253203 4.243108 5.288513 5.281926 6.692031 6.666124 7.832570 7.806252 9.210849 9.149505 10.389293 1.775666 0.000000 7.487531 2.180158 1.110315 2.815942 2.180019 4.249379 2.805465 5.273356 4.252615 6.670966 5.278516 7.776568 6.690552 9.149005 7.824022 10.272294 9.203187 3.095851 2.530312 0.000000 7.139091 2.180177 1.110292 2.804751 2.179578 4.253306 2.816512 5.262710 4.254085 6.695561 5.288705 7.810144 6.692693 9.226891 7.832381 10.353908 9.205235 2.540929 3.095429 1.776126 0.000000 4.820873 2.178834 2.818876 1.110166 4.253950 2.180049 5.291426 2.789392 6.692970 4.252761 7.835317 5.273801 9.211161 6.716215 10.398288 7.806450 11.752060 2.524640 3.094868 3.157480 2.585285 0.000000 5.343263 2.179766 2.799717 1.110614 4.249263 2.183918 5.271005 2.806378 6.685478 4.224346 7.815691 5.225679 9.202347 6.617968 10.380177 7.700706 11.742852 3.094556 2.544082 2.576407 3.108141 1.776752 0.000000 7.949140 2.816401 2.179669 4.252475 1.110116 5.286449 2.180176 6.679177 2.807485 7.859607 4.253368 9.220655 5.279918 10.453855 6.690889 11.773847 7.817065 2.583824 3.151967 3.095195 2.529623 4.435490 4.783450 0.000000 8.249946 2.805766 2.180235 4.253312 1.110325 5.272115 2.179849 6.679084 2.815365 7.827607 4.254693 9.183128 5.288096 10.374269 6.694351 11.692868 7.825708 3.117292 2.582843 2.540608 3.095350 4.788298 4.453168 1.775845 0.000000 3.649830 2.817419 4.251192 2.181041 5.288027 1.110251 6.688428 2.180231 7.830953 2.810370 9.206269 4.231866 10.393839 5.256036 11.753319 6.638533 12.958204 3.157728 2.580014 4.431226 4.787762 3.096186 2.532954 5.484835 5.162827 0.000000 2.836131 2.808456 4.258574 2.183318 5.282140 1.106781 6.697029 2.173715 7.827274 2.864788 9.214457 4.305743 10.391372 5.391045 11.760303 6.774682 12.956155 2.588381 3.113283 4.790096 4.463728 2.542339 3.099467 5.172180 5.442950 1.776877 0.000000 9.590899 4.254677 2.807315 5.278011 2.180141 6.690830 1.110340 7.807906 2.179774 9.214750 2.814266 10.369920 4.253985 11.768681 5.286240 12.915924 6.687600 4.456136 4.788367 3.118658 2.584200 5.169471 5.435619 2.539217 3.095493 7.042618 6.833723 0.000000 9.846607 4.252462 2.815416 5.286723 2.180046 6.685694 1.110256 7.815940 2.180139 9.194376 2.809049 10.344842 4.254204 11.705389 5.282823 12.850607 6.688251 4.787593 4.437102 2.581019 3.149831 5.484522 5.157411 3.095551 2.531665 6.799675 7.045412 1.776005 0.000000 2.975386 4.258628 5.298295 2.825850 6.697877 2.187139 7.842427 1.107768 9.216283 2.164510 10.405646 2.822120 11.763066 4.289286 12.976576 5.290571 14.317184 4.436592 4.791984 5.495422 5.175521 2.590237 3.169054 6.809248 7.048984 3.100498 2.523569 7.759699 7.979896 0.000000 3.801850 4.228022 5.242534 2.775761 6.660259 2.176147 7.785182 1.112289 9.174864 2.137352 10.348556 2.749334 11.719517 4.170726 12.920473 5.159539 14.272621 4.765610 4.437128 5.128314 5.402521 3.081065 2.551926 7.014080 6.798945 2.543316 3.088618 7.890422 7.709288 1.778648 0.000000 10.750771 5.279909 4.254868 6.692115 2.808793 7.818584 2.180216 9.196838 1.110341 10.393426 2.180030 11.729927 2.814068 12.949630 4.255752 14.251333 5.279958 5.447494 5.167207 4.452806 4.789191 7.045745 6.820434 3.123645 2.584379 7.747149 7.934745 3.095501 2.538244 9.475648 9.279054 0.000000 10.523422 5.286919 4.252457 6.689124 2.813889 7.828229 2.179809 9.194292 1.110183 10.416623 2.180116 11.756450 2.809157 13.011940 4.253419 14.314659 5.274156 5.165316 5.477965 4.785714 4.439105 6.806334 7.035837 2.581507 3.145257 7.967125 7.753632 2.532438 3.095385 9.294621 9.433452 1.775822 0.000000 2.419585 5.265634 6.669142 4.237611 7.807827 2.798244 9.184220 2.194152 10.369855 1.104857 11.729570 2.195554 12.940429 2.788098 14.289231 4.243437 15.508640 5.457929 5.137366 6.785011 7.025138 4.774399 4.431845 7.944638 7.720196 2.557508 3.120290 9.446959 9.264782 3.094338 2.577794 10.304551 10.474414 0.000000 12.095050 6.692670 5.280609 7.823034 4.254341 9.207654 2.809340 10.372015 2.180172 11.761347 1.110397 12.939164 2.179863 14.325139 2.812352 15.485312 4.250441 6.824186 7.044428 5.448110 5.167565 7.752808 7.925400 4.450988 4.789008 9.466813 9.315737 2.583382 3.126546 10.343017 10.426277 3.095606 2.537612 11.936514 0.000000 12.297018 6.691065 5.287542 7.830642 4.254063 9.203739 2.814357 10.379350 2.180246 11.745344 1.110280 12.920224 2.180153 14.273282 2.811222 15.432040 4.251442 7.043168 6.808688 5.164254 5.477011 7.969412 7.740615 4.787508 4.442598 9.286162 9.470602 3.143232 2.583250 10.511472 10.292451 2.533463 3.095619 11.791768 1.776027 0.000000 2.955894 6.729647 7.864648 5.314774 9.249022 4.292039 10.431175 2.834278 11.796318 2.164523 13.004323 1.107853 14.356704 2.187050 15.580733 2.797496 16.918256 6.874893 7.063236 7.973463 7.794894 5.211312 5.470982 9.353342 9.494926 4.796818 4.514823 10.378451 10.515177 2.626182 3.113205 11.991518 11.875746 3.093648 12.961615 13.073243 0.000000 3.800346 6.569442 7.672227 5.148447 9.067960 4.176734 10.225967 2.742355 11.603201 2.141176 12.792194 1.112117 14.155987 2.176904 15.364757 2.792075 16.712649 6.959669 6.694904 7.566858 7.789932 5.329858 4.991991 9.355012 9.162759 4.360445 4.758971 10.311922 10.147132 3.077824 2.444381 11.680384 11.827487 2.593087 12.859512 12.729969 1.778898 0.000000 13.101676 7.830476 6.691003 9.206794 5.286121 10.390720 4.254117 11.739874 2.813632 12.984458 2.180852 14.310109 1.110251 15.578831 2.179577 16.869260 2.801486 7.747924 7.962973 7.041257 6.810572 9.292813 9.459637 5.164135 5.472955 10.497637 10.336200 4.443464 4.788249 11.823605 11.922652 3.140928 2.582635 13.024929 2.535175 3.096150 14.421186 14.339984 0.000000 13.287023 7.828020 6.695792 9.212473 5.284795 10.386176 4.256986 11.745513 2.812570 12.968917 2.181150 14.292133 1.110393 15.530143 2.179705 16.819529 2.803778 7.940121 7.753876 6.823652 7.047859 9.473693 9.304838 5.455381 5.171068 10.333774 10.474702 4.790656 4.452616 11.970551 11.805169 2.586695 3.130936 12.891203 3.096249 2.537272 14.520861 14.223255 1.775889 0.000000 3.705241 7.791913 9.139375 6.633276 10.342950 5.272758 11.679620 4.231598 12.906323 2.826481 14.236074 2.178212 15.476440 1.109286 16.801517 2.183290 18.043919 7.993116 7.678070 9.164939 9.422939 7.017116 6.680125 10.500162 10.257282 5.103833 5.547065 11.903133 11.696070 4.796009 4.332322 12.839012 13.033353 2.569918 14.419764 14.248732 3.098584 2.523573 15.582928 15.423680 0.000000 2.821689 7.926883 9.302876 6.763990 10.502341 5.362302 11.861413 4.291314 13.081020 2.837614 14.428911 2.172106 15.661391 1.106003 17.001321 2.183603 18.235914 7.918004 7.998859 9.505448 9.429985 6.930388 7.047029 10.498365 10.553922 5.476503 5.335479 11.963773 12.018968 4.522150 4.743175 13.122351 13.077506 3.063141 14.513853 14.558551 2.539051 3.087495 15.658457 15.698723 1.776080 0.000000 14.622429 9.207329 7.823060 10.384553 6.689843 11.750474 5.280014 12.941248 4.251799 14.318311 2.808453 15.510671 2.178271 16.887203 1.109339 18.056454 2.181909 9.303174 9.466931 7.935733 7.747996 10.333197 10.459495 6.815915 7.043048 11.955427 11.837183 5.163843 5.454309 12.923375 12.979371 4.786987 4.445464 14.456518 2.580475 3.129962 15.542034 15.417438 2.533974 3.093472 16.954272 17.070608 0.000000 14.790505 9.207260 7.829446 10.391899 6.690661 11.748558 5.284566 12.948687 4.252596 14.306398 2.810725 15.496455 2.178467 16.844554 1.109259 18.012425 2.182175 9.465480 9.293670 7.746011 7.959720 10.498510 10.322328 7.040491 6.812835 11.813850 11.960122 5.467769 5.165038 13.060296 12.874113 4.444321 4.785567 14.338257 3.135535 2.581803 15.636948 15.311504 3.093440 2.532725 16.810250 17.109610 1.774669 0.000000 5.358441 9.141786 10.276646 7.742752 11.660267 6.674919 12.830623 5.265128 14.201610 4.269046 15.395078 2.833340 16.755967 2.202916 17.965608 1.106713 19.312517 9.471119 9.213259 10.157603 10.380053 7.884973 7.587375 11.920925 11.719858 6.763283 7.110238 12.911181 12.735025 5.469596 5.047243 14.253626 14.415030 4.501156 15.460806 15.316060 3.155812 2.605736 16.936808 16.804089 2.554941 3.112050 18.018541 17.896447 0.000000 4.783881 9.260171 10.426974 7.859320 11.805531 6.747936 13.001193 5.316855 14.364579 4.276690 15.578578 2.831360 16.931221 2.197160 18.157709 1.106321 19.496479 9.408978 9.485010 10.472168 10.391357 7.812455 7.918824 11.921500 11.983707 7.050486 6.945879 12.972206 13.038390 5.234990 5.410913 14.513142 14.457763 4.799388 15.553807 15.610804 2.611663 3.163399 17.009570 17.060953 3.108689 2.544559 18.133330 18.183972 1.786664 0.000000 5.300175 9.939056 11.213538 8.640073 12.513577 7.373194 13.791174 6.086032 15.090907 4.786385 16.371087 3.527504 17.670160 2.200028 18.952395 1.105135 20.244320 10.102409 9.974639 11.232223 11.335980 8.797591 8.670351 12.645686 12.542413 7.419565 7.580207 13.890880 13.804801 6.292046 6.147164 15.116428 15.199902 4.919194 16.454742 16.382629 3.815728 3.805679 17.763163 17.695434 2.527751 2.532196 19.021532 18.960647 1.786699 1.785579 0.000000 15.872811 10.426988 9.246797 11.792412 7.864258 12.993247 6.727861 14.338882 5.319764 15.579964 4.285984 16.892902 2.844733 18.144105 2.198181 19.423625 1.106543 10.511391 10.372645 9.338463 9.505015 11.998482 11.862425 7.979498 7.789875 12.952481 13.065932 7.077338 6.852218 14.528331 14.382705 5.205525 5.494814 15.509938 4.816041 4.476041 17.098253 16.809555 3.164964 2.618850 18.040637 18.310507 3.108268 2.547408 19.394216 19.649794 20.307782 0.000000 15.711658 10.423651 9.238327 11.782761 7.860194 12.991571 6.721439 14.328919 5.315842 15.587560 4.282150 16.902801 2.841610 18.180557 2.197765 19.461496 1.106466 10.360918 10.525539 9.494694 9.324570 11.850270 11.979829 7.777136 7.989628 13.078976 12.949172 6.841358 7.071800 14.401556 14.474591 5.499155 5.195636 15.616450 4.470640 4.813500 17.007853 16.903663 2.613001 3.164037 18.172253 18.270294 2.548551 3.108167 19.504575 19.599526 20.361659 1.785588 0.000000 16.717603 11.251386 9.945519 12.526630 8.673934 13.827235 7.363718 15.095342 6.100533 16.417464 4.782418 17.667383 3.540664 18.991821 2.205281 20.211616 1.105709 11.340874 11.345603 10.019512 10.024608 12.593615 12.579199 8.788729 8.795310 13.905173 13.908611 7.467422 7.466859 15.172827 15.120763 6.269869 6.264602 16.450314 4.939446 4.940853 17.779595 17.564758 3.817874 3.821012 18.971380 19.172444 2.529740 2.532025 20.164658 20.358931 21.143388 1.787425 1.787442 0.000000 C16H33Cl 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 0 227.62419999999992 AuxInfo=1/0/N:17,16,15,14,13,11,9,7,5,3,2,4,6,12,8,10,1/rA:50ClCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;s12;s13;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0627049 0.0546105 0.0537146 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= 14878 NPrTT= 71331 LenC2= 10294 LenP2D= 31234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.07D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 215 216 216 217 217 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1088.09636769148 -1088.25872910276 -0.162361411285 -1088.58961248014 -0.330883377378 -1088.58737754906 0.002234931078 -1088.59209046532 -0.004712916263 -1088.59219289730 -0.000102431974 -1088.59219973380 -0.000006836505 -1088.59251693318 -0.000317199372 -1088.59251708910 -0.000000155923 -1088.59251709662 -0.000000007519 -1088.59251712599 -0.000000029378 -1088.59251712764 -0.000000001643 -1088.59251712773 -0.000000000095 -1088.59251712772 0.000000000016 -1088.59251713 14 1.083584930729e+03 -4.952994610975e+03 1.578980585087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088548. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.68D+02 2.51D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.09D+01 7.75D-01. 150 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.52D-02 2.66D-02. 147 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 5.01D-06 1.56D-04. 51 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.36D-10 7.01D-07. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.59D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 651 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.363 -2.822 166.163 0.127 -0.590 147.649 269.266 3.223 294.637 -0.711 -11.835 259.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2738.700S Thu May 4 21:53:23 2017 -100.66866 -9.95721 -9.90212 -9.90203 -9.89148 -9.88821 -9.88709 -9.88431 -9.88418 -9.88336 -9.88246 -9.88246 -9.88215 -9.88183 -9.88168 -9.88150 -9.87626 -9.14748 -6.97252 -6.96001 -6.95990 -0.77090 -0.72906 -0.71918 -0.70484 -0.70168 -0.68213 -0.65970 -0.63835 -0.61386 -0.58388 -0.55356 -0.52955 -0.51782 -0.51465 -0.51018 -0.50476 -0.50313 -0.43371 -0.42499 -0.41640 -0.40438 -0.39616 -0.39192 -0.38595 -0.37639 -0.37000 -0.36536 -0.35931 -0.35259 -0.34647 -0.33387 -0.33267 -0.32915 -0.31639 -0.31451 -0.30431 -0.30252 -0.29717 -0.29326 -0.28977 -0.28537 -0.28374 -0.27894 -0.27745 -0.27499 -0.27241 -0.27231 -0.26872 -0.26763 -0.24789 -0.23867 -0.23770 -0.02233 0.08371 0.08613 0.08785 0.08883 0.09277 0.09360 0.10086 0.10617 0.11511 0.11767 0.12939 0.13135 0.13861 0.13981 0.14584 0.15016 0.15142 0.15518 0.15897 0.16016 0.16569 0.16727 0.17114 0.17269 0.17810 0.18188 0.18291 0.18846 0.18958 0.19161 0.19435 0.19600 0.19945 0.20305 0.20362 0.20888 0.21149 0.22205 0.22638 0.23011 0.23159 0.23923 0.23949 0.24277 0.24861 0.25043 0.26137 0.27100 0.27587 0.27650 0.28204 0.28481 0.29837 0.30719 0.30915 0.31034 0.31186 0.31419 0.31687 0.32226 0.32562 0.33309 0.34773 0.34841 0.35442 0.35818 0.37329 0.37526 0.38554 0.39082 0.39411 0.40381 0.41700 0.42164 0.42928 0.44538 0.45827 0.46535 0.47253 0.47303 0.48205 0.49252 0.50113 0.50865 0.51457 0.51995 0.53386 0.53838 0.55019 0.55804 0.56258 0.56550 0.59161 0.63307 0.66847 0.67773 0.74857 0.76116 0.76809 0.83288 0.84663 0.86250 0.86997 0.89462 0.91859 0.94088 0.94410 0.95573 0.96266 0.96766 0.97111 0.98520 0.99173 0.99644 1.00704 1.01281 1.02400 1.02879 1.03108 1.05091 1.06329 1.08017 1.08668 1.08907 1.09907 1.10788 1.11992 1.12859 1.14393 1.15361 1.16167 1.16708 1.17602 1.17785 1.18326 1.18464 1.18700 1.19464 1.20311 1.21195 1.24025 1.24577 1.29360 1.35058 1.35772 1.40511 1.45631 1.51727 1.57651 5.92674 5.95718 5.96856 8.71258 22.46483 22.50531 22.54718 22.56876 22.57990 22.60011 22.62009 22.63502 22.64670 22.65959 22.66952 22.67570 22.68668 22.69309 22.69649 22.69732 217.58751 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 Cl 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 -0.116070 -0.389520 -0.386805 -0.385550 -0.386219 -0.371321 -0.384867 -0.360055 -0.382023 -0.342420 -0.372924 -0.329181 -0.353277 -0.349405 -0.356836 -0.696888 -0.696710 0.199374 0.193719 0.192641 0.194469 0.197829 0.189947 0.194904 0.193259 0.189042 0.224650 0.193022 0.192536 0.229410 0.192240 0.191696 0.192351 0.255411 0.189224 0.189160 0.221914 0.188226 0.187782 0.187507 0.190832 0.225252 0.194652 0.194651 0.205960 0.214000 0.220263 0.209603 0.209755 0.214792 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 Cl C C C C C C C C C C C C C C C C -0.116070 0.003573 0.000305 0.002225 0.001944 0.042370 0.000691 0.061595 0.002024 -0.087009 0.005459 0.080959 0.022012 0.066679 0.032467 -0.056665 -0.062560 0.00000 -1.23335558e-01 -9.36606706e-01 2.38026915e-01 2.43362631e+02 -2.82185869e+00 1.66162674e+02 1.27117561e-01 -5.90211456e-01 1.47649042e+02 -24.5280 -6.1600 -0.0030 -0.0024 0.0007 6.6555 7.1942 8.1251 23.3399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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