Gaussian 09 GINC-KIMIK2075 CBGUSER 000220511 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 348.26569999999975 0 1 AuxInfo=1/0/N:8,27,28,25,26,23,24,20,21,18,19,12,13,11,7,16,17,14,15,5,6,22,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:48OOO1CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s9;s10;s14;s15;s12s16;s13s17;s14;s15;s2s3s11;s16;s17;s20;s21;s23s25;s24s26;s7;s7;s8;s8;s8;s11;s11;s12;s13;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22040.inp" -scrdir="/scratch/" chk=000220511.chk nprocshared=4 mem=3GB #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 000220511 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 28 9 10 22 48 22 5 6 7 8 9 12 10 13 11 29 30 31 32 33 14 15 22 34 35 18 36 19 37 16 20 17 21 18 23 19 24 38 39 25 40 26 41 27 42 28 43 27 44 28 45 46 47 1.3936 1.3936 1.3807 0.9929 1.2084 1.5213 1.5212 1.5533 1.5419 1.3781 1.4294 1.3782 1.4294 1.5294 1.1082 1.1095 1.0977 1.0948 1.0946 1.4375 1.4375 1.4959 1.1157 1.1148 1.3705 1.0915 1.3705 1.0912 1.4182 1.4268 1.4182 1.4268 1.4329 1.4297 1.433 1.4297 1.0888 1.0887 1.3738 1.0912 1.3738 1.0912 1.374 1.0888 1.374 1.0888 1.4243 1.0885 1.4243 1.0885 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 22 5 5 5 6 6 7 4 4 9 4 4 10 4 4 4 11 11 29 4 4 4 31 31 32 1 1 5 1 1 6 7 7 7 22 22 34 5 5 18 6 6 19 9 9 16 10 10 17 14 14 18 15 15 19 12 12 16 13 13 17 14 14 25 15 15 26 2 2 3 16 16 27 17 17 28 20 20 27 21 21 28 23 23 25 24 24 26 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 48 6 7 8 7 8 8 9 12 12 10 13 13 11 29 30 29 30 30 31 32 33 32 33 33 5 14 14 6 15 15 22 34 35 34 35 35 18 36 36 19 37 37 16 20 20 17 21 21 18 23 23 19 24 24 16 38 38 17 39 39 25 40 40 26 41 41 3 11 11 27 42 42 28 43 43 27 44 44 28 45 45 25 46 46 26 47 47 117.2206 112.7771 110.5736 109.8004 108.6355 109.8002 108.6624 109.3378 122.1599 120.3739 117.4625 122.1578 120.3839 117.4544 112.383 109.8058 109.8657 109.8547 109.7547 104.9107 110.6555 112.008 112.0352 107.187 107.1884 107.5078 123.9163 112.5664 123.5167 123.9196 112.5604 123.5196 111.1927 110.7862 110.9472 109.2407 110.1262 104.3284 121.4493 118.2431 120.3076 121.4586 118.2401 120.3013 117.3487 122.7813 119.8701 117.3506 122.7805 119.8688 119.3268 118.7332 121.94 119.3246 118.7358 121.9396 120.896 120.7 118.4039 120.892 120.713 118.395 120.1323 118.3243 121.5434 120.132 118.3244 121.5436 119.1882 109.5753 131.2356 120.3977 118.6773 120.925 120.3963 118.6809 120.9228 120.2405 120.8804 118.879 120.2413 120.8794 118.8794 120.6262 120.7048 118.669 120.6258 120.7053 118.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 10 10 9 9 48 48 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 4 29 29 29 30 30 30 1 1 5 5 1 1 6 6 7 7 34 34 35 35 5 5 36 36 6 6 37 37 9 9 20 20 9 9 16 16 10 10 21 21 10 10 17 17 14 14 23 23 14 14 18 18 15 15 24 24 15 15 19 19 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 20 20 44 44 21 21 45 45 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 10 10 22 22 5 5 5 5 5 5 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 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 22 22 22 22 22 22 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 5 14 6 15 3 11 9 12 9 12 9 12 10 13 10 13 10 13 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 1 14 1 14 18 36 18 36 1 15 1 15 19 37 19 37 22 34 35 22 34 35 22 34 35 16 20 16 20 17 21 17 21 2 3 2 3 2 3 16 38 16 38 17 39 17 39 18 23 18 23 25 40 25 40 19 24 19 24 26 41 26 41 12 38 12 38 27 42 27 42 13 39 13 39 28 43 28 43 27 44 27 44 28 45 28 45 25 46 25 46 26 47 26 47 23 46 23 46 24 47 24 47 0.7358 -178.9904 -0.7922 178.9803 0.3586 -179.3249 -2.4073 178.3119 -123.7188 57.0005 116.7545 -62.5263 2.3547 -178.3779 123.6663 -57.0663 -116.7908 62.4765 61.1581 -176.2456 -61.3529 -60.6165 61.9798 176.8725 -179.7456 -57.1493 57.7434 -60.0398 59.497 -179.5964 60.3137 179.8504 -59.2429 -179.8551 -60.3184 60.5883 1.0141 -179.2891 -179.6852 0.0116 179.3841 -0.6859 0.0703 -179.9997 -0.9032 179.3487 179.809 0.061 -179.4242 0.5819 -0.1232 179.8829 -176.3697 -54.6863 60.702 61.0616 -177.255 -61.8667 -53.7961 67.8873 -176.7243 179.6985 -0.3343 -0.029 179.9382 -179.7806 0.2448 -0.007 -179.9816 -169.4492 10.9182 67.9711 -111.6615 -46.0502 134.3172 -0.1325 179.929 179.9389 0.0004 0.1307 -179.9448 -179.8756 0.049 -0.0313 179.9969 -179.9995 0.0287 -179.9882 -0.0112 -0.0218 179.9552 0.0099 179.9978 179.9853 -0.0268 179.9943 0.0096 0.0202 -179.9644 0.1116 -179.9486 -179.9175 0.0223 -0.0196 179.9954 -179.9906 0.0244 -0.072 -179.9983 179.9405 0.0142 0.0176 -179.9904 -179.9949 -0.0029 0.0051 179.9977 -179.9712 0.0215 -0.0038 179.997 179.9803 -0.0189 0.0032 -179.9937 179.9879 -0.009 -0.0014 179.9992 -179.9932 0.0074 0.0043 -179.9988 -179.9885 0.0084 -0.0057 179.9938 179.9936 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 18618 LenP2D= 58035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.27D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00176 0.00230 0.00402 0.00527 0.01281 0.01396 0.01691 0.01693 0.01703 0.01710 0.01724 0.01741 0.01745 0.01785 0.01897 0.01900 0.01942 0.01945 0.01951 0.01952 0.01954 0.02020 0.02026 0.02061 0.02076 0.02080 0.02083 0.02099 0.02101 0.02163 0.02163 0.02196 0.02197 0.02261 0.02261 0.03677 0.03692 0.04598 0.04724 0.05216 0.05351 0.05429 0.05475 0.05491 0.07681 0.08477 0.09633 0.12383 0.12869 0.13236 0.13259 0.15927 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16018 0.16107 0.16684 0.18187 0.21797 0.21968 0.21994 0.22000 0.22240 0.22416 0.22644 0.22711 0.23594 0.24384 0.24650 0.24669 0.24889 0.25000 0.25097 0.25156 0.25747 0.26396 0.28256 0.28464 0.29644 0.30121 0.30271 0.32021 0.32092 0.32713 0.32806 0.32863 0.33978 0.34279 0.34357 0.34654 0.34675 0.34677 0.34818 0.34837 0.34883 0.34952 0.34954 0.34957 0.34979 0.34985 0.35149 0.35961 0.37086 0.37905 0.38993 0.39178 0.39253 0.39661 0.39690 0.40610 0.40986 0.41100 0.41423 0.42018 0.43693 0.43785 0.45476 0.46979 0.48119 0.48270 0.48317 0.48705 0.49154 0.49640 0.49710 0.49919 0.50651 0.93635 RFO step: Lambda=-2.42039373D-08. 1 2 0.00114230 0.00000057 0.00000045 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.66728 2.66722 2.65445 1.88205 2.36504 2.90916 2.90914 2.96523 2.95220 2.64312 2.71266 2.64315 2.71272 2.90640 2.08907 2.08912 2.08581 2.08747 2.08745 2.71859 2.71861 2.86052 2.09216 2.09230 2.63104 2.07060 2.63105 2.07063 2.73100 2.70608 2.73097 2.70607 2.71062 2.70803 2.71059 2.70804 2.07061 2.07061 2.64130 2.06567 2.64131 2.06566 2.63976 2.07194 2.63976 2.07194 2.70334 2.07009 2.70334 2.07009 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2.06208 2.13781 2.08329 2.07598 2.07488 2.13232 2.07598 2.07491 2.13230 2.10287 2.10088 2.07943 2.10287 2.10087 2.07944 2.10111 2.07471 2.10737 2.10111 2.07474 2.10734 2.12316 1.93828 2.22175 2.10860 2.07225 2.10234 2.10859 2.07226 2.10233 2.10256 2.09371 2.08691 2.10258 2.09371 2.08690 2.09591 2.09867 2.08860 2.09590 2.09869 2.08860 -0.00122 3.13895 0.00134 -3.13870 -0.00023 3.14121 -0.01817 3.13352 -2.13738 1.01431 2.07273 -1.05876 0.01829 -3.13364 2.13751 -1.01442 -2.07263 1.05862 1.06345 -3.08397 -1.07267 -1.06229 1.07348 3.08477 -3.14099 -1.00522 1.00607 -1.05360 1.04261 3.13336 1.05328 -3.13370 -1.04294 3.14141 -1.04557 1.04519 0.01092 -3.12912 -3.14051 0.00264 3.13014 -0.01005 -0.00189 3.14110 -0.01117 3.12874 3.14049 -0.00279 -3.12981 0.01031 0.00199 -3.14107 3.14104 -1.02486 1.02436 1.00755 3.12483 -1.10913 -1.00836 1.10892 -3.12503 -3.14122 -0.00045 -0.00106 3.13971 3.14122 0.00044 0.00118 -3.13959 3.13851 -0.00325 0.99016 -2.15160 -0.99704 2.14439 -0.00043 -3.14115 3.13976 -0.00096 0.00040 3.14106 -3.13972 0.00095 -0.00133 3.13949 3.14106 -0.00130 -3.13935 0.00146 0.00140 -3.14096 0.00128 -3.13944 -3.14110 0.00136 3.13928 -0.00151 -0.00148 3.14091 0.00206 -3.14040 -3.13874 0.00198 0.00042 -3.14111 3.14122 -0.00031 -0.00205 3.14046 3.13864 -0.00203 -0.00045 3.14106 -3.14115 0.00036 -0.00061 3.14088 -3.14141 0.00008 0.00068 -3.14080 3.14145 -0.00002 0.00038 -3.14147 -3.14128 0.00006 -0.00036 3.14148 3.14132 -0.00003 -0.00029 3.14156 3.14140 0.00007 0.00026 -3.14158 -3.14145 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000008 0.004867 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 28 9 10 22 48 22 5 6 7 8 9 12 10 13 11 29 30 31 32 33 14 15 22 34 35 18 36 19 37 16 20 17 21 18 23 19 24 38 39 25 40 26 41 27 42 28 43 27 44 28 45 46 47 1.4115 1.4114 1.4047 0.9959 1.2515 1.5395 1.5395 1.5691 1.5622 1.3987 1.4355 1.3987 1.4355 1.538 1.1055 1.1055 1.1038 1.1046 1.1046 1.4386 1.4386 1.5137 1.1071 1.1072 1.3923 1.0957 1.3923 1.0957 1.4452 1.432 1.4452 1.432 1.4344 1.433 1.4344 1.433 1.0957 1.0957 1.3977 1.0931 1.3977 1.0931 1.3969 1.0964 1.3969 1.0964 1.4305 1.0954 1.4305 1.0954 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 22 5 5 5 6 6 7 4 4 9 4 4 10 4 4 4 11 11 29 4 4 4 31 31 32 1 1 5 1 1 6 7 7 7 22 22 34 5 5 18 6 6 19 9 9 16 10 10 17 14 14 18 15 15 19 12 12 16 13 13 17 14 14 25 15 15 26 2 2 3 16 16 27 17 17 28 20 20 27 21 21 28 23 23 25 24 24 26 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 48 6 7 8 7 8 8 9 12 12 10 13 13 11 29 30 29 30 30 31 32 33 32 33 33 5 14 14 6 15 15 22 34 35 34 35 35 18 36 36 19 37 37 16 20 20 17 21 21 18 23 23 19 24 24 16 38 38 17 39 39 25 40 40 26 41 41 3 11 11 27 42 42 28 43 43 27 44 44 28 45 45 25 46 46 26 47 47 118.8085 109.0276 110.5039 109.8733 109.0246 109.8804 109.0262 108.4932 122.6982 120.0211 117.2785 122.695 120.0248 117.2779 113.37 109.2367 109.2394 109.4724 109.4803 105.7604 110.5694 110.9619 110.9587 108.2316 108.2332 107.7727 122.6414 114.3616 122.997 122.6449 114.3599 122.9951 112.4908 111.1825 111.1499 108.0296 108.0098 105.6732 122.1469 118.6463 119.2068 122.1472 118.6516 119.2011 118.1471 122.4884 119.3645 118.1495 122.4871 119.3634 118.9453 118.8823 122.1724 118.9452 118.8839 122.1708 120.485 120.3723 119.1427 120.4849 120.3718 119.1433 120.3842 118.8718 120.744 120.3841 118.8733 120.7425 121.644 111.0503 127.3057 120.8139 118.7299 120.4562 120.8135 118.7305 120.456 120.4685 119.9617 119.5698 120.4694 119.9613 119.5692 120.0866 120.2467 119.6667 120.0855 120.248 119.6665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 10 10 9 9 48 48 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 4 29 29 29 30 30 30 1 1 5 5 1 1 6 6 7 7 34 34 35 35 5 5 36 36 6 6 37 37 9 9 20 20 9 9 16 16 10 10 21 21 10 10 17 17 14 14 23 23 14 14 18 18 15 15 24 24 15 15 19 19 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 20 20 44 44 21 21 45 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 10 10 22 22 5 5 5 5 5 5 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 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 22 22 22 22 22 22 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 5 14 6 15 3 11 9 12 9 12 9 12 10 13 10 13 10 13 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 1 14 1 14 18 36 18 36 1 15 1 15 19 37 19 37 22 34 35 22 34 35 22 34 35 16 20 16 20 17 21 17 21 2 3 2 3 2 3 16 38 16 38 17 39 17 39 18 23 18 23 25 40 25 40 19 24 19 24 26 41 26 41 12 38 12 38 27 42 27 42 13 39 13 39 28 43 28 43 27 44 27 44 28 45 28 45 25 46 25 46 26 47 26 47 23 46 23 46 24 47 24 -0.1084 179.8164 0.1192 -179.7933 -0.0207 179.966 -0.9732 179.5778 -122.3875 58.1634 118.8354 -60.6136 0.9836 -179.5961 122.3937 -58.1859 -118.8241 60.5962 60.92 -176.7083 -61.4638 -60.867 61.5046 176.7492 -179.9765 -57.6049 57.6397 -60.3725 59.7341 179.521 60.3461 -179.5473 -59.7604 179.9915 -59.9018 59.885 0.6052 -179.3131 -179.9316 0.1502 179.3698 -0.5535 -0.1085 179.9681 -0.6267 179.2782 179.938 -0.1571 -179.3407 0.5779 0.1104 -179.971 179.9524 -58.7351 58.6889 57.7117 179.0242 -63.5517 -57.7976 63.5149 -179.061 -179.9841 -0.0289 -0.0596 179.8956 179.9798 0.0266 0.0677 -179.8856 179.7271 -0.2871 56.6312 -123.383 -57.2323 122.7535 -0.0236 -179.9761 179.8994 -0.0531 0.0253 179.9725 -179.8928 0.0543 -0.0764 179.8811 179.9669 -0.0756 -179.8734 0.0829 0.0813 -179.9624 0.0723 -179.8761 -179.9729 0.0786 179.8676 -0.0866 -0.0851 179.9607 0.1168 -179.9301 -179.8392 0.1139 0.0247 -179.9724 179.9807 -0.0164 -0.1174 179.9348 179.8293 -0.1185 -0.0269 179.9683 -179.9737 0.0216 -0.0351 179.9599 -179.9906 0.0045 0.0387 -179.9545 179.9921 -0.0011 0.0218 -179.9942 -179.9811 0.0029 -0.0197 179.9937 179.9851 -0.0014 -0.0171 179.9988 179.9879 0.0037 0.0143 -179.9991 -179.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.26569999999975 AuxInfo=1/0/N:8,27,28,25,26,23,24,20,21,18,19,12,13,11,7,16,17,14,15,5,6,22,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:48OOO1CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s9;s10;s14;s15;s12s16;s13s17;s14;s15;s2s3s11;s16;s17;s20;s21;s23s25;s24s26;s7;s7;s8;s8;s8;s11;s11;s12;s13;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.973069 0.000000 6.503945 2.234682 0.000000 2.968468 4.909429 4.432735 0.000000 2.446347 5.234387 5.000766 1.521267 0.000000 2.446414 5.155468 5.160838 1.521215 2.500959 0.000000 4.112541 3.698592 2.900009 1.553316 2.515544 2.515498 0.000000 4.014720 6.196782 5.283572 1.541871 2.488106 2.488484 2.525136 0.000000 1.393583 5.735730 5.973252 2.538783 1.378141 2.801784 3.622726 3.546742 0.000000 1.393605 5.666387 6.100741 2.538721 2.801693 1.378153 3.622316 3.547366 2.379268 0.000000 4.072571 2.351117 2.465947 2.561461 3.020534 3.014963 1.529390 3.903095 3.724575 3.719523 0.000000 3.715311 5.595790 5.044800 2.560577 1.429419 3.844609 3.060662 3.079402 2.399887 4.228141 3.610620 0.000000 3.715248 5.445883 5.364242 2.560619 3.844656 1.429373 3.061328 3.079589 4.228185 2.399755 3.602221 5.093257 0.000000 2.354962 6.528685 6.887713 3.882205 2.480589 4.232872 4.832588 4.756838 1.437458 3.641080 4.777395 2.831941 5.654746 0.000000 2.354915 6.407736 7.105146 3.882193 4.232785 2.480651 4.832006 4.757902 3.641035 1.437480 4.769545 5.654703 2.831828 4.703541 0.000000 3.656393 6.804892 6.896267 4.373219 2.852119 5.122554 5.112899 5.067301 2.439402 4.814077 5.150969 2.438946 6.543771 1.418205 6.005187 0.000000 3.656370 6.627055 7.228904 4.373294 5.122561 2.852238 5.112606 5.068446 4.814098 2.439429 5.140790 6.543783 2.438932 6.005229 1.418185 7.239493 0.000000 4.170079 6.355723 6.022329 3.827281 2.442502 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4.227182 6.383320 6.296484 3.871786 2.475061 5.002935 4.400311 4.386111 2.818073 5.108620 4.700347 1.392285 6.344138 2.480436 6.473847 1.434397 7.555911 0.000000 4.227183 6.389061 6.288972 3.871842 5.002968 2.475099 4.400866 4.385933 5.108687 2.818108 4.700190 6.344125 1.392293 6.473903 2.480411 7.555949 1.434381 7.472219 0.000000 2.791093 7.400331 8.213093 5.095197 3.806165 5.125508 6.086856 6.029304 2.516608 4.201366 5.874849 4.272776 6.491337 1.431998 4.933655 2.483702 6.361983 3.786923 7.010376 0.000000 2.791019 7.403860 8.209777 5.095144 5.125415 3.806152 6.087181 6.028987 4.201319 2.516593 5.875027 6.491231 4.272746 4.933611 1.431991 6.361942 2.483672 7.010301 3.786884 4.657814 0.000000 5.591366 1.404677 1.251528 3.945200 4.455143 4.454271 2.537311 5.077353 5.227297 5.226725 1.513720 4.766848 4.765572 6.158488 6.157868 6.377451 6.376491 5.727497 5.726238 7.199302 7.199000 0.000000 4.873471 7.876047 8.351772 5.855754 4.316643 6.576899 6.554239 6.514436 3.781102 6.160030 6.507703 3.775377 8.009512 2.478456 7.260749 1.433030 8.586997 2.509997 8.889575 2.839560 7.307226 7.569026 0.000000 4.873442 7.882607 8.344740 5.855766 6.576877 4.316668 6.554846 6.514079 6.160051 3.781137 6.507853 8.009457 3.775363 7.260758 2.478470 8.586999 1.433035 8.889542 2.509968 7.307261 2.839559 7.568169 9.732616 0.000000 4.188771 8.352400 9.244202 6.345603 4.948892 6.496970 7.267631 7.209328 3.785563 5.599045 7.011284 5.113219 7.877424 2.455393 6.288589 2.848128 7.726379 4.282198 8.406653 1.397716 5.880160 8.241113 2.449768 8.612045 0.000000 4.188702 8.357206 9.239854 6.345561 6.496886 4.948886 7.268089 7.208929 5.599003 3.785560 7.011581 7.877324 5.113186 6.288542 2.455391 7.726338 2.848094 8.406583 4.282148 5.880145 1.397721 8.240805 8.612007 2.449751 7.003839 0.000000 5.060475 8.570865 9.308877 6.670476 5.158262 7.127350 7.472045 7.421281 4.285394 6.449814 7.289738 4.914801 8.554586 2.847394 7.339513 2.460847 8.745530 3.782667 9.260689 2.455162 7.111056 8.408619 1.396903 9.747694 1.430547 8.307768 0.000000 5.060435 8.577044 9.302853 6.670474 7.127308 5.158284 7.472633 7.420881 6.449813 4.285425 7.290020 8.554519 4.914787 7.339502 2.847416 8.745519 2.460842 9.260647 3.782636 7.111071 2.455179 8.408055 9.747681 1.396898 8.307790 1.430547 9.562289 0.000000 4.842728 4.070415 2.812802 2.197117 3.498300 2.789203 1.105486 2.743538 4.578213 4.083883 2.172808 4.100662 2.789551 5.865848 5.096724 6.228342 5.080932 5.446677 4.062152 7.039343 6.430129 2.768221 7.631235 6.410107 8.270400 7.487418 8.533146 7.481261 0.000000 4.842424 4.068299 2.817195 2.197174 2.788787 3.498439 1.105516 2.743880 4.083366 4.578182 2.172933 2.788681 4.101273 5.095896 5.866034 5.079857 6.228833 4.061037 5.447368 6.429301 7.039429 2.769025 6.408892 7.631826 7.486401 8.270648 7.480071 8.533624 1.762998 0.000000 3.912303 7.181628 6.327460 2.206930 2.776801 2.776610 3.514179 1.103762 3.557212 3.556916 4.782916 3.419893 3.419387 4.660764 4.660080 5.062274 5.061423 4.515704 4.514930 5.745187 5.744450 6.038792 6.380729 6.379695 6.902826 6.901880 7.180814 7.179759 3.765249 3.765593 0.000000 4.798216 6.472614 5.237286 2.212589 2.777900 3.497508 2.786867 1.104640 4.043702 4.548436 4.232212 2.793832 4.117862 5.044926 5.830178 5.037363 6.206389 4.042924 5.448087 6.367138 6.989329 5.199677 6.359216 7.603137 7.419960 8.218990 7.418960 8.491388 3.088708 2.528982 1.789256 0.000000 4.798405 6.473535 5.234579 2.212541 3.497461 2.778089 2.786675 1.104630 4.548593 4.043872 4.231811 4.117725 2.793977 5.830459 5.044990 6.206582 5.037420 5.448094 4.043013 6.989743 6.367154 5.198875 7.603423 6.359198 8.219459 7.419919 8.491784 7.418920 2.528421 3.088947 1.789265 1.784758 0.000000 3.780433 2.623479 3.176514 2.855347 2.723855 3.446759 2.195837 4.280833 3.241304 3.845980 1.107121 3.156201 4.359376 4.046679 4.981825 4.350507 5.649847 3.945025 5.361387 5.079728 5.832959 2.134118 5.554731 6.930206 6.113207 7.052104 6.320325 7.537969 3.102220 2.552103 4.998765 4.472716 4.811539 0.000000 3.779999 2.627819 3.173291 2.854515 3.446635 2.722429 2.195483 4.279851 3.845823 3.240395 1.107198 4.359359 3.154733 4.981679 4.046076 5.649803 4.349756 5.361398 3.943918 5.832712 5.079536 2.133916 6.930105 5.554296 7.051839 6.113180 7.537770 6.320183 2.551771 3.102106 4.997638 4.811054 4.471364 1.764627 0.000000 4.638604 5.635909 4.836145 2.756136 2.183863 4.250820 2.905831 2.936312 3.410304 4.940124 3.732745 1.095713 5.306140 3.936605 6.376199 3.442999 7.111693 2.151247 6.626662 5.368479 7.301224 4.601551 4.658100 8.536168 6.182104 8.662546 5.887350 9.215938 3.786955 2.252427 3.483639 2.304166 3.832953 3.435538 4.590762 0.000000 4.638716 5.640181 4.829001 2.756342 4.251020 2.183962 2.906371 2.936442 4.940330 3.410385 3.732421 5.306285 1.095728 6.376401 3.936597 7.111876 3.442964 6.626811 2.151205 7.301428 5.368464 4.600180 8.536347 4.658033 8.662748 6.182061 9.216119 5.887298 2.253318 3.787886 3.483317 3.833377 2.304361 4.590870 3.434079 5.257590 0.000000 5.322798 6.913629 6.690397 4.740769 3.466045 5.988013 5.088953 5.084406 3.913766 6.182096 5.419928 2.163735 7.280218 3.471449 7.559940 2.188352 8.614153 1.095719 8.463097 4.667700 8.104639 6.257369 2.743011 9.962464 4.924414 9.500425 4.133563 10.354105 6.104048 4.543507 5.257464 4.535331 6.114742 4.667253 6.197561 2.480991 7.463738 0.000000 5.322797 6.920384 6.681538 4.740834 5.988056 3.466079 5.089589 5.084201 6.182166 3.913800 5.419805 7.280213 2.163736 7.559997 3.471428 8.614193 2.188343 8.463103 1.095718 8.104712 4.667662 6.255975 9.962500 2.742977 9.500493 4.924363 10.354148 4.133525 4.544716 6.104914 5.256597 6.114763 4.535366 6.197522 4.666221 7.463598 2.480904 9.424705 0.000000 2.431481 7.496111 8.412547 5.194650 4.139877 4.895410 6.244467 6.182950 2.744516 3.753516 5.976978 4.903671 6.154673 2.181084 4.203530 3.469096 5.648683 4.658398 6.470124 1.093103 3.709798 7.344633 3.932648 6.459600 2.170384 4.858830 3.451407 6.141111 7.100293 6.756626 5.853822 6.692960 7.043768 5.300900 5.732249 5.983135 7.070030 5.616280 7.548022 0.000000 2.431425 7.498305 8.410786 5.194612 4.895327 4.139887 6.244697 6.182706 3.753470 2.744514 5.977190 6.154586 4.903669 4.203486 2.181094 5.648651 3.469079 6.470067 4.658381 3.709795 1.093101 7.344595 6.459573 3.932645 4.858845 2.170371 6.141102 3.451409 6.757308 7.100204 5.853294 7.043359 6.693026 5.732583 5.300850 7.069862 5.983168 7.547969 5.616260 2.698201 0.000000 5.848256 8.312108 8.652924 6.462578 4.950610 7.353588 7.034810 7.002752 4.653944 7.075144 7.045003 4.120952 8.769359 3.467628 8.243391 2.183169 9.531241 2.735528 9.737151 3.935974 8.362298 7.977770 1.096424 10.721400 3.448636 9.682324 2.169367 10.791741 8.113376 6.724564 6.924376 6.682043 8.093830 6.088719 7.595560 4.817850 9.201032 2.510856 10.791311 5.029052 7.538259 0.000000 5.848230 8.319525 8.644743 6.462599 7.353578 4.950634 7.035483 7.002380 7.075172 4.653981 7.045144 8.769311 4.120935 8.243407 3.467638 9.531247 2.183178 9.737122 2.735502 8.362337 3.935971 7.976759 10.721404 1.096423 9.682365 3.448620 10.791755 2.169360 6.725860 8.114114 6.923269 8.093579 6.681994 7.595621 6.088240 9.200854 4.817755 10.791278 2.510819 7.538288 5.029048 11.687128 0.000000 4.834838 9.115875 10.153253 7.255764 5.924134 7.247523 8.203095 8.140179 4.676579 6.213911 7.873716 6.183484 8.576754 3.448994 6.698381 3.943520 8.142362 5.377638 8.966772 2.164013 6.064284 9.100117 3.436329 8.880678 1.095444 7.032538 2.189320 8.406995 9.177546 8.489613 7.780439 8.418257 9.119669 6.989877 7.811222 7.260123 9.430576 6.002614 10.048283 2.503619 4.985866 4.347292 9.971141 0.000000 4.834757 9.120437 10.149511 7.255711 7.247422 5.924124 8.203547 8.139745 6.213846 4.676566 7.874108 8.576642 6.183451 6.698307 3.448989 8.142301 3.943486 8.966688 5.377589 6.064236 2.164014 9.100014 8.880619 3.436311 7.032508 1.095444 8.406949 2.189313 8.490620 9.177739 7.779472 9.119127 8.418187 7.811560 6.990046 9.430372 7.260084 10.048202 6.002562 4.985818 2.503594 9.971082 4.347277 6.889990 0.000000 6.126784 9.464958 10.255951 7.750311 6.229562 8.222422 8.519079 8.467674 5.380920 7.524428 8.305604 5.893547 9.648869 3.942851 8.368153 3.455051 9.786985 4.673032 10.339395 3.441156 8.054022 9.364922 2.166393 10.746716 2.190440 9.194093 1.095526 10.490932 9.590253 8.479213 8.210092 8.416142 9.547412 7.305871 8.571033 6.815551 10.310522 4.841679 11.433953 4.349871 7.045450 2.504500 11.803467 2.513367 9.206195 0.000000 6.126736 9.471707 10.249509 7.750311 8.222376 6.229588 8.519721 8.467237 7.524417 5.380948 8.305952 9.648797 5.893539 8.368126 3.942872 9.786961 3.455055 10.339345 4.673010 8.054014 3.441166 9.364390 10.746687 2.166401 9.194090 2.190436 10.490912 1.095524 8.480481 9.590797 8.208953 9.546982 8.416075 8.571246 7.305839 10.310339 6.815496 11.433903 4.841653 7.045435 4.349859 11.803437 2.504513 9.206213 2.513351 11.384228 0.000000 7.025785 0.995936 2.389193 5.843032 6.183846 6.184983 4.499613 7.040827 6.746735 6.747908 3.272503 6.417827 6.420445 7.483606 7.486104 7.670519 7.674196 7.152662 7.156436 8.349461 8.351930 1.969060 8.680524 8.685097 9.257567 9.261024 9.411775 9.416190 4.666190 4.664897 7.982013 7.145835 7.146261 3.538897 3.541651 6.308121 6.310805 7.587706 7.592264 8.471104 8.472693 9.042940 9.048161 10.022628 10.026013 10.271357 10.276266 0.000000 0.1930120 0.1528840 0.1030367 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= 307 307 308 310 310 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 18529 LenP2D= 57548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.44D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 308 308 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1188.35119838487 -1188.40978194078 -0.058583555913 -1188.67378388969 -0.264001948912 -1187.71111674232 0.962667147373 -1188.71292920457 -1.001812462248 -1188.80715504864 -0.094225844074 -1188.81056726308 -0.003412214437 -1188.81085652054 -0.000289257458 -1188.81092015059 -0.000063630049 -1188.81092226013 -0.000002109543 -1188.81077436238 0.000147897756 -1188.81081230943 -0.000037947050 -1188.81081065648 0.000001652947 -1188.81081249908 -0.000001842604 -1188.81081255823 -0.000000059148 -1188.81081255980 -0.000000001574 -1188.81081256008 -0.000000000272 -1188.81081256009 -0.000000000009 -1188.81081256008 0.000000000005 -1188.81081256 19 1.184072375378e+03 -7.744886831937e+03 2.883768126504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01618014e-01 2.96431053e-01 -7.60778171e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000087430 0.000562989 0.000197021 0.006762877 0.013546299 -0.027147029 -0.015276753 -0.056184807 0.039654009 0.000238733 -0.004371150 0.002618896 -0.000011387 -0.006472046 0.002428551 -0.000018798 -0.006090411 0.002513552 -0.002035255 -0.005738177 0.003748215 -0.000117641 0.001827676 0.007366961 -0.010700756 0.016773856 -0.008063175 0.011009029 0.016512585 -0.007971806 0.001425870 0.010957937 0.005192464 0.010944243 -0.007789707 0.003739482 -0.011079718 -0.007475710 0.003615573 0.009814025 -0.001958144 0.001296789 -0.009878281 -0.001921348 0.001292155 -0.012866762 -0.005136112 0.002092633 0.012837148 -0.005269087 0.002090957 -0.014399851 0.007115474 -0.003210719 0.014424185 0.007050077 -0.003275309 0.017728671 -0.006243786 0.002910305 -0.017759721 -0.006089331 0.002965671 0.010833725 0.039721137 -0.030995215 -0.000569579 -0.014031731 0.006369874 0.000438376 -0.014005790 0.006379341 -0.011404195 0.008927405 -0.004111055 0.011460628 0.008821805 -0.004139206 -0.003949556 0.015052296 -0.006804850 0.004076217 0.014996855 -0.006827280 -0.000389527 0.001370849 -0.000615580 0.001385293 0.001763396 -0.000961468 0.000045602 0.004424916 0.001580957 -0.005581463 -0.004094770 0.000611114 0.005643225 -0.004146297 0.000639251 0.001965784 -0.005024640 0.001035252 -0.003760930 -0.005629742 0.000373586 -0.001288524 -0.002288125 0.001039077 0.001273173 -0.002497156 0.001151468 -0.004232894 -0.002238393 0.000951608 0.004271795 -0.002291129 0.000961322 0.000608824 0.001166560 -0.000536475 -0.000592367 0.001166628 -0.000540449 -0.004649545 -0.001880748 0.000792172 0.004654755 -0.001925058 0.000791705 0.001186051 0.004168496 -0.001844635 -0.001152699 0.004172726 -0.001848904 -0.003927718 0.001420681 -0.000684201 0.003939542 0.001388473 -0.000695601 -0.001236421 -0.002115721 0.003872997 0.056184807 0.009878938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1188.82314288504 -1188.82317255873 -0.000029673690 -1188.82318335373 -0.000010795008 -1188.82323690145 -0.000053547712 -1188.82326017789 -0.000023276438 -1188.82325278527 0.000007392613 -1188.82326121130 -0.000008426030 -1188.82326158352 -0.000000372219 -1188.82326158478 -0.000000001260 -1188.82326158547 -0.000000000687 -1188.82326158553 -0.000000000063 -1188.82326158550 0.000000000029 -1188.82326159 12 1.182866091164e+03 -7.687250897464e+03 2.855686948044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.107791 0.115675 0.121165 0.121350 0.126461 0.128122 0.130798 0.133237 0.136436 0.137224 0.145695 0.149794 0.153068 0.157833 0.158985 0.171663 0.173086 0.177275 0.183109 0.192813 0.198128 0.201017 0.204694 0.206649 0.210933 0.222347 0.224414 0.224698 0.228687 0.237393 0.238434 0.239061 0.246458 0.254314 0.257015 0.265016 0.266256 0.269107 0.270315 0.279124 0.282724 0.286411 0.288872 0.296477 0.304882 0.312357 0.315377 0.318164 0.322564 0.335749 0.339204 0.340923 0.345020 0.351817 0.352262 0.358143 0.362056 0.364508 0.369542 0.370432 0.372332 0.374833 0.375083 0.379945 0.382732 0.384486 0.384725 0.391483 0.394709 0.394949 0.396584 0.405444 0.406196 0.413408 0.421985 0.429153 0.431160 0.433894 0.440819 0.445778 0.448670 0.457632 0.460705 0.464573 0.466437 0.488774 0.488830 0.489950 0.492729 0.499628 0.509889 0.517784 0.533573 0.539977 0.555284 0.562494 0.567102 0.581528 0.584697 0.587862 0.595479 0.606735 0.617941 0.620305 0.624247 0.628709 0.632648 0.635081 0.643391 0.654409 0.658707 0.667504 0.673289 0.689438 0.707893 0.723470 0.750549 0.755507 0.760370 0.768711 0.783023 0.803409 0.811546 0.816878 0.834910 0.838506 0.856224 0.865469 0.871927 0.892664 0.897746 0.915742 0.924444 0.925598 0.930360 0.943842 0.958794 0.968190 0.976664 0.992358 1.003283 1.007443 1.007701 1.016730 1.019402 1.036157 1.054694 1.067860 1.081190 1.093277 1.104688 1.137510 1.142683 1.151413 1.163277 1.165997 1.189070 1.189655 1.198032 1.212596 1.230132 1.234731 1.243505 1.267124 1.275883 1.282063 1.287910 1.300117 1.384264 1.397599 1.425159 1.445569 1.468269 1.477180 1.492860 1.519522 1.570367 1.693004 1.803136 22.270484 22.379608 22.397094 22.474131 22.481634 22.567881 22.572384 22.573434 22.573506 22.590347 22.615320 22.634022 22.640815 22.661097 22.684763 22.690552 22.693034 22.696353 22.752187 22.765298 22.775470 22.778391 22.782203 22.817638 22.823363 41.455940 41.526604 41.559434 29.114892 29.116104 29.117225 15.957796 15.952585 15.953844 15.958333 15.951973 15.952604 15.953080 15.953307 15.953086 15.953455 15.955082 15.953807 15.953853 15.955168 15.955472 15.954451 15.954512 15.955458 15.955817 15.953592 15.953812 15.953813 15.954811 15.956841 15.955775 2.509711 2.535977 2.856903 1.508062 1.516804 1.438948 1.537095 1.489314 1.651325 1.540661 1.654251 1.643041 1.621525 1.714434 1.619482 1.540647 1.669706 1.481280 1.533735 1.450366 1.559272 1.752493 1.470559 1.501443 1.483617 1.255322 1.249310 1.309409 1.475515 1.394892 1.220558 1.362711 1.421446 2.131713 1.339587 1.419168 1.381857 1.345828 1.239755 1.318261 1.339462 1.411788 1.313570 1.432274 1.330332 1.194438 1.442524 1.121514 2.017455 1.181588 1.817231 1.492752 1.342830 1.417286 1.349051 1.444256 1.424642 1.059902 1.512390 1.114733 1.785999 2.397439 1.122229 1.369498 2.378029 1.202414 1.252332 1.240490 1.568074 1.442100 1.455799 2.100074 1.449960 1.622444 1.471983 1.576291 1.558468 1.622950 1.713049 2.163864 1.252256 1.226240 1.287779 1.132090 1.239066 1.277302 1.306278 1.205635 1.184199 1.434983 1.743967 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2.386240 2.318794 2.778976 2.080269 2.332251 2.318425 2.489413 2.324418 2.473665 2.721050 2.246558 2.902820 2.991441 2.729248 2.983142 2.947165 2.882395 2.679362 2.927953 2.863185 2.542698 2.857254 2.925382 2.931617 2.939731 2.901534 3.037179 2.935752 2.790804 2.850754 2.874610 2.695123 2.927810 2.822728 2.678955 2.672379 2.564883 2.684735 2.787213 2.883419 2.868977 2.907128 3.017544 2.842462 2.786181 2.636560 2.816654 2.961028 3.017143 2.881712 2.902860 3.223004 3.125075 3.270711 2.959251 2.899241 2.886750 3.279668 3.002066 4.813226 5.179391 5.497568 57.408020 57.408596 57.403338 57.407022 57.406942 57.403492 57.402440 57.398534 57.409822 57.406287 57.408713 57.396358 57.413008 57.389841 57.395721 57.407503 57.402407 57.403735 57.399796 57.392767 57.397866 57.389932 57.397854 57.393066 57.387266 105.854536 105.842635 105.841975 1.182866091164D+03 PT12635.700S Tue Dec 5 19:57:11 2017 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280658 -0.419349 -0.206841 0.099145 0.390996 0.397960 -0.466146 -0.751845 -0.035350 -0.036422 -0.492252 -0.424856 -0.426160 0.179011 0.179776 0.415602 0.415631 -0.542394 -0.542535 -0.374819 -0.374796 0.161125 -0.434453 -0.434573 -0.246551 -0.246587 -0.243498 -0.243595 0.226251 0.235246 0.239315 0.226832 0.225991 0.273952 0.274769 0.239077 0.237630 0.241291 0.240877 0.262314 0.262244 0.247207 0.247006 0.234163 0.234113 0.231114 0.231046 0.373995 0.00000 -9.97333 -9.94071 -9.92318 -9.92318 -9.92260 -9.92259 -9.92208 -9.92208 -9.91519 -9.91275 -9.91275 -9.91090 -9.91089 -9.91019 -9.91019 -9.91010 -9.91010 -9.90864 -9.90864 -9.90855 -9.90854 -9.90590 -9.89218 -1.01537 -1.00121 -0.93520 -0.80594 -0.80137 -0.77870 -0.75358 -0.73433 -0.71847 -0.70670 -0.69278 -0.68028 -0.66402 -0.65905 -0.65102 -0.61430 -0.59253 -0.58444 -0.56740 -0.56302 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47 H 1S 2S 48 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 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GINC-KIMIK2075 CBGUSER 000220511 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C25H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.26569999999975 0 1 AuxInfo=1/0/N:8,27,28,25,26,23,24,20,21,18,19,12,13,11,7,16,17,14,15,5,6,22,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:48OOO1CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s9;s10;s14;s15;s12s16;s13s17;s14;s15;s2s3s11;s16;s17;s20;s21;s23s25;s24s26;s7;s7;s8;s8;s8;s11;s11;s12;s13;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22935.inp" -scrdir="/scratch/" chk=000220511-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220511 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000019 0.052000 0.013704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.592946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.8746112313 320 752 320 97 97 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 48 48 48 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 0 348.26569999999975 AuxInfo=1/0/N:8,27,28,25,26,23,24,20,21,18,19,12,13,11,7,16,17,14,15,5,6,22,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:48OOO1CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s9;s10;s14;s15;s12s16;s13s17;s14;s15;s2s3s11;s16;s17;s20;s21;s23s25;s24s26;s7;s7;s8;s8;s8;s11;s11;s12;s13;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.034249 0.000000 6.558501 2.320359 0.000000 2.993571 5.003089 4.452281 0.000000 2.465401 5.292827 5.129949 1.539460 0.000000 2.465429 5.294829 5.126535 1.539452 2.529837 0.000000 4.135349 3.775964 2.892053 1.569135 2.544496 2.544599 0.000000 4.083678 6.294979 5.271657 1.562237 2.525560 2.525580 2.541234 0.000000 1.411465 5.787077 6.106581 2.579268 1.398678 2.846709 3.663874 3.620430 0.000000 1.411435 5.789008 6.103950 2.579234 2.846642 1.398692 3.663997 3.620347 2.429895 0.000000 4.105346 2.406644 2.480729 2.596574 3.066938 3.066535 1.537999 3.940295 3.776065 3.775877 0.000000 3.743489 5.634588 5.260556 2.577169 1.435478 3.876946 3.094757 3.095209 2.420184 4.279586 3.664371 0.000000 3.743517 5.638791 5.254166 2.577237 3.877004 1.435509 3.095177 3.095160 4.279680 2.420213 3.664027 5.126928 0.000000 2.395212 6.550078 7.069123 3.917012 2.493502 4.280704 4.867953 4.820407 1.438618 3.701079 4.827145 2.840892 5.710182 0.000000 2.395171 6.553848 7.064943 3.916979 4.280643 2.493499 4.868286 4.820157 3.701077 1.438626 4.827151 5.710097 2.840870 4.785534 0.000000 3.722616 6.824256 7.148422 4.422817 2.883853 5.191301 5.164820 5.129296 2.473805 4.900653 5.221432 2.454028 6.616919 1.445181 6.110238 0.000000 3.722586 6.829752 7.142035 4.422827 5.191280 2.883874 5.165325 5.129031 4.900676 2.473832 5.221414 6.616861 2.454019 6.110251 1.445168 7.365229 0.000000 4.227182 6.383320 6.296484 3.871786 2.475061 5.002934 4.400311 4.386110 2.818072 5.108620 4.700347 1.392285 6.344138 2.480435 6.473847 1.434396 7.555911 0.000000 4.227182 6.389062 6.288972 3.871842 5.002967 2.475098 4.400866 4.385933 5.108687 2.818107 4.700190 6.344124 1.392293 6.473902 2.480411 7.555948 1.434381 7.472219 0.000000 2.791093 7.400330 8.213093 5.095197 3.806165 5.125508 6.086856 6.029304 2.516608 4.201366 5.874849 4.272776 6.491337 1.431998 4.933655 2.483702 6.361984 3.786922 7.010375 0.000000 2.791018 7.403860 8.209777 5.095144 5.125414 3.806152 6.087181 6.028987 4.201319 2.516593 5.875026 6.491231 4.272746 4.933611 1.431991 6.361942 2.483672 7.010300 3.786883 4.657814 0.000000 5.591367 1.404676 1.251528 3.945200 4.455143 4.454271 2.537311 5.077353 5.227297 5.226726 1.513720 4.766848 4.765572 6.158488 6.157869 6.377451 6.376491 5.727498 5.726238 7.199302 7.199000 0.000000 4.873470 7.876046 8.351773 5.855754 4.316643 6.576898 6.554239 6.514436 3.781101 6.160030 6.507702 3.775377 8.009512 2.478456 7.260749 1.433030 8.586996 2.509996 8.889574 2.839559 7.307225 7.569026 0.000000 4.873442 7.882607 8.344741 5.855766 6.576877 4.316668 6.554846 6.514079 6.160051 3.781137 6.507852 8.009456 3.775363 7.260758 2.478470 8.586998 1.433034 8.889541 2.509968 7.307261 2.839559 7.568169 9.732615 0.000000 4.188771 8.352399 9.244202 6.345603 4.948892 6.496970 7.267630 7.209327 3.785563 5.599045 7.011283 5.113219 7.877423 2.455392 6.288589 2.848128 7.726378 4.282197 8.406652 1.397715 5.880159 8.241113 2.449768 8.612045 0.000000 4.188703 8.357206 9.239855 6.345562 6.496887 4.948887 7.268090 7.208929 5.599003 3.785561 7.011582 7.877324 5.113187 6.288542 2.455391 7.726338 2.848095 8.406582 4.282149 5.880146 1.397722 8.240806 8.612007 2.449752 7.003838 0.000000 5.060474 8.570865 9.308878 6.670476 5.158262 7.127350 7.472045 7.421281 4.285395 6.449814 7.289738 4.914802 8.554586 2.847394 7.339513 2.460847 8.745531 3.782667 9.260689 2.455162 7.111056 8.408619 1.396903 9.747693 1.430547 8.307768 0.000000 5.060436 8.577045 9.302854 6.670474 7.127308 5.158285 7.472633 7.420881 6.449813 4.285425 7.290020 8.554519 4.914788 7.339502 2.847416 8.745519 2.460842 9.260647 3.782636 7.111071 2.455179 8.408056 9.747681 1.396899 8.307789 1.430547 9.562289 0.000000 4.842727 4.070415 2.812803 2.197117 3.498300 2.789202 1.105486 2.743537 4.578212 4.083882 2.172808 4.100662 2.789550 5.865847 5.096724 6.228342 5.080931 5.446677 4.062151 7.039343 6.430128 2.768222 7.631235 6.410106 8.270399 7.487417 8.533146 7.481261 0.000000 4.842424 4.068299 2.817196 2.197174 2.788787 3.498439 1.105516 2.743879 4.083366 4.578182 2.172933 2.788681 4.101273 5.095896 5.866034 5.079857 6.228833 4.061037 5.447368 6.429301 7.039429 2.769026 6.408891 7.631826 7.486401 8.270649 7.480071 8.533625 1.762999 0.000000 3.912303 7.181628 6.327460 2.206930 2.776801 2.776610 3.514179 1.103762 3.557212 3.556915 4.782917 3.419893 3.419386 4.660764 4.660080 5.062274 5.061422 4.515704 4.514929 5.745187 5.744449 6.038792 6.380730 6.379694 6.902825 6.901880 7.180815 7.179759 3.765248 3.765593 0.000000 4.798216 6.472614 5.237287 2.212589 2.777900 3.497508 2.786868 1.104640 4.043702 4.548436 4.232213 2.793831 4.117862 5.044925 5.830179 5.037363 6.206389 4.042923 5.448087 6.367138 6.989329 5.199677 6.359216 7.603137 7.419959 8.218990 7.418960 8.491388 3.088709 2.528982 1.789255 0.000000 4.798405 6.473535 5.234580 2.212541 3.497461 2.778089 2.786675 1.104630 4.548593 4.043871 4.231811 4.117725 2.793976 5.830458 5.044990 6.206582 5.037420 5.448094 4.043012 6.989743 6.367154 5.198875 7.603423 6.359198 8.219459 7.419919 8.491784 7.418920 2.528421 3.088947 1.789264 1.784758 0.000000 3.780433 2.623479 3.176515 2.855347 2.723855 3.446759 2.195837 4.280833 3.241303 3.845980 1.107121 3.156201 4.359376 4.046679 4.981825 4.350507 5.649846 3.945026 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8.662747 6.182062 9.216119 5.887298 2.253317 3.787886 3.483316 3.833377 2.304360 4.590869 3.434079 5.257590 0.000000 5.322797 6.913629 6.690398 4.740769 3.466046 5.988013 5.088953 5.084406 3.913765 6.182096 5.419929 2.163735 7.280218 3.471448 7.559940 2.188351 8.614153 1.095719 8.463097 4.667699 8.104639 6.257369 2.743011 9.962464 4.924414 9.500424 4.133563 10.354105 6.104048 4.543507 5.257465 4.535331 6.114742 4.667254 6.197561 2.480992 7.463737 0.000000 5.322797 6.920383 6.681538 4.740834 5.988056 3.466079 5.089588 5.084201 6.182165 3.913800 5.419804 7.280213 2.163736 7.559997 3.471428 8.614193 2.188343 8.463102 1.095719 8.104712 4.667662 6.255974 9.962499 2.742977 9.500493 4.924364 10.354148 4.133526 4.544715 6.104914 5.256597 6.114763 4.535366 6.197521 4.666221 7.463598 2.480903 9.424704 0.000000 2.431480 7.496110 8.412547 5.194650 4.139877 4.895410 6.244467 6.182950 2.744516 3.753516 5.976978 4.903670 6.154673 2.181084 4.203530 3.469097 5.648683 4.658398 6.470124 1.093103 3.709798 7.344633 3.932647 6.459600 2.170383 4.858830 3.451407 6.141111 7.100292 6.756626 5.853822 6.692960 7.043768 5.300900 5.732249 5.983135 7.070030 5.616279 7.548022 0.000000 2.431425 7.498305 8.410787 5.194612 4.895327 4.139887 6.244697 6.182706 3.753470 2.744514 5.977190 6.154586 4.903669 4.203486 2.181093 5.648652 3.469079 6.470067 4.658380 3.709795 1.093101 7.344596 6.459573 3.932645 4.858845 2.170371 6.141102 3.451408 6.757308 7.100205 5.853293 7.043359 6.693025 5.732584 5.300851 7.069862 5.983168 7.547969 5.616260 2.698201 0.000000 5.848255 8.312108 8.652924 6.462577 4.950609 7.353588 7.034810 7.002751 4.653944 7.075143 7.045003 4.120952 8.769359 3.467628 8.243390 2.183168 9.531241 2.735528 9.737150 3.935973 8.362297 7.977770 1.096424 10.721400 3.448635 9.682324 2.169367 10.791740 8.113376 6.724563 6.924377 6.682042 8.093830 6.088719 7.595560 4.817850 9.201031 2.510856 10.791310 5.029052 7.538259 0.000000 5.848231 8.319525 8.644743 6.462599 7.353578 4.950634 7.035483 7.002380 7.075172 4.653980 7.045144 8.769311 4.120935 8.243406 3.467637 9.531248 2.183177 9.737121 2.735502 8.362337 3.935972 7.976759 10.721404 1.096423 9.682364 3.448621 10.791755 2.169360 6.725859 8.114114 6.923269 8.093579 6.681994 7.595621 6.088240 9.200854 4.817755 10.791278 2.510820 7.538287 5.029048 11.687127 0.000000 4.834838 9.115875 10.153254 7.255764 5.924135 7.247524 8.203096 8.140180 4.676580 6.213911 7.873716 6.183485 8.576755 3.448994 6.698382 3.943520 8.142362 5.377639 8.966772 2.164014 6.064284 9.100118 3.436329 8.880678 1.095445 7.032538 2.189320 8.406995 9.177546 8.489613 7.780440 8.418257 9.119670 6.989878 7.811223 7.260124 9.430576 6.002613 10.048283 2.503620 4.985867 4.347292 9.971142 0.000000 4.834757 9.120437 10.149512 7.255711 7.247422 5.924125 8.203548 8.139745 6.213846 4.676567 7.874108 8.576643 6.183451 6.698308 3.448989 8.142302 3.943486 8.966687 5.377589 6.064236 2.164015 9.100015 8.880619 3.436311 7.032507 1.095443 8.406949 2.189313 8.490620 9.177739 7.779472 9.119127 8.418187 7.811559 6.990047 9.430373 7.260084 10.048202 6.002562 4.985818 2.503594 9.971082 4.347277 6.889990 0.000000 6.126783 9.464958 10.255952 7.750311 6.229563 8.222422 8.519079 8.467674 5.380920 7.524428 8.305604 5.893548 9.648869 3.942852 8.368154 3.455051 9.786985 4.673032 10.339395 3.441156 8.054022 9.364922 2.166392 10.746715 2.190441 9.194093 1.095526 10.490933 9.590253 8.479213 8.210092 8.416141 9.547411 7.305871 8.571033 6.815552 10.310521 4.841678 11.433953 4.349871 7.045450 2.504500 11.803467 2.513367 9.206195 0.000000 6.126736 9.471708 10.249509 7.750311 8.222377 6.229588 8.519722 8.467238 7.524418 5.380949 8.305953 9.648798 5.893540 8.368127 3.942872 9.786962 3.455055 10.339345 4.673011 8.054015 3.441167 9.364391 10.746687 2.166401 9.194090 2.190437 10.490913 1.095524 8.480480 9.590798 8.208954 9.546982 8.416076 8.571246 7.305839 10.310339 6.815496 11.433904 4.841654 7.045436 4.349859 11.803437 2.504513 9.206214 2.513352 11.384229 0.000000 7.025784 0.995936 2.389193 5.843031 6.183846 6.184981 4.499612 7.040826 6.746734 6.747907 3.272502 6.417826 6.420444 7.483606 7.486104 7.670518 7.674195 7.152662 7.156435 8.349460 8.351929 1.969059 8.680523 8.685096 9.257566 9.261023 9.411775 9.416189 4.666189 4.664897 7.982012 7.145834 7.146260 3.538896 3.541650 6.308121 6.310804 7.587705 7.592263 8.471103 8.472693 9.042940 9.048161 10.022628 10.026012 10.271356 10.276266 0.000000 C25H20O3 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 0 348.26569999999975 AuxInfo=1/0/N:8,27,28,25,26,23,24,20,21,18,19,12,13,11,7,16,17,14,15,5,6,22,9,10,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:48OOO1CC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s1s5;s1s6;s7;s5;s6;s9;s10;s14;s15;s12s16;s13s17;s14;s15;s2s3s11;s16;s17;s20;s21;s23s25;s24s26;s7;s7;s8;s8;s8;s11;s11;s12;s13;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1930120 0.1528840 0.1030367 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= 21736 NPrTT= 112276 LenC2= 18529 LenP2D= 57548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.44D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 308 308 309 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1188.37875808091 -1188.39026517102 -0.011507090110 -1188.66201703118 -0.271751860166 -1187.77763426931 0.884382761871 -1188.74080196854 -0.963167699229 -1188.81645782221 -0.075655853666 -1188.82281443743 -0.006356615222 -1188.82319329856 -0.000378861127 -1188.82327133790 -0.000078039347 -1188.82327686230 -0.000005524400 -1188.82322627430 0.000050588002 -1188.82326246264 -0.000036188339 -1188.82325781488 0.000004647759 -1188.82326288517 -0.000005070284 -1188.82326308569 -0.000000200520 -1188.82326308804 -0.000000002351 -1188.82326308840 -0.000000000367 -1188.82326308848 -0.000000000080 -1188.82326308847 0.000000000015 -1188.82326309 19 1.182866097256e+03 -7.687250962913e+03 2.855686991337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 8.75D+02 1.65D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.98D+02 3.86D+00. 144 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.06D+00 7.85D-02. 144 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 5.40D-04 1.60D-03. 108 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.36D-07 3.09D-05. 20 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.18D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 9.16D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 707 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.397 0.011 320.878 -0.050 -68.989 180.811 686.857 0.132 684.331 -0.185 -221.954 334.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12471.800S Tue Dec 5 20:49:26 2017 -18.81558 -18.80890 -18.76727 -10.03822 -9.97334 -9.97333 -9.94071 -9.92319 -9.92318 -9.92260 -9.92259 -9.92209 -9.92208 -9.91519 -9.91275 -9.91275 -9.91090 -9.91089 -9.91019 -9.91019 -9.91010 -9.91010 -9.90864 -9.90864 -9.90855 -9.90854 -9.90590 -9.89218 -1.01536 -1.00121 -0.93520 -0.80594 -0.80137 -0.77870 -0.75358 -0.73433 -0.71847 -0.70670 -0.69278 -0.68028 -0.66402 -0.65905 -0.65102 -0.61430 -0.59253 -0.58444 -0.56740 -0.56302 -0.54981 -0.53943 -0.52040 -0.51457 -0.49520 -0.47745 -0.46355 -0.45653 -0.44960 -0.44650 -0.43016 -0.42458 -0.41960 -0.41307 -0.41255 -0.40127 -0.39583 -0.39191 -0.38781 -0.38505 -0.37933 -0.37156 -0.36834 -0.36280 -0.35986 -0.35440 -0.35406 -0.34831 -0.33566 -0.33254 -0.32598 -0.32360 -0.32159 -0.31350 -0.30896 -0.30497 -0.30306 -0.29458 -0.28944 -0.28246 -0.27780 -0.27533 -0.26329 -0.23669 -0.23375 -0.22653 -0.22287 -0.20166 -0.18018 -0.07753 -0.06697 -0.05135 -0.05055 -0.04425 -0.01305 -0.00091 0.03911 0.04229 0.04311 0.05255 0.07549 0.09282 0.09488 0.09724 0.10517 0.10779 0.11567 0.12117 0.12135 0.12646 0.12812 0.13080 0.13324 0.13644 0.13723 0.14570 0.14980 0.15307 0.15783 0.15899 0.17167 0.17309 0.17728 0.18311 0.19281 0.19813 0.20102 0.20469 0.20665 0.21093 0.22235 0.22442 0.22470 0.22869 0.23739 0.23844 0.23906 0.24646 0.25432 0.25702 0.26502 0.26626 0.26911 0.27032 0.27913 0.28272 0.28641 0.28888 0.29648 0.30488 0.31236 0.31538 0.31817 0.32257 0.33575 0.33921 0.34092 0.34502 0.35182 0.35226 0.35814 0.36206 0.36451 0.36954 0.37043 0.37233 0.37483 0.37509 0.37994 0.38273 0.38449 0.38473 0.39148 0.39471 0.39494 0.39658 0.40544 0.40620 0.41341 0.42199 0.42916 0.43116 0.43389 0.44082 0.44578 0.44867 0.45763 0.46070 0.46457 0.46644 0.48878 0.48883 0.48995 0.49273 0.49963 0.50989 0.51778 0.53357 0.53997 0.55528 0.56250 0.56711 0.58153 0.58470 0.58786 0.59548 0.60673 0.61794 0.62030 0.62425 0.62870 0.63265 0.63508 0.64339 0.65441 0.65871 0.66750 0.67329 0.68944 0.70789 0.72347 0.75054 0.75551 0.76037 0.76871 0.78302 0.80340 0.81155 0.81688 0.83491 0.83851 0.85623 0.86547 0.87193 0.89266 0.89774 0.91574 0.92444 0.92560 0.93036 0.94384 0.95880 0.96819 0.97666 0.99236 1.00329 1.00744 1.00770 1.01673 1.01940 1.03616 1.05470 1.06786 1.08119 1.09328 1.10469 1.13751 1.14268 1.15141 1.16328 1.16600 1.18908 1.18966 1.19804 1.21260 1.23013 1.23473 1.24351 1.26713 1.27588 1.28206 1.28791 1.30012 1.38427 1.39760 1.42516 1.44557 1.46827 1.47718 1.49286 1.51952 1.57037 1.69301 1.80313 22.27048 22.37961 22.39709 22.47413 22.48163 22.56788 22.57238 22.57343 22.57351 22.59035 22.61532 22.63402 22.64082 22.66110 22.68476 22.69055 22.69303 22.69635 22.75219 22.76530 22.77547 22.77839 22.78220 22.81764 22.82336 41.45594 41.52661 41.55943 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290040 -0.413855 -0.235233 0.081271 0.386930 0.386750 -0.441299 -0.729632 -0.034037 -0.033973 -0.487341 -0.426024 -0.426053 0.195797 0.195745 0.421615 0.421592 -0.535961 -0.535898 -0.383698 -0.383688 0.171532 -0.428873 -0.428856 -0.241243 -0.241243 -0.244044 -0.244048 0.228555 0.228339 0.237729 0.220534 0.220536 0.273015 0.273001 0.232946 0.232987 0.238210 0.238220 0.261101 0.261104 0.242887 0.242889 0.229283 0.229282 0.228492 0.228497 0.376202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C C C C C C C C C C C -0.290040 -0.037654 -0.235233 0.081271 0.386930 0.386750 0.015595 -0.050834 -0.034037 -0.033973 0.058676 -0.193078 -0.193066 0.195797 0.195745 0.421615 0.421592 -0.297751 -0.297678 -0.122597 -0.122584 0.171532 -0.185986 -0.185967 -0.011960 -0.011961 -0.015552 -0.015552 0.00000 -1.90326265e-03 -2.88483360e-01 2.50495918e-02 3.75397397e+02 1.10189473e-02 3.20878427e+02 -4.97431188e-02 -6.89890636e+01 1.80811155e+02 -11.1767 -5.9900 -1.1850 -0.0009 0.0004 0.0007 13.0002 21.8677 27.1084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9527 20.9048 27.1039 47.8632 51.3629 97.4474 101.1288 110.0566 125.7790 150.6511 165.4931 201.9976 206.7696 219.3434 222.3240 256.8983 259.1121 274.4228 298.2001 304.8270 365.8005 385.8952 418.0605 425.2448 429.1134 436.6290 455.8956 503.7839 507.4229 511.8813 520.0278 531.3648 559.2053 565.5148 570.1067 572.5826 584.6565 587.3347 615.7705 637.0582 650.1834 673.2301 691.6937 715.1291 726.5238 744.9092 759.2700 761.6849 790.2693 797.0527 799.4333 823.3847 824.1343 839.1818 850.3775 873.1240 886.1533 888.2861 889.1815 919.1760 939.0721 954.7218 954.9983 971.5106 973.4651 993.6433 995.3708 1012.5753 1019.9525 1024.3373 1028.5427 1039.1631 1070.8216 1071.0842 1098.4464 1104.0965 1145.0099 1149.3928 1155.9722 1162.0083 1172.0143 1172.0458 1185.6004 1207.2833 1216.4095 1238.5699 1238.9501 1243.0169 1255.8848 1269.3816 1270.7649 1300.7791 1303.3151 1353.0332 1366.3307 1369.4992 1392.4879 1403.1427 1409.9452 1415.2623 1423.7365 1432.6706 1438.9651 1441.3442 1457.3770 1463.0777 1465.7268 1474.0359 1477.3884 1508.6624 1516.6360 1570.1467 1586.3172 1602.7015 1608.4686 1636.4080 1647.8139 1663.6609 2985.6128 2993.5660 3007.0371 3038.8657 3064.4286 3081.9040 3091.7519 3123.4874 3123.5873 3124.5669 3124.8356 3137.6317 3137.6991 3148.1489 3148.5722 3157.0047 3157.1792 3175.8210 3176.0561 3510.6884 13.1110 5.9893 6.7545 5.3518 4.4600 2.4878 5.1136 5.1904 3.5648 5.7206 5.2251 1.8632 1.5748 4.1618 4.3060 4.2894 2.8285 2.8414 6.6481 5.3230 3.9481 5.1128 3.0401 3.4137 4.2824 4.5223 4.5604 2.0999 4.4854 3.9795 6.2376 3.4967 3.9926 3.3116 4.4625 3.6457 4.9983 8.0093 5.3570 1.3413 6.1629 3.5828 3.4968 3.5787 3.2968 6.9345 1.3053 1.3127 2.2960 3.3287 2.2607 1.4410 1.4244 5.1182 5.1690 5.0283 1.6935 2.3254 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