Gaussian 09 GINC-KIMIK2025 CBGUSER 000227170 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,14,17,18,20,21,5,1,3,2,4/E:(13,14)(15,16)(18,20)(19,21)/CRV:15.3,16.3,19.1,21.1/rA:52OOO1O1NCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s5s12;s13;s15;s5;s5;s16;s1s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32136.inp" -scrdir="/scratch/" chk=000227170.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227170 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 16 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 51 21 52 20 21 14 17 18 7 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 38 39 16 40 41 19 42 43 20 44 45 21 46 47 48 49 50 1.3573 0.9809 1.3573 0.981 1.2246 1.2245 1.4577 1.4641 1.4642 1.5314 1.5303 1.0972 1.0972 1.5312 1.097 1.0972 1.5311 1.0965 1.0967 1.5311 1.0965 1.0963 1.5319 1.0968 1.0962 1.5316 1.097 1.0972 1.5297 1.0956 1.0978 1.5302 1.0971 1.0973 1.098 1.0981 1.5294 1.0965 1.0968 1.5203 1.0963 1.0962 1.5036 1.0967 1.0965 1.5037 1.0968 1.0948 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 14 14 17 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 5 5 5 12 12 38 13 13 13 16 16 40 15 15 15 19 19 42 5 5 5 20 20 44 5 5 5 21 21 46 16 16 16 48 48 49 1 1 3 2 2 4 1 2 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 51 52 17 18 18 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 19 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 3 17 17 4 18 18 111.8881 111.8929 110.6261 110.6311 110.2698 113.4292 108.8938 109.0796 109.4307 109.0436 106.7473 113.4413 109.1457 108.8077 109.3886 109.0833 106.7564 111.223 109.5611 109.3866 109.7573 109.6204 107.2042 111.0838 109.6813 109.5398 109.4242 109.8007 107.2298 111.2095 109.5218 109.0577 109.6283 110.0708 107.2656 113.4219 109.442 109.0448 109.0005 108.9594 106.7561 113.1239 109.6542 108.806 111.1326 107.9289 105.8985 113.4253 109.1545 108.7962 109.3947 109.1038 106.749 111.9439 110.9934 111.3307 106.5693 109.8578 105.8661 111.1976 109.5793 109.4242 109.8597 109.5221 107.1692 111.4993 109.9082 109.8259 109.0331 109.2462 107.2259 108.6618 111.5563 112.1718 110.4975 105.7461 108.0578 108.6584 111.4895 112.9391 110.4666 105.4006 107.7203 110.9924 111.0068 110.2693 108.3076 108.0815 108.0769 123.2045 112.9505 123.816 123.2071 112.9463 123.8176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 52 52 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 13 13 13 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 5 5 44 44 45 45 5 5 46 46 47 47 1 1 2 2 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 21 21 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 17 4 18 12 38 39 12 38 39 20 44 45 20 44 45 21 46 47 21 46 47 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 5 38 39 5 38 39 5 38 39 16 40 41 16 40 41 16 40 41 19 42 43 19 42 43 19 42 43 48 49 50 48 49 50 48 49 50 1 3 1 3 1 3 2 4 2 4 2 4 0.6861 178.7923 0.6834 178.7916 -159.1415 -40.2005 77.4586 78.3621 -162.6969 -45.0378 77.2956 -44.765 -166.1569 -159.9974 77.942 -43.4499 -157.2966 80.727 -40.7275 79.9992 -41.9772 -163.4316 -176.9671 60.7869 -55.3577 60.9246 -61.3213 -177.466 -55.2204 -177.4664 66.389 -178.7089 59.7692 -57.4757 -56.8997 -178.4215 64.3335 59.5244 -61.9975 -179.2425 177.1012 56.0077 -61.4277 -60.7878 178.1187 60.6834 55.6459 -65.4476 177.1171 178.8492 -59.826 57.2805 -59.7434 61.5814 178.6878 57.753 179.0778 -63.8157 179.0944 -58.9558 57.4858 -59.6612 62.2886 178.7302 57.7761 179.7258 -63.8326 177.1065 -58.2277 57.1707 55.844 -179.4902 -64.0918 -61.9176 62.7483 178.1466 -176.9653 60.7855 -55.3487 60.8393 -61.4099 -177.5441 -55.3089 -177.5581 66.3077 59.2522 -62.2712 -176.5215 -64.6067 173.8699 59.6196 179.6886 58.1652 -56.0851 177.0479 -61.3057 55.9293 -60.8363 60.8101 178.0451 55.6035 177.2499 -65.5151 -178.4381 -57.4118 60.3227 60.0791 -178.8946 -61.1601 -57.3769 63.6494 -178.6161 -60.1601 60.3539 -179.9013 178.3044 -61.1817 58.5631 61.416 -178.0701 -58.3252 -148.2526 29.8401 -25.5502 152.5425 91.1445 -90.7628 -148.2595 29.8353 -25.6623 152.4325 90.4278 -91.4774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 312 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 52 52 52 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= 17766 NPrTT= 88105 LenC2= 12754 LenP2D= 38700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.12D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00147 0.00334 0.00346 0.00350 0.00355 0.00355 0.00359 0.00366 0.00375 0.00376 0.00497 0.00540 0.00745 0.00836 0.00964 0.01929 0.02219 0.02263 0.03394 0.03440 0.03442 0.03443 0.03444 0.03457 0.03463 0.03471 0.03535 0.03624 0.03937 0.04136 0.04359 0.04754 0.04794 0.04801 0.04803 0.04803 0.04806 0.04810 0.04814 0.04847 0.04882 0.05165 0.05245 0.05474 0.05541 0.05623 0.06459 0.06670 0.08368 0.08421 0.08449 0.08460 0.08464 0.08468 0.08470 0.08473 0.08486 0.08530 0.09553 0.10209 0.10406 0.12250 0.12271 0.12277 0.12297 0.12302 0.12303 0.12304 0.12307 0.12362 0.12492 0.13052 0.13740 0.13820 0.15897 0.16000 0.16017 0.16022 0.16060 0.19261 0.19487 0.20998 0.21704 0.21875 0.21886 0.21907 0.21909 0.21910 0.21914 0.21924 0.22410 0.22761 0.23828 0.24645 0.25136 0.25558 0.27040 0.29198 0.29248 0.29287 0.29303 0.29322 0.29355 0.29399 0.29457 0.29636 0.29861 0.29937 0.30694 0.32514 0.33700 0.33836 0.33905 0.33964 0.33983 0.33987 0.33992 0.33995 0.33999 0.34008 0.34016 0.34021 0.34030 0.34038 0.34047 0.34063 0.34070 0.34078 0.34090 0.34098 0.34100 0.34103 0.34154 0.34215 0.34247 0.34279 0.34285 0.34308 0.34719 0.34912 0.37286 0.40186 0.44571 0.47987 0.51226 0.51412 0.53607 0.93446 0.94893 RFO step: Lambda=-1.36247736D-07. 1 2 3 0.00237012 0.00000275 0.00000000 0.00000134 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.65883 1.88085 2.65400 1.88147 2.35563 2.35789 2.81655 2.77516 2.77157 2.92013 2.92056 2.09751 2.09746 2.92040 2.09850 2.09851 2.91875 2.09951 2.09969 2.92031 2.09802 2.09808 2.91749 2.09486 2.09147 2.92069 2.09831 2.09828 2.91905 2.09831 2.09745 2.92039 2.09820 2.09828 2.08509 2.11771 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-0.00080 -0.00039 -0.00034 -0.00079 -0.00038 0.00004 0.00004 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00013 0.00015 0.00014 0.00011 0.00013 0.00012 0.00013 0.00015 0.00014 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 0.00433 0.00464 0.00461 0.00492 0.00467 0.00498 -0.00158 -0.00236 -0.00169 -0.00247 -0.00173 -0.00251 2.65879 1.88090 2.65363 1.88151 2.35569 2.35808 2.81638 2.77516 2.77160 2.92014 2.92056 2.09752 2.09746 2.92042 2.09852 2.09852 2.91883 2.09951 2.09971 2.92034 2.09803 2.09809 2.91744 2.09484 2.09146 2.92066 2.09833 2.09829 2.91930 2.09832 2.09742 2.92042 2.09821 2.09828 2.08512 2.11783 2.92145 2.09834 2.09828 2.91806 2.09635 2.09627 2.87972 2.11675 2.08691 2.88154 2.12143 2.08439 2.09110 2.09109 2.08957 1.90253 1.90740 1.99075 1.96844 1.97696 1.97944 1.90882 1.90771 1.90578 1.90550 1.85229 1.97848 1.90763 1.90693 1.90666 1.90641 1.85357 1.97388 1.90494 1.90500 1.91133 1.91180 1.85297 1.97921 1.90643 1.90648 1.90689 1.90739 1.85322 1.96890 1.91657 1.92439 1.90290 1.90386 1.84282 1.97896 1.90689 1.90696 1.90664 1.90669 1.85350 1.98158 1.91342 1.91438 1.93589 1.87109 1.84174 1.97921 1.90672 1.90649 1.90683 1.90696 1.85341 1.98586 1.86738 1.93735 1.88174 1.91345 1.87331 1.97871 1.90824 1.90797 1.90555 1.90569 1.85349 1.97251 1.90476 1.90470 1.91217 1.91190 1.85401 1.98260 1.98672 1.90594 1.86772 1.84829 1.86400 1.99469 1.98765 1.90574 1.86022 1.86411 1.84148 1.93664 1.93669 1.94750 1.87748 1.88123 1.88150 2.12956 1.90157 2.25206 2.13090 1.90898 2.24304 0.02531 -3.11814 -0.00798 3.11083 -2.76119 -0.68485 1.35384 1.23457 -2.97228 -0.93359 1.19217 -0.95137 -3.03243 -2.80776 1.33188 -0.74917 -2.80993 1.32935 -0.72369 1.17894 -0.96497 -3.01801 3.14027 1.00896 -1.01244 1.00857 -1.12274 3.13905 -1.01238 3.13949 1.11809 3.13008 0.99787 -1.02025 -1.01972 3.13126 1.11313 0.99832 -1.13389 3.13118 3.13543 1.00421 -1.01585 -1.01590 3.13606 1.11600 1.00467 -1.12655 3.13657 3.13776 -1.01903 1.00446 -1.01679 1.10960 3.13310 1.00871 3.13510 -1.12459 3.13969 -1.01242 1.00850 -1.01253 1.11854 3.13946 1.00829 3.13936 -1.12290 3.09842 -1.00888 1.00576 0.96433 3.14021 -1.12834 -1.03997 1.13591 -3.13264 3.14047 1.00911 -1.01135 1.00926 -1.12210 3.14063 -1.01138 3.14045 1.11999 1.03674 -1.03138 -3.06545 -1.12697 3.08809 1.05402 -3.12936 1.08571 -0.94837 3.13978 -1.01292 1.00931 -1.01211 1.11838 3.14061 1.00867 3.13916 -1.12180 -3.14024 -1.00800 1.01110 1.01096 -3.13999 -1.12089 -1.00850 1.12373 -3.14035 -1.04362 1.04269 3.14132 3.11149 -1.08538 1.01324 1.08419 -3.11268 -1.01406 3.13649 -0.00713 -0.93900 2.20057 1.04486 -2.09876 2.94298 -0.22328 -1.12858 1.98833 0.83350 -2.33277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000016 0.009420 0.002370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.355608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 51 21 52 20 21 14 17 18 7 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 38 39 16 40 41 19 42 43 20 44 45 21 46 47 48 49 50 1.407 0.9953 1.4044 0.9956 1.2465 1.2477 1.4905 1.4685 1.4667 1.5453 1.5455 1.11 1.1099 1.5454 1.1105 1.1105 1.5445 1.111 1.1111 1.5454 1.1102 1.1103 1.5439 1.1086 1.1068 1.5456 1.1104 1.1104 1.5447 1.1104 1.1099 1.5454 1.1103 1.1104 1.1034 1.1206 1.5459 1.1104 1.1104 1.5442 1.1093 1.1093 1.5239 1.1201 1.1043 1.5249 1.1225 1.103 1.1066 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 21 14 14 17 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 5 5 5 12 12 38 13 13 13 16 16 40 15 15 15 19 19 42 5 5 5 20 20 44 5 5 5 21 21 46 16 16 16 48 48 49 1 1 3 2 2 4 1 2 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 51 52 17 18 18 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 19 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 3 17 17 4 18 18 109.0083 109.2732 114.041 112.8034 113.2584 113.4149 109.3695 109.2991 109.1961 109.1744 106.1285 113.3589 109.3038 109.2537 109.2463 109.2276 106.2011 113.0954 109.1406 109.1491 109.5082 109.5446 106.1665 113.4001 109.2282 109.2362 109.2541 109.2868 106.1822 112.8142 109.8039 110.2638 109.02 109.0867 105.5896 113.3861 109.2558 109.263 109.242 109.2449 106.1977 113.5321 109.6333 109.679 110.9316 107.2059 105.5186 113.4032 109.2461 109.2324 109.2532 109.2609 106.1922 113.7761 106.977 110.9994 107.8115 109.6453 107.3489 113.3716 109.3335 109.3184 109.1806 109.1886 106.1976 113.0173 109.1352 109.1323 109.5578 109.5436 106.2268 113.5987 113.8132 109.2218 107.0168 105.8893 106.7984 114.2649 113.895 109.1996 106.5927 106.7971 105.5106 110.963 110.9648 111.5844 107.5711 107.7846 107.8005 122.0175 108.9488 129.0335 122.0975 109.3739 128.5143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 51 51 52 52 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 13 13 13 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 5 5 44 44 45 45 5 5 46 46 47 1 1 2 2 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 20 20 21 21 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 3 17 4 18 12 38 39 12 38 39 20 44 45 20 44 45 21 46 47 21 46 47 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 5 38 39 5 38 39 5 38 39 16 40 41 16 40 41 16 40 41 19 42 43 19 42 43 19 42 43 48 49 50 48 49 50 48 49 50 1 3 1 3 1 3 2 4 2 4 2 1.4096 -178.713 -0.4455 178.2903 -158.2687 -39.3229 77.4941 70.6907 -170.3635 -53.5465 68.3945 -54.417 -173.6542 -160.788 76.4005 -42.8367 -160.9451 76.2135 -41.4313 67.6233 -55.2181 -172.8629 179.9626 57.8406 -57.9759 57.8187 -64.3034 179.8801 -57.973 179.905 64.0885 179.293 57.1327 -58.4939 -58.4666 179.373 63.7464 57.1593 -65.0011 179.3723 179.6263 57.5213 -58.2207 -58.2196 179.6754 63.9333 57.5503 -64.5547 179.7032 179.8348 -58.3447 57.5953 -58.2108 63.6098 179.5498 57.8431 179.6636 -64.3964 179.8989 -58.0011 57.7898 -58.0105 64.0895 179.8804 57.7741 179.8741 -64.335 177.4858 -57.8293 57.592 55.2239 179.9089 -64.6699 -59.6158 65.0691 -179.5096 179.9054 57.7863 -57.9756 57.7977 -64.3214 179.9167 -57.9754 179.9055 64.1436 59.4315 -59.0369 -175.6043 -64.5509 176.9806 60.4132 -179.2794 62.2521 -54.3153 179.8938 -58.0383 57.8267 -57.991 64.0769 179.9419 57.7907 179.8586 -64.2764 -179.9297 -57.7627 57.9236 57.9173 -179.9157 -64.2294 -57.7903 64.3767 -179.937 -59.7936 59.7446 179.9862 178.2764 -62.1854 58.0562 62.1224 -178.3393 -58.0978 179.4595 -0.6744 -54.065 125.8011 59.5984 -120.5355 168.7109 -12.6579 -64.5665 114.0647 47.8551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,14,17,18,20,21,5,1,3,2,4/E:(13,14)(15,16)(18,20)(19,21)/CRV:15.3,16.3,19.1,21.1/rA:52OOO1O1NCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s5s12;s13;s15;s5;s5;s16;s1s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5220781 0.0626087 0.0604260 -10.03507 -10.03368 -9.94066 -9.94035 -9.91630 -9.88073 -9.87457 -9.87179 -9.86991 -9.86955 -9.86882 -9.86740 -9.86702 -9.86660 -9.86471 -9.86086 -1.03966 -1.03746 -0.95060 -0.94809 -0.87003 -0.72785 -0.72020 -0.70843 -0.70512 -0.68390 -0.66006 -0.63780 -0.60885 -0.58127 -0.57772 -0.55077 -0.52732 -0.50857 -0.50607 -0.49810 -0.49793 -0.47346 -0.46650 -0.44926 -0.43402 -0.42428 -0.41412 -0.41157 -0.41122 -0.40140 -0.39362 -0.39196 -0.38387 -0.37481 -0.36939 -0.36263 -0.35665 -0.35364 -0.34855 -0.33888 -0.33318 -0.33109 -0.32697 -0.31603 -0.31231 -0.30802 -0.29185 -0.28916 -0.28256 -0.28153 -0.27789 -0.27370 -0.27049 -0.26948 -0.26568 -0.26468 -0.26271 -0.25948 -0.23577 -0.23085 -0.22724 -0.17374 -0.05041 -0.03683 0.03473 0.03861 0.07431 0.08810 0.09534 0.09717 0.09888 0.10417 0.10534 0.11496 0.12122 0.12394 0.12747 0.13357 0.14037 0.14901 0.15227 0.15476 0.15627 0.15890 0.16076 0.16876 0.17089 0.17408 0.17689 0.17965 0.18385 0.18841 0.19015 0.19191 0.19586 0.20401 0.20997 0.21308 0.21623 0.21802 0.22043 0.22315 0.22741 0.22796 0.23647 0.24247 0.24542 0.24994 0.25238 0.25733 0.26308 0.26475 0.27060 0.27915 0.28560 0.28762 0.29591 0.30531 0.31427 0.31538 0.31699 0.31880 0.32387 0.32550 0.33232 0.33882 0.34566 0.35293 0.35790 0.36782 0.37218 0.37668 0.38772 0.39216 0.39511 0.39933 0.40238 0.40543 0.41228 0.42922 0.43739 0.44308 0.44453 0.45663 0.46514 0.47748 0.48928 0.49287 0.50699 0.51080 0.51487 0.51762 0.53126 0.53589 0.54096 0.54548 0.55113 0.55784 0.56759 0.58657 0.60050 0.60489 0.60979 0.63512 0.64110 0.66195 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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 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 51 H 1S 2S 52 H 1S 2S 1 3.1026 0.0150 1.5660 3.4755 -116.3634 -116.3284 -129.8328 1.8813 -0.1136 -1.3801 4.4781 4.5132 -8.9913 1.8813 -0.1136 -1.3801 246.9813 -11.4054 -20.2122 92.2891 6.2675 -38.6737 58.4379 2.5814 -39.2366 -4.0583 -21449.3064 -1236.8929 -1053.8183 243.9118 -271.6292 -27.5327 -7.9406 -118.8761 -12.4819 -3489.8366 -3522.8798 -363.0198 -94.4147 -229.9034 34.7863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,14,17,18,20,21,5,1,3,2,4/E:(13,14)(15,16)(18,20)(19,21)/CRV:15.3,16.3,19.1,21.1/rA:52OOO1O1NCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s5s12;s13;s15;s5;s5;s16;s1s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4753994 0.0600168 0.0577926 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= 253 253 253 253 254 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17766 NPrTT= 88105 LenC2= 12554 LenP2D= 38001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.18D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -982.006800113149 -982.216480970263 -0.209680857114 -982.337840655609 -0.121359685346 -981.370583236047 0.967257419562 -982.573009612898 -1.202426376851 -982.647472264054 -0.074462651156 -982.652481091911 -0.005008827858 -982.652655044911 -0.000173953000 -982.652669151567 -0.000014106656 -982.652677749977 -0.000008598410 -982.652687209734 -0.000009459757 -982.652687503505 -0.000000293771 -982.652687415125 0.000000088380 -982.652687579397 -0.000000164272 -982.652687596489 -0.000000017093 -982.652687596801 -0.000000000312 -982.652687596813 -0.000000000012 -982.652687597 17 9.791035927362e+02 -5.562312133271e+03 1.966330666211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 983040000 MDV= 293533375 LenX= 293533375 LenY= 293458950 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22066401e+00 5.89639740e-03 6.16104053e-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 8 8 8 8 7 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 0.030365698 -0.015270669 0.005804807 0.026742862 0.018160779 0.011834021 -0.032435569 -0.006664153 -0.017125181 -0.024976315 0.000519295 -0.029132749 0.007345458 0.006467642 0.002942076 -0.003828746 0.002272750 0.003006786 0.003767745 -0.003515039 -0.003409783 0.000307117 -0.003366137 -0.007253897 -0.001443123 0.002781381 0.007598115 -0.000962861 0.006673259 0.005266047 -0.001953423 -0.001477012 -0.005771845 -0.000540089 -0.004609561 -0.001583432 0.002913287 0.002312469 0.004917057 -0.015703585 -0.005599250 0.008972067 0.004822488 -0.003813330 -0.008191690 -0.001424871 0.002168442 0.005497015 -0.002205914 0.001243453 -0.002616604 0.000440337 0.000629057 -0.004899691 -0.006166856 -0.000573585 -0.003001005 -0.001382175 0.012456000 0.009447436 0.000848291 -0.013410139 0.008182345 0.002828292 0.002845552 -0.006748767 0.000394925 -0.007567493 -0.002716672 -0.000736908 0.007912046 0.002260649 -0.002324600 -0.003146811 0.007583655 -0.002575050 -0.003529043 0.007923669 -0.000131093 0.008082071 0.002919166 0.000838564 -0.007776835 -0.002659438 0.001228836 0.003250145 -0.007559275 0.000862945 -0.006848058 -0.002954815 0.004120731 0.000533683 -0.005339970 -0.000720645 -0.003444569 0.007585043 -0.000118259 0.007779491 0.002727763 0.000165887 0.008859441 0.001452761 -0.000931498 -0.003231997 0.007579204 -0.000197431 -0.007756225 -0.002638783 0.001153239 0.003171712 -0.007432683 0.001375973 -0.004820975 -0.005579881 0.009924027 0.001476583 0.010757567 -0.002544674 -0.003287082 0.007170134 -0.000372548 0.007662108 0.002543132 0.003572327 0.002673904 -0.006723944 0.001353706 -0.007487353 -0.002659511 0.011037032 -0.004884463 0.003951757 0.002395545 0.006839810 -0.002535014 0.010356667 0.005610480 0.005189950 -0.005123976 -0.002772090 0.007016789 -0.002637896 -0.002770150 0.006333353 -0.000807321 0.006967078 0.002129573 -0.007588927 -0.000191535 -0.003606110 -0.005991708 -0.007547279 -0.006747847 -0.003335918 0.006012207 -0.009703351 0.032435569 0.007738620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.676976380056 -982.677005519027 -0.000029138971 -982.677005426112 0.000000092914 -982.677005640195 -0.000000214083 -982.677005715154 -0.000000074958 -982.677005721190 -0.000000006037 -982.677005721392 -0.000000000202 -982.677005721397 -0.000000000005 -982.677005721426 -0.000000000029 -982.677005721 9 9.777199600344e+02 -5.490866696636e+03 1.931312220697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 983040000 MDV= 293533375 LenX= 293533375 LenY= 293458950 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819947 -18.811268 -18.779131 -18.770431 -14.005858 -10.048760 -10.040377 -9.952008 -9.943346 -9.921770 -9.890033 -9.882221 -9.879163 -9.878662 -9.878383 -9.877491 -9.877250 -9.877078 -9.875657 -9.874565 -9.872037 -1.027139 -1.018347 -0.947949 -0.939126 -0.857754 -0.724256 -0.716097 -0.705083 -0.700956 -0.680091 -0.657614 -0.635631 -0.607304 -0.576458 -0.566258 -0.546434 -0.524092 -0.507152 -0.505028 -0.499666 -0.498015 -0.467600 -0.458874 -0.440231 -0.430117 -0.421378 -0.420807 -0.412834 -0.410609 -0.400005 -0.393410 -0.388037 -0.381731 -0.373594 -0.365328 -0.362242 -0.354962 -0.353035 -0.344816 -0.344496 -0.337010 -0.334206 -0.329050 -0.319351 -0.314436 -0.309231 -0.294818 -0.291216 -0.286597 -0.280946 -0.277979 -0.276518 -0.274532 -0.271662 -0.267664 -0.266633 -0.263990 -0.262157 -0.245311 -0.242906 -0.234463 -0.176122 -0.060987 -0.051577 0.028452 0.036390 0.066924 0.086183 0.090956 0.092852 0.094880 0.098987 0.106868 0.109791 0.116029 0.118644 0.123831 0.128307 0.134227 0.137813 0.143894 0.145922 0.148983 0.151821 0.155161 0.161499 0.165486 0.170790 0.170982 0.173455 0.177961 0.180246 0.182548 0.184538 0.186702 0.193052 0.199258 0.202783 0.205274 0.205536 0.207910 0.210802 0.213171 0.224163 0.226197 0.233892 0.235329 0.240367 0.245968 0.246339 0.251439 0.255679 0.263141 0.267856 0.273370 0.283857 0.286459 0.295471 0.298419 0.310453 0.314185 0.315625 0.316353 0.320834 0.323731 0.331712 0.337473 0.344937 0.348239 0.353985 0.358937 0.366450 0.373443 0.378380 0.385966 0.389769 0.394658 0.398485 0.401598 0.413237 0.427859 0.435358 0.444530 0.447057 0.459466 0.470725 0.477638 0.481408 0.492616 0.497735 0.503138 0.509046 0.512367 0.519196 0.524382 0.528098 0.540119 0.556948 0.565888 0.571371 0.594553 0.603428 0.608400 0.622016 0.632005 0.638506 0.652225 0.681920 0.723487 0.743416 0.756343 0.778477 0.792964 0.814781 0.832896 0.840243 0.848642 0.860509 0.867568 0.869038 0.882626 0.892721 0.903448 0.932429 0.944678 0.961062 0.963768 0.970648 0.976527 0.980105 0.988344 0.999855 1.004214 1.014403 1.024516 1.029370 1.039502 1.055346 1.058472 1.071745 1.088091 1.088537 1.116272 1.122434 1.128067 1.147374 1.150784 1.163372 1.172320 1.180416 1.182992 1.185631 1.188583 1.197914 1.201441 1.225430 1.238287 1.282666 1.335618 1.342709 1.361024 1.378715 1.431403 1.505678 1.529429 1.555096 1.568181 1.582069 1.677411 1.710390 22.370097 22.395442 22.490031 22.533824 22.558075 22.580779 22.602546 22.618445 22.622692 22.641226 22.658038 22.673378 22.687207 22.698677 22.702605 22.705758 31.530036 41.440634 41.448378 41.512276 41.531960 29.116210 29.116222 29.117071 29.116950 22.049319 15.957548 15.957650 15.956252 15.956054 15.958325 15.957682 15.958935 15.958438 15.958247 15.957999 15.958280 15.957917 15.958155 15.957989 15.957738 15.957798 2.510683 2.510532 2.853844 2.856137 1.779229 1.317848 1.343263 1.583343 1.365767 1.408691 1.500099 1.526126 1.497057 1.536912 1.857754 1.567367 1.553597 1.361985 1.257224 1.203424 1.343462 1.424988 1.395044 1.406813 1.699224 1.333894 1.463344 1.583167 1.388387 1.241788 1.607307 1.288803 1.158476 1.036351 1.238733 1.286024 1.233341 1.352120 1.387919 1.887959 2.122779 1.270401 1.286562 1.349608 1.184564 1.172787 1.246288 1.139234 2.371657 1.375581 1.792417 1.624043 1.295526 1.210539 1.172148 1.064706 1.018512 1.017930 2.185693 1.807894 2.432106 1.730199 2.268561 2.273734 1.622925 1.589829 1.345805 1.150401 1.007840 1.007465 0.978322 1.054514 1.255148 1.588637 1.384905 1.168639 1.379553 1.853758 1.471319 1.271989 1.127024 1.254854 1.659788 1.361622 0.865012 1.385728 1.447690 1.344994 1.253560 1.471523 1.281038 1.313870 1.124776 0.980901 1.282025 1.613284 1.374573 1.144939 1.259879 1.302058 1.213131 1.243828 1.220673 1.452519 1.342623 1.436201 1.488620 1.436944 1.548062 1.489702 1.398300 1.664354 1.479361 1.654704 1.471792 1.265415 1.494647 1.484427 1.511240 1.836383 1.042525 1.159073 1.224972 1.395464 1.495619 1.376451 1.834384 1.898176 2.011152 1.464911 1.718301 1.664033 2.151683 1.931402 2.013510 1.712580 1.619548 1.864056 1.788266 2.223546 2.386552 1.846454 1.786766 2.071391 1.813794 2.275721 2.653394 2.429013 2.623258 2.248340 2.401162 1.844621 2.789233 2.339957 2.404646 2.249311 2.357383 1.297764 1.245148 2.126745 2.378063 2.359935 2.373710 2.301904 2.054517 2.540710 2.444718 2.095771 2.614795 2.651153 2.658729 2.652601 2.657156 2.402253 2.621741 2.802936 2.940645 2.888033 2.658673 3.046895 2.940657 2.629064 2.951128 3.063299 2.790560 3.059712 2.856304 2.908085 2.642057 2.861503 3.096927 2.929405 2.751775 3.070928 3.000460 2.604107 2.983634 2.940275 2.741270 2.632986 2.600418 2.582804 2.626015 2.608010 2.582420 2.634045 2.624833 2.635818 2.578425 2.665827 2.587032 2.643653 2.640775 2.614843 2.623688 2.650632 2.750534 2.714972 2.826069 2.810367 2.842558 2.850995 2.842115 2.902074 3.901249 4.747221 4.306294 3.387729 5.157018 5.191218 57.404349 57.403654 57.416312 57.409564 57.401058 57.410628 57.410638 57.394662 57.407222 57.402189 57.394184 57.385246 57.380146 57.375350 57.372770 57.373161 80.072596 105.854991 105.854912 105.843141 105.841911 9.777199600344D+02 PT6356.900S Mon Jan 8 05:32:19 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|51 H 1S|2S|52 H 1S|2S 1.13229 0.85944 0.95207 0.86312 1.21683 1.02326 1.23873 0.42721 0.21486 0.47149 1.13229 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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 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 51 H 1S 2S 52 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|51 H 1S|2S|52 H 1S|2S 1.13237 0.85937 0.95405 0.89145 1.17249 1.07889 1.19150 0.40861 0.29843 0.43200 1.13237 0.85937 0.95431 0.89016 1.26644 1.01646 1.16035 0.51590 0.24334 0.37906 1.13255 0.85914 0.97832 0.85508 1.07632 1.20379 1.09369 0.24562 0.38385 0.39472 1.13255 0.85915 0.97848 0.85589 1.01515 1.27215 1.08631 0.37331 0.42877 0.22495 1.15932 0.83098 0.82390 0.75449 1.11217 0.88115 1.03491 0.27790 0.04318 0.19406 1.17431 0.81421 0.72337 0.61995 0.85916 0.90948 0.88306 0.05395 0.20364 0.14822 1.17431 0.81421 0.72350 0.61810 0.86201 0.90668 0.88174 0.05578 0.19749 0.15072 1.17431 0.81420 0.72275 0.62119 0.86482 0.90421 0.88176 0.05333 0.18626 0.15056 1.17431 0.81421 0.72354 0.61863 0.86028 0.90811 0.88254 0.05379 0.19979 0.14971 1.17428 0.81423 0.72337 0.61811 0.85100 0.91813 0.89100 0.02969 0.19989 0.12916 1.17431 0.81421 0.72361 0.61807 0.86116 0.90745 0.88179 0.05540 0.19684 0.14894 1.17431 0.81418 0.72394 0.62931 0.85555 0.90357 0.89375 0.05089 0.20771 0.17618 1.17431 0.81422 0.72389 0.61761 0.86081 0.90787 0.88216 0.04987 0.19210 0.15001 1.17435 0.81416 0.72901 0.65705 0.89093 0.91993 0.81274 0.12743 0.17299 0.07031 1.17432 0.81423 0.72490 0.61148 0.86042 0.90732 0.88112 0.04770 0.18969 0.14204 1.17431 0.81428 0.72451 0.60687 0.85402 0.91006 0.88436 0.04572 0.18841 0.15429 1.17425 0.81417 0.73145 0.65736 0.87148 0.86873 0.92789 0.12725 0.09655 0.15583 1.17425 0.81418 0.73158 0.65020 0.95451 0.82237 0.88944 0.20194 0.04679 0.13617 1.17427 0.81436 0.72501 0.68392 0.87700 0.91185 0.90930 0.15677 0.22647 0.21816 1.17472 0.81392 0.81461 0.22943 0.81042 0.86339 0.73628 0.07260 0.13850 0.16198 1.17472 0.81392 0.81413 0.22916 0.70116 0.79925 0.91002 0.18548 0.08162 0.10412 0.51370 0.28962 0.51371 0.28993 0.51405 0.29464 0.51399 0.29458 0.51405 0.30123 0.51416 0.30021 0.51386 0.29260 0.51386 0.29264 0.51220 0.28377 0.51156 0.26561 0.51385 0.29504 0.51388 0.29519 0.51616 0.29283 0.51254 0.28052 0.51368 0.29683 0.51367 0.29700 0.51444 0.25237 0.51339 0.29909 0.51358 0.29913 0.51360 0.29936 0.51419 0.29105 0.51421 0.29094 0.50424 0.27125 0.50325 0.20435 0.50320 0.26746 0.50837 0.22173 0.51099 0.27953 0.51099 0.27961 0.51146 0.27402 0.47301 0.14699 0.47212 0.14523 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 O O O O N 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 -0.419170 -0.417753 -0.223072 -0.226695 -0.112072 -0.389346 -0.384547 -0.373392 -0.384911 -0.348868 -0.381780 -0.429388 -0.372835 -0.368881 -0.353230 -0.356826 -0.424961 -0.421417 -0.697099 0.184143 0.186426 0.196679 0.196362 0.191315 0.191426 0.184721 0.185634 0.193531 0.193499 0.204031 0.222826 0.191109 0.190928 0.191014 0.206937 0.189492 0.189331 0.233184 0.187519 0.187284 0.187042 0.194761 0.194855 0.224513 0.292394 0.229339 0.269895 0.209478 0.209399 0.214525 0.380000 0.382652 0.00000 7.49287441e-01 3.86178061e-01 5.95654048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9045 0.9816 1.5140 2.6235 -121.7727 -120.0622 -131.3497 1.9211 5.1591 -1.8053 2.6222 4.3327 -6.9548 1.9211 5.1591 -1.8053 195.2776 17.5050 -13.5322 88.0818 0.4617 10.3054 34.5462 -5.5512 -48.9112 2.9009 -22154.6011 -1429.4755 -1145.3319 298.3376 84.7680 127.7970 -45.0599 -26.2174 19.6529 -3579.5517 -3818.3883 -385.4053 -22.0357 -241.9438 16.0121 0 -982.6770057 3.945E-9 2.915E-5 1.9495197,3.2212238,-5.1707435,1.4282817,3.8356465,-1.3421825 C01 [X(C16H31N1O4)] 0.7492874 0.3861781 0.595654 @ -0.000000850 0.000027635 0.000033628 0.000002932 -0.000121292 -0.000000240 -0.000055177 -0.000011673 -0.000009504 0.000030748 -0.000030567 -0.000133310 0.000007886 -0.000003941 -0.000022311 -0.000010903 0.000003063 0.000004863 0.000013412 -0.000012110 -0.000004111 -0.000001930 -0.000012164 -0.000011752 -0.000006082 0.000009048 0.000019262 -0.000004143 0.000006393 0.000027502 -0.000011579 -0.000000968 -0.000016956 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-0.000003057 0.000019680 -0.000010218 0.000022839 -0.000005028 -0.000001250 0.000009868 -0.000001513 0.000007379 0.000008537 0.000005554 0.000008272 -0.000005672 0.000003881 0.000000416 -0.000009222 0.000013062 -0.000018281 -0.000011430 -0.000022176 0.000037339 0.000006477 0.000030932 0.000004697 0.000024996 -0.000008939 -0.000014993 0.000000383 0.000001195 0.000001304 0.000005895 0.000002561 0.000008407 0.000007060 0.000001112 0.000008447 -0.000001633 -0.000017830 -0.000013758 -0.000029957 0.000005987 0.000018239 -0.000001112 270.17549999999983 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,14,17,18,20,21,5,1,3,2,4/E:(13,14)(15,16)(18,20)(19,21)/CRV:15.3,16.3,19.1,21.1/rA:52OOO1O1NCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s5s12;s13;s15;s5;s5;s16;s1s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227170 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H31NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,14,17,18,20,21,5,1,3,2,4/E:(13,14)(15,16)(18,20)(19,21)/CRV:15.3,16.3,19.1,21.1/rA:52OOO1O1NCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s5s12;s13;s15;s5;s5;s16;s1s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-670.inp" -scrdir="/scratch/" chk=000227170-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 000227170 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 16 16 16 16 14 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 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000032 0.073097 0.023839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.723238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.1575403718 272 628 272 83 83 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 52 52 52 1.00e+00 60 F C16H31NO4 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 0 270.17549999999983 AuxInfo=1/0/N:19,16,15,13,11,9,7,6,8,10,12,14,17,18,20,21,5,1,3,2,4/E:(13,14)(15,16)(18,20)(19,21)/CRV:15.3,16.3,19.1,21.1/rA:52OOO1O1NCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s5s12;s13;s15;s5;s5;s16;s1s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4753995 0.0600168 0.0577926 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= 17766 NPrTT= 88105 LenC2= 12554 LenP2D= 38001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.18D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -982.071925094685 -982.272229565455 -0.200304470769 -982.409354094266 -0.137124528811 -981.239237946368 1.170116147899 -982.572366323047 -1.333128376680 -982.661329463249 -0.088963140202 -982.676249825781 -0.014920362531 -982.676870959871 -0.000621134090 -982.676904026299 -0.000033066429 -982.676953679932 -0.000049653632 -982.676950002147 0.000003677784 -982.676954111409 -0.000004109261 -982.676954205584 -0.000000094175 -982.676954225105 -0.000000019521 -982.676954226274 -0.000000001169 -982.676954226318 -0.000000000044 -982.676954226301 0.000000000017 -982.676954226 17 9.777201906123e+02 -5.490867130017e+03 1.931312444807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680158. IVT= 244330 IEndB= 244330 NGot= 939524096 MDV= 250017011 LenX= 250017011 LenY= 249942586 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= 37128 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699451058. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.81D+02 3.84D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.21D+02 3.71D+00. 156 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.23D-01 4.73D-02. 153 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.85D-05 7.14D-04. 67 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.11D-09 7.69D-06. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.84D-13 9.54D-08. 1 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.96D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 695 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.359 -1.037 181.564 -1.768 5.685 171.730 301.175 7.135 305.361 -10.774 17.480 296.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3931.900S Mon Jan 8 05:48:53 2018 -18.81994 -18.81127 -18.77913 -18.77044 -14.00585 -10.04875 -10.04038 -9.95200 -9.94335 -9.92177 -9.89003 -9.88222 -9.87916 -9.87866 -9.87838 -9.87749 -9.87725 -9.87707 -9.87565 -9.87456 -9.87203 -1.02714 -1.01835 -0.94795 -0.93913 -0.85775 -0.72425 -0.71610 -0.70508 -0.70095 -0.68009 -0.65761 -0.63563 -0.60730 -0.57646 -0.56626 -0.54643 -0.52409 -0.50715 -0.50503 -0.49966 -0.49801 -0.46760 -0.45887 -0.44023 -0.43012 -0.42138 -0.42081 -0.41283 -0.41061 -0.40000 -0.39341 -0.38804 -0.38173 -0.37359 -0.36533 -0.36224 -0.35496 -0.35303 -0.34482 -0.34449 -0.33701 -0.33420 -0.32905 -0.31935 -0.31444 -0.30923 -0.29482 -0.29122 -0.28659 -0.28095 -0.27798 -0.27652 -0.27453 -0.27166 -0.26766 -0.26663 -0.26399 -0.26216 -0.24531 -0.24290 -0.23447 -0.17612 -0.06098 -0.05158 0.02845 0.03639 0.06693 0.08618 0.09096 0.09285 0.09488 0.09899 0.10687 0.10979 0.11603 0.11865 0.12383 0.12831 0.13423 0.13782 0.14390 0.14592 0.14898 0.15182 0.15517 0.16150 0.16549 0.17079 0.17099 0.17346 0.17796 0.18025 0.18255 0.18454 0.18671 0.19306 0.19926 0.20278 0.20528 0.20554 0.20791 0.21080 0.21317 0.22417 0.22620 0.23390 0.23533 0.24037 0.24597 0.24634 0.25144 0.25568 0.26314 0.26786 0.27337 0.28386 0.28647 0.29549 0.29842 0.31045 0.31418 0.31562 0.31636 0.32084 0.32374 0.33172 0.33748 0.34494 0.34824 0.35399 0.35894 0.36645 0.37345 0.37838 0.38597 0.38977 0.39466 0.39849 0.40160 0.41325 0.42786 0.43536 0.44453 0.44706 0.45947 0.47074 0.47764 0.48141 0.49262 0.49774 0.50314 0.50905 0.51237 0.51920 0.52439 0.52810 0.54012 0.55695 0.56589 0.57138 0.59455 0.60343 0.60840 0.62202 0.63201 0.63851 0.65223 0.68192 0.72349 0.74342 0.75635 0.77848 0.79296 0.81479 0.83291 0.84024 0.84865 0.86051 0.86758 0.86904 0.88263 0.89272 0.90345 0.93243 0.94467 0.96107 0.96377 0.97065 0.97653 0.98011 0.98835 0.99986 1.00422 1.01441 1.02452 1.02937 1.03950 1.05535 1.05847 1.07175 1.08809 1.08854 1.11627 1.12243 1.12807 1.14737 1.15078 1.16337 1.17232 1.18042 1.18299 1.18563 1.18858 1.19792 1.20144 1.22543 1.23829 1.28267 1.33562 1.34271 1.36103 1.37871 1.43141 1.50568 1.52943 1.55510 1.56818 1.58207 1.67742 1.71040 22.37010 22.39544 22.49004 22.53383 22.55808 22.58078 22.60255 22.61845 22.62270 22.64123 22.65804 22.67338 22.68721 22.69868 22.70261 22.70576 31.53004 41.44064 41.44838 41.51228 41.53196 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 O O O O N 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 -0.419168 -0.417763 -0.223070 -0.226726 -0.112046 -0.389323 -0.384514 -0.373355 -0.384886 -0.348830 -0.381751 -0.429372 -0.372804 -0.368890 -0.353207 -0.356797 -0.425001 -0.421392 -0.697100 0.184140 0.186486 0.196664 0.196349 0.191301 0.191410 0.184704 0.185619 0.193520 0.193485 0.204022 0.222799 0.191093 0.190916 0.191005 0.206926 0.189479 0.189315 0.233194 0.187507 0.187271 0.187029 0.194747 0.194843 0.224521 0.292393 0.229329 0.269880 0.209475 0.209396 0.214527 0.380000 0.382648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.039169 -0.035115 -0.223070 -0.226726 -0.112046 0.003691 -0.001802 -0.003033 0.002119 0.077991 0.000258 -0.031442 0.005990 0.051811 0.021093 0.032793 0.091913 0.077817 -0.063702 0.184140 0.186486 0.00000 7.40942566e-01 4.13171980e-01 5.87883091e-01 2.31358882e+02 -1.03656482e+00 1.81563761e+02 -1.76825481e+00 5.68547827e+00 1.71730195e+02 -9.6014 -3.3896 -0.0012 -0.0006 -0.0003 5.3804 8.3443 17.2250 23.2991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7993 17.0558 23.2861 33.3736 36.4329 42.8503 44.8049 53.2716 58.9499 67.4827 79.6056 93.1513 100.5910 112.6632 132.4417 142.0620 154.4351 158.3446 170.2848 190.7527 211.0505 228.9835 242.9320 272.5110 287.9592 290.0682 328.7944 364.8695 374.0015 412.1830 458.8953 475.6120 485.3081 492.3318 499.3837 546.6033 594.5993 618.9148 632.1048 642.0422 718.1530 719.7055 724.3705 736.7776 759.9444 786.6290 815.3712 848.2911 850.3669 871.1094 886.6099 887.6527 926.1535 959.0430 976.8727 981.5047 986.0115 989.9127 1014.5714 1023.7198 1025.8637 1035.8517 1046.2830 1054.5222 1065.2260 1079.5641 1080.5991 1082.0646 1090.9290 1113.7656 1123.8311 1149.2237 1179.9549 1191.0260 1202.3572 1212.4393 1229.7841 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