Gaussian 09 GINC-KIMIK2124 CBGUSER 000029262 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.6730999999998 0 1 AuxInfo=1/0/N:22,23,20,18,19,15,14,13,17,7,6,21,16,5,11,10,9,12,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s1s8;s9;s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16812.inp" -scrdir="/scratch/" chk=000029262.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029262 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 12 4 16 21 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 17 18 29 19 30 20 31 21 32 33 19 34 20 35 36 37 38 39 40 41 42 43 44 45 1.7234 1.4143 1.4238 1.4381 1.4711 1.4712 1.5575 1.5313 1.5323 1.5519 1.5251 1.525 1.0942 1.5587 1.098 1.0946 1.0976 1.0974 1.4215 1.3892 1.4216 1.3891 1.3881 1.3881 1.3971 1.3971 1.0845 1.3955 1.0849 1.3954 1.0851 1.5178 1.0956 1.0785 1.4025 1.0881 1.4024 1.0869 1.0868 1.0867 1.0988 1.0984 1.096 1.0957 1.0957 1.0938 1.0971 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 21 21 22 2 2 2 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 1 1 8 9 9 18 10 10 19 11 11 20 2 2 2 21 21 32 12 12 19 13 13 20 14 14 17 15 15 18 3 3 3 16 16 38 3 3 3 40 40 41 3 3 3 43 43 44 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 8 17 17 18 29 29 19 30 30 20 31 31 21 32 33 32 33 33 19 34 34 20 35 35 17 36 36 18 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.7948 111.3402 111.3443 109.4847 108.4929 116.1166 112.3623 105.6472 105.8576 107.6856 105.8657 105.9051 112.0619 107.6321 112.4502 112.4631 110.4263 110.9173 113.9683 110.1685 104.7858 106.3291 110.0568 110.3745 110.4396 109.7036 109.2819 106.9269 113.0401 126.7897 120.1683 112.9923 126.8538 120.1497 113.7278 125.3886 120.8819 113.7584 125.3584 120.88 124.5518 116.6586 118.7894 118.8006 123.5632 117.1939 118.5803 121.1111 120.3086 118.5953 121.1017 120.3027 109.3972 108.6429 116.8632 102.3469 112.7188 105.7154 120.8474 120.7771 118.3754 120.8559 119.6568 119.4629 120.7325 119.6957 119.5718 120.7177 119.7161 119.5639 111.5523 111.7069 110.5146 108.9943 108.3295 105.5115 111.9964 110.6099 110.4132 108.5893 108.4465 106.6051 111.9835 110.3334 112.3881 104.5825 109.57 107.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 2 2 2 8 8 8 9 9 9 2 2 6 6 9 9 2 2 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 1 1 8 8 9 9 29 29 10 10 30 30 11 11 31 31 2 2 2 32 32 32 33 33 33 12 12 34 34 13 13 35 35 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 6 8 9 21 32 33 16 38 39 16 38 39 40 41 42 40 41 42 43 44 45 43 44 45 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 1 17 1 17 5 15 5 15 18 29 18 29 19 30 19 30 20 31 20 31 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 3 38 39 3 38 39 3 38 39 14 36 14 36 15 37 15 37 56.6865 175.4182 -60.0027 -179.7663 -68.7865 50.6411 -178.073 59.6589 -57.4889 59.4371 -62.831 -179.9789 -62.8132 175.9058 58.1483 60.7416 -60.5393 -178.2968 -74.4362 169.5137 49.4096 162.0113 45.9612 -74.1429 -177.6879 59.8857 -60.0687 57.1626 -65.2637 174.7818 -56.8872 -179.3135 60.7321 -179.1666 1.3316 -58.8906 121.6076 53.8868 -125.615 176.9434 -3.8034 58.6875 -122.0593 -53.9481 125.305 -56.9832 -178.2128 63.7619 57.1225 -64.107 177.8676 -179.9093 58.8611 -59.1642 59.2939 -121.1746 -53.6154 125.9161 -178.0266 1.505 -59.3395 121.3111 53.5433 -125.8062 177.9467 -1.4027 -0.1306 121.4994 -121.5692 122.7337 -115.6363 1.2951 -123.2669 -1.6369 115.2945 -0.0566 -179.6116 179.4819 -0.0731 -0.2544 179.6292 -179.7242 0.1595 0.1721 179.5539 -179.1368 0.245 -179.5409 -7.3971 -0.336 171.8078 -179.5547 0.3823 -0.0544 179.8826 179.3132 -0.4845 0.007 -179.7907 179.7709 -0.1337 -0.1218 179.9735 0.1852 178.3789 -172.4577 5.7359 0.0931 -179.9971 -179.8444 0.0654 -0.1603 -179.6016 179.6391 0.1978 178.4844 -57.7004 56.629 63.3969 -172.788 -58.4585 -49.6973 74.1179 -171.5526 -0.0053 -179.9152 179.9016 -0.0083 0.0657 179.5079 -178.1314 1.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15415 LenP2D= 48652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.58D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00274 0.00356 0.00475 0.00766 0.00840 0.01117 0.01159 0.01360 0.01440 0.01570 0.01794 0.02003 0.02086 0.02090 0.02108 0.02114 0.02122 0.02131 0.02164 0.02194 0.02199 0.02200 0.02208 0.02261 0.02434 0.02840 0.03550 0.04520 0.04557 0.04831 0.05252 0.05353 0.05748 0.05832 0.05889 0.06564 0.06972 0.07015 0.07387 0.07464 0.07570 0.07710 0.07932 0.08413 0.08861 0.09341 0.09532 0.09729 0.11001 0.11988 0.12415 0.12494 0.13455 0.15535 0.15925 0.15972 0.15994 0.15997 0.16000 0.16000 0.16003 0.16016 0.16021 0.16033 0.16060 0.16092 0.17670 0.17910 0.18222 0.20150 0.21478 0.21868 0.22033 0.22295 0.22412 0.22790 0.24177 0.24851 0.24937 0.25528 0.26630 0.26809 0.28166 0.28434 0.29298 0.29847 0.30583 0.33120 0.33726 0.33841 0.33905 0.33955 0.33965 0.33997 0.34066 0.34126 0.34146 0.34170 0.34253 0.34321 0.34361 0.34450 0.35007 0.35073 0.35148 0.35187 0.35197 0.35337 0.35402 0.35442 0.35578 0.35849 0.36192 0.36319 0.38860 0.39603 0.41330 0.42648 0.43201 0.43872 0.44600 0.45978 0.46090 0.46963 0.47050 0.47295 0.52831 0.58077 RFO step: Lambda=-6.19605518D-09. 1 2 0.00061520 0.00000026 0.00000018 0.00000002 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 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 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 3.45685 2.74510 2.78709 2.79853 2.79118 2.79195 2.99058 2.91674 2.90868 2.97220 2.88539 2.87756 2.08464 2.94823 2.08701 2.08480 2.08702 2.08705 2.70656 2.66514 2.68126 2.65957 2.65674 2.66059 2.67630 2.67693 2.06878 2.67205 2.07030 2.67795 2.07201 2.90435 2.09166 2.09600 2.66285 2.06723 2.67331 2.07089 2.06942 2.07083 2.11550 2.08729 2.11646 2.08855 2.08642 2.08544 2.08754 2.11803 2.04183 1.96559 1.97559 1.94896 1.97635 1.93425 1.96734 1.84271 1.87086 1.86444 1.85381 1.87285 1.93786 1.87909 1.94997 1.96481 1.92827 1.88262 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2.04191 1.96554 1.97558 1.94892 1.97641 1.93423 1.96728 1.84275 1.87084 1.86445 1.85383 1.87285 1.93788 1.87907 1.94996 1.96480 1.92826 1.88266 1.89778 1.94453 1.92451 1.88464 1.90439 1.90463 1.90421 1.93474 1.93292 1.88249 1.94821 2.28487 2.04986 1.98298 2.19761 2.10238 1.99430 2.16319 2.12549 1.97073 2.21166 2.10040 2.16849 1.99769 2.11701 2.08118 2.09476 2.10670 2.08580 2.09332 2.10404 2.08325 2.09938 2.10048 1.84042 1.93351 1.93439 1.90866 1.94849 1.89818 2.09705 2.07972 2.10642 2.10107 2.09108 2.09098 2.09104 2.10527 2.08688 2.09767 2.09286 2.09252 1.94939 1.96602 1.89945 1.90497 1.87634 1.86356 1.98091 1.91216 1.91559 1.88155 1.88605 1.88495 1.92908 1.91245 1.97163 1.87890 1.88371 1.88525 0.76807 2.83507 -1.35955 2.86064 -1.35939 0.74940 -2.72071 1.41121 -0.65189 1.33108 -0.82019 -2.88329 -1.13289 3.04629 0.97935 1.11246 -0.99154 -3.05847 -0.98961 -3.05745 1.12298 3.05355 0.98571 -1.11704 3.13764 1.00838 -1.03126 1.01836 -1.11090 3.13265 -0.96485 -3.09411 1.14944 3.09461 -0.07161 -1.04219 2.07477 0.94546 -2.22076 -3.11239 0.00667 0.98459 -2.17954 -0.98392 2.13514 -0.99822 -3.11462 1.11569 1.00778 -1.10861 3.12169 -3.12153 1.04527 -1.00762 1.04503 -2.07505 -0.95673 2.20638 -3.12258 0.04053 -1.06368 2.10854 0.92541 -2.18556 3.08225 -0.02872 -0.00760 2.09037 -2.10392 2.08482 -2.10039 -0.01150 -2.10594 -0.00796 2.08093 0.00693 3.12752 -3.11369 0.00690 0.00804 -3.13128 3.12384 -0.01548 0.03662 -3.13342 -3.08380 0.02934 3.13959 -0.03756 -0.02595 3.08008 3.12434 -0.02314 0.00583 3.14153 3.09912 -0.02918 -0.00979 -3.13808 -3.12810 0.01384 0.01143 -3.12981 0.00351 3.13451 -3.10227 0.02873 -0.01021 3.13046 3.13730 -0.00521 -0.01258 -3.13678 3.11570 -0.00849 3.07292 -1.02475 0.99038 0.99317 -3.10450 -1.08938 -1.10825 1.07727 3.09239 0.00181 -3.13887 -3.14014 0.00237 0.01582 3.14001 -3.11518 0.00901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000003 0.003837 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624599e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 12 4 16 21 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 17 18 29 19 30 20 31 21 32 33 19 34 20 35 36 37 38 39 40 41 42 43 44 45 1.8293 1.4526 1.4749 1.4809 1.477 1.4774 1.5825 1.5435 1.5392 1.5728 1.5269 1.5227 1.1031 1.5601 1.1044 1.1032 1.1044 1.1044 1.4322 1.4103 1.4189 1.4074 1.4059 1.4079 1.4162 1.4166 1.0947 1.414 1.0956 1.4171 1.0965 1.5369 1.1069 1.1092 1.4091 1.0939 1.4147 1.0959 1.0951 1.0958 1.1195 1.1045 1.12 1.1052 1.1041 1.1036 1.1047 1.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 21 21 22 2 2 2 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 1 1 8 9 9 18 10 10 19 11 11 20 2 2 2 21 21 32 12 12 19 13 13 20 14 14 17 15 15 18 3 3 3 16 16 38 3 3 3 40 40 41 3 3 3 43 43 44 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 8 17 17 18 29 29 19 30 30 20 31 31 21 32 33 32 33 33 19 34 34 20 35 35 17 36 36 18 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9882 112.62 113.1931 111.6674 113.2365 110.8245 112.7204 105.5795 107.1923 106.8247 106.2153 107.3064 111.0309 107.6642 111.725 112.5754 110.4816 107.8663 108.7367 111.4139 110.2656 107.9815 109.1133 109.1263 109.1027 110.853 110.7492 107.8589 111.6248 130.9146 117.4467 113.6166 125.9138 120.457 114.2648 123.9425 121.7809 112.915 126.7181 120.3439 124.2427 114.4581 121.2991 119.2433 120.0209 120.7039 119.5091 119.9385 120.5516 119.3617 120.2858 120.3482 105.4478 110.7761 110.8303 109.3606 111.6415 108.7624 120.1498 119.161 120.6892 120.3824 119.8109 119.804 119.8077 120.6219 119.5705 120.1875 119.9121 119.8929 111.6934 112.6437 108.831 109.146 107.5071 106.7729 113.4993 109.5607 109.7544 107.8046 108.0613 107.9983 110.5309 109.5743 112.9669 107.6503 107.929 108.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 2 2 2 8 8 8 9 9 9 2 2 6 6 9 9 2 2 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 1 1 8 8 9 9 29 29 10 10 30 30 11 11 31 31 2 2 2 32 32 32 33 33 33 12 12 34 34 13 13 35 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 6 8 9 21 32 33 16 38 39 16 38 39 40 41 42 40 41 42 43 44 45 43 44 45 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 1 17 1 17 5 15 5 15 18 29 18 29 19 30 19 30 20 31 20 31 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 3 38 39 3 38 39 3 38 39 14 36 14 36 15 37 15 44.0312 162.4569 -77.874 163.8623 -77.928 42.897 -155.9004 80.8418 -37.3631 76.2435 -47.0143 -165.2192 -64.9224 174.5246 56.0989 63.7324 -56.8205 -175.2462 -56.7445 -175.2208 64.3017 174.9051 56.4288 -64.0487 179.777 57.779 -59.0828 58.3536 -63.6444 179.4938 -55.275 -177.2729 65.8652 177.3169 -4.1016 -59.7096 118.872 54.1744 -127.244 -178.3274 0.3781 56.4132 -124.8813 -56.3715 122.334 -57.19 -178.4506 63.9289 57.7461 -63.5144 178.8651 -178.8456 59.8938 -57.7267 59.8813 -118.8891 -54.811 126.4185 -178.9076 2.322 -60.9423 120.8111 53.0232 -125.2234 176.6034 -1.6432 -0.4436 119.7604 -120.5538 119.4421 -120.3539 -0.6681 -120.6712 -0.4673 119.2185 0.3898 179.1898 -178.4024 0.3976 0.4597 -179.3994 178.9738 -0.8853 2.094 -179.5346 -176.6898 1.6816 179.8871 -2.1524 -1.4889 176.4716 179.0121 -1.3239 0.3308 179.9948 177.5708 -1.6707 -0.5578 -179.7993 -179.2222 0.7995 0.6498 -179.3284 0.201 179.5954 -177.7451 1.6493 -0.5853 179.3633 179.7527 -0.2987 -0.726 -179.7263 178.515 -0.4853 176.0522 -58.7276 56.7289 56.8973 -177.8825 -62.426 -63.5134 61.7068 177.1633 0.1078 -179.8413 -179.9143 0.1366 0.9097 179.9103 -178.4847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,19,15,14,13,17,7,6,21,16,5,11,10,9,12,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s1s8;s9;s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846947 0.000000 5.903879 3.678196 0.000000 3.289350 1.414339 4.792207 0.000000 5.221454 4.047686 7.106901 2.634516 0.000000 4.366669 2.413229 5.010971 1.557524 2.548931 0.000000 5.368528 3.788304 6.435653 2.559307 1.551871 1.558716 0.000000 2.759624 2.500422 6.148439 1.531329 2.468027 2.461185 2.880104 0.000000 4.420084 2.448919 5.146245 1.532260 2.468448 2.465346 2.881892 2.473546 0.000000 4.062759 3.740494 7.252898 2.463617 1.525089 2.867401 2.455250 1.421474 2.847777 0.000000 5.326740 3.706179 6.428998 2.463805 1.524988 2.869695 2.455807 2.847866 1.421569 2.461796 0.000000 1.723416 2.990132 6.596471 2.612019 3.770393 3.603193 4.169081 1.389152 3.641718 2.436188 4.149235 0.000000 5.003276 2.911236 4.752491 2.613522 3.770450 3.610765 4.172938 3.640142 1.389074 4.147130 2.435976 4.579152 0.000000 4.552597 4.934396 8.540337 3.772651 2.589305 4.155474 3.582981 2.443922 4.148315 1.388060 3.620931 2.832048 5.366935 0.000000 6.528479 4.886736 7.221636 3.773080 2.588889 4.159126 3.584277 4.148056 2.444008 3.620026 1.388090 5.369415 2.831693 4.541852 0.000000 4.165269 1.423764 2.444512 2.350054 4.726803 2.779108 4.205913 3.756460 2.874507 4.811008 4.161850 4.404051 2.929886 6.112108 5.159265 0.000000 2.661302 4.383584 7.989606 3.857559 4.294991 4.681671 4.904577 2.398088 4.717925 2.776324 4.913459 1.397067 5.700361 2.432088 6.019066 5.792063 0.000000 6.263359 4.305460 5.774138 3.858892 4.294742 4.689266 4.908402 4.716440 2.398145 4.910979 2.776133 5.701214 1.397050 6.016278 2.431663 4.218307 6.670930 0.000000 3.985034 5.181788 8.854983 4.307594 3.838196 4.903550 4.670057 2.785265 4.921198 2.393220 4.702559 2.434823 6.031553 1.395514 5.672056 6.515250 1.402547 6.806976 0.000000 6.924586 5.115878 6.927158 4.308678 3.837905 4.909562 4.672833 4.920541 2.785556 4.700843 2.393312 6.033814 2.434788 5.670626 1.395373 5.170059 6.808969 1.402405 6.652979 0.000000 4.467791 2.401282 1.438146 3.681215 6.194161 4.164007 5.660065 4.899868 4.261896 6.112102 5.615729 5.217059 4.051663 7.333138 6.560735 1.517786 6.602984 5.278302 7.533691 6.407167 0.000000 6.576739 4.803123 1.471115 6.054786 8.482160 6.343404 7.818469 7.299402 6.489536 8.500622 7.819186 7.547108 6.026392 9.731726 8.614103 3.760729 8.911540 7.024203 9.905288 8.252546 2.402551 0.000000 6.634040 4.188661 1.471157 5.080429 7.142947 5.395912 6.636094 6.522502 4.985852 7.488366 6.202453 7.136176 4.267075 8.820895 6.733271 2.882710 8.523611 4.998574 9.272044 6.198642 2.402645 2.402554 0.000000 6.169427 5.141528 8.132676 3.728177 1.094154 3.518328 2.209305 3.416298 3.416700 2.190330 2.190398 4.611242 4.611107 2.749558 2.749109 5.784725 4.884770 4.884253 4.132697 4.132152 7.266958 9.528795 8.102040 0.000000 4.175164 2.687325 5.178920 2.202878 3.303144 1.098020 2.194410 2.746330 3.443298 3.283987 3.881865 3.572977 4.558045 4.382345 5.207468 3.149672 4.590494 5.721038 4.926044 5.989641 4.285462 6.381599 5.832461 4.202401 0.000000 5.142475 2.732616 4.431705 2.238139 3.249019 1.094628 2.121008 3.456265 2.755380 3.858964 3.247978 4.585331 3.604024 5.181311 4.340888 2.501627 5.734531 4.600715 5.980993 4.906016 3.872760 5.825251 4.719054 4.134724 1.754911 0.000000 6.337989 4.425734 6.551425 3.299536 2.190698 2.188159 1.097624 3.884138 3.277721 3.428589 2.724565 5.212595 4.375956 4.526206 3.535543 4.525938 5.980989 4.906464 5.697939 4.558901 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8.921788 8.370805 7.140047 10.653704 9.750790 4.566912 9.720435 8.153947 10.779099 9.401090 3.409945 1.105214 2.670031 10.589119 7.272709 6.773059 9.081335 9.473061 6.208428 11.597219 10.792856 4.572338 4.901540 10.026116 8.116201 11.801892 10.227296 3.920185 3.577115 1.798009 0.000000 5.738069 4.792488 2.122023 6.185922 8.777396 6.630092 8.186609 7.095093 6.995721 8.446729 8.356371 7.051516 6.757323 9.538673 9.350716 3.936085 8.328464 7.956206 9.485766 9.168873 2.686864 1.104085 3.398238 9.874971 6.393103 6.301196 8.616318 8.698613 5.829490 10.544352 10.387410 3.916415 4.639472 8.519465 8.074508 10.458076 10.096950 3.320498 2.306121 1.800030 1.787341 0.000000 6.761849 4.126209 2.131740 4.890967 6.900729 5.124535 6.350764 6.367264 4.855453 7.293188 6.021663 7.116951 4.253512 8.666343 6.580288 2.818413 8.524013 5.011545 9.213545 6.132184 2.714658 3.403751 1.103567 7.866009 5.565108 4.313671 6.298803 7.223618 3.600980 9.419011 7.578872 3.233866 2.229934 9.179839 5.023232 10.304955 6.877380 2.942861 3.764894 3.816771 3.662744 4.233237 0.000000 7.727119 5.432033 2.120547 6.417945 8.585518 6.620423 7.945491 7.825669 6.554120 8.869911 7.769740 8.396153 5.931205 10.214094 8.355597 4.062869 9.810436 6.680198 10.637564 7.860724 3.415949 2.667086 1.104677 9.576617 6.869883 5.814024 7.918729 8.734043 5.146362 11.025496 9.360153 4.253325 3.813786 10.346911 6.557153 11.718765 8.563597 3.736510 4.218648 3.108346 2.413656 3.659423 1.782538 0.000000 6.932316 4.756865 2.175161 5.785648 8.000959 6.395652 7.683743 7.098558 5.710289 8.171542 7.003299 7.604472 4.830899 9.469432 7.492187 3.693038 8.986950 5.513271 9.832573 6.831874 2.817742 2.785964 1.120814 9.003165 6.790003 5.766941 7.770876 8.571983 3.901634 10.303712 8.553838 4.326587 3.424533 9.497429 5.250661 10.893365 7.507653 2.575132 3.725389 2.667052 3.112548 3.806303 1.798780 1.800665 0.000000 0.3140947 0.1882939 0.1375695 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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15307 LenP2D= 47911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.91D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1363.61606323228 -1363.73631295847 -0.120249726185 -1363.96728832016 -0.230975361687 -1363.96362342584 0.003664894321 -1363.98898139764 -0.025357971800 -1363.99139656197 -0.002415164330 -1363.99144279387 -0.000046231908 -1363.99146080493 -0.000018011055 -1363.99143700407 0.000023800861 -1363.99143725701 -0.000000252943 -1363.99143756680 -0.000000309790 -1363.99143785630 -0.000000289502 -1363.99143789720 -0.000000040897 -1363.99143789869 -0.000000001492 -1363.99143789887 -0.000000000179 -1363.99143789891 -0.000000000038 -1363.99143790 16 1.359463576658e+03 -7.439138546832e+03 2.594091624061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18490619e-01 8.79108148e-01 3.68923838e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031370706 -0.028086244 -0.016021126 -0.001868054 -0.014729932 -0.027524095 -0.020582418 0.010224725 0.009573111 0.007670809 0.018213478 0.013931821 -0.004915996 -0.003830135 -0.006911164 0.016209642 0.011819235 0.020837739 0.000505292 -0.004871201 0.008428430 -0.017222519 0.007883120 0.002089577 0.018093554 -0.003021298 0.008166223 -0.011791216 0.009009663 0.002502794 0.001133563 -0.014012871 0.006368706 0.024550627 0.013169194 0.008309698 -0.001244137 0.000422274 -0.014773013 0.005235037 0.004140584 0.003251252 0.004710427 0.003662992 0.002533938 -0.028543413 -0.021920161 0.033567516 0.017302603 -0.006397166 -0.003484246 -0.000419347 0.010650185 -0.005651869 0.005167292 -0.008375442 -0.004441391 -0.006003582 0.012021352 -0.006361249 0.017922672 -0.011262619 -0.011624284 0.000612956 -0.002619586 0.010673217 -0.007857203 0.005693096 0.011782302 0.004566400 0.002570006 0.001440641 0.000406475 -0.006171863 -0.003197952 -0.006965203 0.000152174 -0.006228477 0.000189979 0.005236696 0.001057087 0.005624449 -0.001404588 0.002146649 -0.003290400 -0.006440324 0.000683497 0.004645164 0.004735635 0.002491909 0.006350926 0.003096953 0.002361342 -0.000463089 0.003278696 0.010030743 0.003296684 0.010658709 -0.008201920 -0.002167436 -0.004360068 -0.002638781 -0.004068767 0.002563603 -0.003770956 0.005036957 -0.002919744 -0.001850182 0.000324916 0.006137717 -0.002193908 0.000023504 -0.000625093 -0.016841942 -0.000013829 -0.003838122 0.003304727 -0.002840985 -0.002155476 -0.014263907 -0.004062885 0.003836179 0.001718717 0.002600620 -0.005730985 0.001315207 0.006486724 0.003002880 0.001164520 -0.005941094 -0.001486138 0.000714882 0.002965007 0.002079911 -0.014465781 0.033567516 0.010027658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.02504687201 -1364.02507516868 -0.000028296670 -1364.02516744998 -0.000092281297 -1364.02516681196 0.000000638020 -1364.02516832509 -0.000001513130 -1364.02516851440 -0.000000189310 -1364.02516859181 -0.000000077408 -1364.02516859587 -0.000000004065 -1364.02516859600 -0.000000000130 -1364.02516859598 0.000000000027 -1364.02516860 10 1.358047775956e+03 -7.356438761350e+03 2.553733107384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.685083 -18.759223 -13.988243 -9.975808 -9.962101 -9.936416 -9.924437 -9.921412 -9.920047 -9.913875 -9.912420 -9.911794 -9.911130 -9.909086 -9.908939 -9.908372 -9.907501 -9.907447 -9.906228 -9.905800 -9.904988 -9.904280 -9.903814 -9.164108 -6.990154 -6.976371 -6.975277 -0.936144 -0.833073 -0.818246 -0.789023 -0.759167 -0.739574 -0.706906 -0.679241 -0.673179 -0.672975 -0.665316 -0.639028 -0.633894 -0.592067 -0.576328 -0.553396 -0.545524 -0.537263 -0.524113 -0.514583 -0.484328 -0.471690 -0.462391 -0.434349 -0.428127 -0.424737 -0.416561 -0.411472 -0.404993 -0.401266 -0.397108 -0.391563 -0.387911 -0.380124 -0.373724 -0.371704 -0.352545 -0.351195 -0.343959 -0.338453 -0.332775 -0.327905 -0.324822 -0.321412 -0.320289 -0.311619 -0.309617 -0.307824 -0.299246 -0.294529 -0.278284 -0.273865 -0.268869 -0.235810 -0.227594 -0.222054 -0.213531 -0.211074 -0.200866 -0.158876 -0.048138 -0.043744 -0.029660 -0.027645 -0.004763 0.048591 0.070534 0.083237 0.085224 0.090647 0.100657 0.103895 0.104524 0.107950 0.111976 0.114014 0.120121 0.123113 0.129002 0.130767 0.137587 0.139677 0.143907 0.147830 0.155268 0.158695 0.165121 0.171020 0.175502 0.182658 0.188324 0.189038 0.191549 0.192649 0.199418 0.203697 0.205903 0.216929 0.225291 0.229999 0.231360 0.236303 0.242580 0.250416 0.251094 0.254108 0.259190 0.269337 0.269953 0.277782 0.281002 0.284327 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22401 0.97485 1.00954 1.09251 0.91812 1.79235 1.79458 1.80052 0.22810 0.22809 0.22794 0.79078 0.81815 0.89001 0.76416 0.80934 0.93902 1.13234 0.85932 0.93598 0.95244 0.93936 1.23808 1.24495 0.15996 0.40124 0.43138 1.15938 0.83098 0.83138 0.72131 0.89231 0.90044 1.21948 0.07211 0.03312 0.42585 1.17444 0.81363 0.73035 0.61945 0.77925 0.85797 0.87994 -0.02340 0.06535 0.07255 1.17426 0.81390 0.71376 0.72775 0.90865 0.87773 0.85985 0.24050 0.18087 0.08872 1.17431 0.81417 0.72372 0.63776 0.89355 0.92184 0.83842 0.15085 0.22429 0.09786 1.17433 0.81418 0.72374 0.63774 0.86321 0.91368 0.86726 0.11215 0.19425 0.14140 1.17434 0.81372 0.75000 0.38204 0.90000 0.88095 0.81608 -0.07532 -0.19093 0.09330 1.17436 0.81373 0.75220 0.39822 0.88999 0.87427 0.83377 -0.00624 -0.04237 0.04591 1.17439 0.81378 0.75371 0.40563 0.92121 0.86822 0.79531 -0.18778 -0.04765 0.12887 1.17436 0.81379 0.75313 0.39277 0.87320 0.90311 0.81919 -0.08582 -0.09596 0.05971 1.17448 0.81379 0.73506 0.80247 0.83033 0.86429 0.83679 0.03569 0.06233 0.21287 1.17436 0.81400 0.75058 0.56136 0.89666 0.90205 0.82248 0.23003 0.06434 0.16616 1.17436 0.81404 0.74954 0.55822 0.92863 0.89360 0.80307 0.16283 0.16414 0.23564 1.17437 0.81403 0.75019 0.56259 0.89492 0.89987 0.82452 0.21704 0.13365 0.20097 1.17442 0.81407 0.74566 0.62592 0.73389 0.94185 0.90661 0.02501 0.16694 0.14495 1.17438 0.81406 0.75307 0.52310 0.89370 0.91264 0.80856 -0.03046 0.17846 0.22359 1.17441 0.81413 0.75269 0.54228 0.88139 0.89296 0.83061 0.10399 0.05520 0.20880 1.17441 0.81414 0.75479 0.53219 0.93298 0.88425 0.78950 0.11236 0.04397 0.19328 1.17442 0.81416 0.75460 0.53108 0.87148 0.91125 0.82030 0.03803 0.15913 0.15941 1.17434 0.81413 0.73207 0.64249 0.79627 0.94396 0.88991 0.02776 0.20329 0.17169 1.17431 0.81434 0.73492 0.68289 0.87832 0.87478 0.91803 0.17034 0.16235 0.20340 1.17430 0.81434 0.73425 0.68888 0.93016 0.81349 0.93015 0.21047 0.10208 0.21643 0.51665 0.24118 0.51329 0.24135 0.51717 0.24106 0.51503 0.25415 0.51502 0.25044 0.51528 0.22707 0.51617 0.23780 0.51644 0.24119 0.51539 0.26050 0.51843 0.28008 0.51183 0.23555 0.51613 0.25769 0.51537 0.25391 0.51612 0.25866 0.51015 0.29944 0.51312 0.25563 0.50918 0.30204 0.51321 0.26704 0.51376 0.25577 0.51543 0.26248 0.51314 0.26310 0.50807 0.30380 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 Cl O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.045883 -0.295059 -0.086361 0.030485 -0.585999 -0.476753 -0.441930 0.455835 0.266161 0.374305 0.392514 -0.368087 -0.382006 -0.484045 -0.472148 -0.279315 -0.251093 -0.256469 -0.231877 -0.233852 -0.395910 -0.613684 -0.614534 0.242173 0.245362 0.241771 0.230821 0.234539 0.257652 0.246029 0.242369 0.224116 0.201496 0.252627 0.226176 0.230720 0.225213 0.190413 0.231254 0.188779 0.219750 0.230467 0.222091 0.223756 0.188132 0.00000 1.76978391e-01 8.98826038e-01 5.22385685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4498 2.2846 1.3278 2.6804 -123.0698 -140.8730 -143.5237 -0.2165 6.1902 -0.1616 12.7523 -5.0508 -7.7015 -0.2165 6.1902 -0.1616 49.3359 81.5318 19.6753 31.3250 8.5548 -11.6463 15.7034 27.7283 -14.3333 11.2894 -6002.7488 -3419.6915 -1033.4474 -149.5306 -5.4971 -89.4603 -111.5134 -22.2472 -61.1663 -1573.9248 -1328.0333 -743.2007 55.5033 -33.9627 -67.8604 0 -1364.0251686 9.317E-9 8.479E-6 9.4810496,-3.7551727,-5.7258769,-0.1609791,4.6022265,-0.1201607 C01 [X(C20H22Cl1N1O1)] 0.1769784 0.898826 0.5223857 @ 0.000017701 0.000011733 0.000010671 -0.000028580 0.000012948 0.000010814 -0.000001976 -0.000012323 0.000016744 0.000000877 0.000006688 0.000015520 -0.000001409 0.000002638 0.000005503 0.000005942 0.000007910 -0.000003735 0.000000163 0.000007162 -0.000007590 0.000015071 -0.000000681 0.000004043 -0.000005451 -0.000002075 -0.000009459 -0.000009972 -0.000001339 -0.000013402 0.000001090 0.000006524 -0.000004124 -0.000026536 -0.000023393 0.000003487 0.000000240 -0.000005284 -0.000006793 0.000006763 0.000003603 -0.000000032 -0.000004003 -0.000000138 -0.000003727 0.000038258 -0.000023393 -0.000016248 0.000010556 0.000010470 0.000003915 -0.000001040 0.000000458 -0.000003233 -0.000000968 0.000001655 0.000003999 -0.000004398 -0.000006463 -0.000014999 0.000003127 -0.000003114 -0.000005506 0.000003312 -0.000010393 -0.000000309 -0.000009107 0.000013507 0.000003957 0.000000389 0.000005464 -0.000007428 0.000001899 0.000005809 0.000002558 -0.000000294 0.000004444 -0.000003956 0.000000176 0.000007045 -0.000004533 0.000000728 0.000008567 -0.000002150 -0.000002499 -0.000004693 0.000000419 -0.000001053 0.000005100 -0.000002211 -0.000002831 0.000001599 -0.000009932 -0.000002726 0.000005469 0.000005733 -0.000004293 0.000010355 0.000002456 -0.000000382 -0.000002013 0.000006122 -0.000003746 -0.000007373 -0.000008198 0.000000132 0.000000426 0.000002377 -0.000003691 -0.000003580 -0.000011615 -0.000000703 -0.000004734 0.000006716 0.000000313 -0.000004668 0.000010575 0.000002152 -0.000004836 0.000007402 0.000002874 0.000000104 0.000007364 0.000002621 -0.000004134 0.000010267 0.000001999 -0.000004571 -0.000005855 0.000001577 -0.000003481 0.000002654 -0.000002301 -0.000006998 0.000001740 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,19,15,14,13,17,7,6,21,16,5,11,10,9,12,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s1s8;s9;s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029262 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6730999999998 0 1 AuxInfo=1/0/N:22,23,20,18,19,15,14,13,17,7,6,21,16,5,11,10,9,12,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s1s8;s9;s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18428.inp" -scrdir="/scratch/" chk=000029262-Freq.chk nprocshared=8 mem=31GB #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 000029262 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000065 0.077764 0.014267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.237058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.6327720103 282 652 282 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,19,15,14,13,17,7,6,21,16,5,11,10,9,12,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s1s8;s9;s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919253 0.000000 5.703675 3.735469 0.000000 3.467847 1.452642 4.963866 0.000000 5.353713 4.080377 7.423858 2.628907 0.000000 4.520366 2.535459 5.353388 1.582545 2.552397 0.000000 5.514375 3.888159 6.839177 2.581918 1.572820 1.560136 0.000000 2.870324 2.467114 6.196026 1.543474 2.485984 2.489740 2.921146 0.000000 4.604499 2.491284 5.466512 1.539205 2.452429 2.512684 2.919554 2.475225 0.000000 4.165902 3.731497 7.403334 2.462318 1.526882 2.877629 2.479185 1.432249 2.825133 0.000000 5.507645 3.753625 6.801697 2.476317 1.522741 2.904101 2.493479 2.875806 1.418862 2.461934 0.000000 1.829288 2.999059 6.553089 2.687505 3.785508 3.659687 4.208264 1.410333 3.700103 2.429498 4.203880 0.000000 5.171536 2.932635 5.091127 2.625106 3.776631 3.684955 4.241401 3.631497 1.407382 4.127165 2.453223 4.629116 0.000000 4.647133 4.939335 8.660977 3.798957 2.589412 4.171368 3.593264 2.479687 4.146821 1.405885 3.628989 2.823325 5.363717 0.000000 6.725491 4.940254 7.655390 3.799605 2.620035 4.212595 3.645140 4.192704 2.452307 3.644313 1.407925 5.438897 2.843745 4.568466 0.000000 4.135842 1.474866 2.497572 2.495981 4.956602 2.938705 4.423041 3.815305 3.215294 4.940649 4.494980 4.429930 3.326945 6.234441 5.546009 0.000000 2.738114 4.412582 7.949213 3.951452 4.330726 4.752839 4.956693 2.463748 4.788961 2.806959 4.982618 1.416237 5.760481 2.442512 6.101223 5.841644 0.000000 6.453176 4.348099 6.186222 3.895767 4.332793 4.784393 5.004852 4.740965 2.436243 4.921854 2.818824 5.772834 1.416572 6.036574 2.454692 4.649715 6.750374 0.000000 4.076415 5.213078 8.900531 4.385219 3.868764 4.961036 4.711325 2.856726 4.969966 2.436021 4.753514 2.448679 6.071472 1.413987 5.735276 6.614457 1.409121 6.865640 0.000000 7.134681 5.175072 7.382325 4.352374 3.886761 4.995377 4.764518 4.969866 2.819604 4.732547 2.438652 6.118976 2.456623 5.707165 1.417111 5.603735 6.903676 1.414652 6.726448 0.000000 4.316886 2.396849 1.480917 3.744779 6.314520 4.434492 5.920391 4.850830 4.345650 6.121987 5.729937 5.136127 4.082275 7.328100 6.675336 1.536917 6.527791 5.328290 7.501207 6.500839 0.000000 6.200290 4.814046 1.477030 6.167442 8.719073 6.641490 8.166260 7.239557 6.756225 8.540438 8.129907 7.363289 6.335434 9.717309 8.999884 3.781826 8.701804 7.420127 9.788365 8.681011 2.461164 0.000000 6.761985 4.434210 1.477436 5.445781 7.674884 5.813062 7.152634 6.828817 5.559187 7.894161 6.826408 7.390959 4.913153 9.224808 7.443161 3.143696 8.802004 5.738412 9.628490 6.959487 2.469677 2.444559 0.000000 6.291034 5.182320 8.494001 3.731571 1.103146 3.523713 2.221714 3.435167 3.412739 2.189806 2.196685 4.611089 4.630797 2.724245 2.790344 6.038352 4.893937 4.935773 4.130419 4.193219 7.408139 9.807355 8.686885 0.000000 4.227852 2.759138 5.421583 2.190107 3.303032 1.104400 2.216276 2.717399 3.464356 3.262938 3.904946 3.552927 4.604282 4.362943 5.256410 3.150912 4.591703 5.796493 4.930234 6.065623 4.532912 6.577171 6.118867 4.207260 0.000000 5.233423 2.782167 4.808754 2.200727 3.299532 1.103228 2.200791 3.455123 2.778217 3.883269 3.300061 4.609451 3.647726 5.217950 4.417397 2.611829 5.787947 4.682864 6.042345 4.998843 4.143290 6.184026 5.096756 4.207990 1.785800 0.000000 6.503862 4.554141 7.088694 3.326715 2.198123 2.209168 1.104403 3.926677 3.317248 3.445498 2.747765 5.262019 4.457604 4.526441 3.577997 4.815022 6.036400 5.010729 5.733181 4.643707 6.339902 8.488022 7.209493 2.550033 2.957664 2.335418 0.000000 5.743836 4.554986 7.531040 3.331203 2.197828 2.207858 1.104419 3.308831 3.920451 2.732466 3.454759 4.381475 5.282151 3.509914 4.576377 5.139471 4.914194 6.075596 4.554090 5.783282 6.616398 8.793353 7.977049 2.536007 2.354661 2.937115 1.785374 0.000000 4.864616 2.605641 4.220804 2.873812 4.622910 4.042955 4.915669 3.955661 2.172766 4.756370 3.443923 4.726290 1.094750 5.987707 3.937822 2.807407 5.964122 2.188339 6.506281 3.451478 3.208294 5.372333 4.081587 5.563631 4.803980 3.921371 5.200155 5.909723 0.000000 5.742347 5.881758 9.571579 4.631510 2.823199 4.811505 3.904703 3.467426 4.771363 2.171201 3.953816 3.918818 5.984758 1.095555 4.657360 7.107807 3.439219 6.468228 2.185054 5.905189 8.276143 10.686210 10.052442 2.505433 5.072257 5.806424 4.675924 3.722515 6.730319 0.000000 7.522106 5.899981 8.694283 4.653697 2.884495 4.868581 3.977850 4.851535 3.447397 4.012387 2.177508 6.078847 3.940112 4.696094 1.096464 6.534811 6.555359 3.449539 5.962598 2.186452 7.723811 10.056099 8.477258 2.612644 5.869859 5.127416 3.802441 4.754500 5.033971 4.524696 0.000000 4.448087 2.135061 2.724534 2.927540 5.203862 2.824105 4.359604 4.151337 3.899157 5.214130 5.011784 4.738834 4.254098 6.473564 6.151383 1.106856 6.102767 5.553058 6.853891 6.374506 2.171439 3.929231 3.544098 6.253384 2.728882 2.411499 4.727794 4.905531 3.864581 7.323266 7.058646 0.000000 5.018889 2.137493 2.812098 2.679083 4.790212 2.988792 4.280382 4.181699 2.884389 5.088619 4.096045 5.046073 2.786006 6.461306 4.958460 1.109155 6.433114 3.944067 7.038161 4.888739 2.202205 4.249139 2.905511 5.813538 3.515231 2.383876 4.442951 5.149351 2.395217 7.227197 5.953867 1.801418 0.000000 2.798239 5.076588 8.394660 4.849631 5.423849 5.688863 5.999396 3.443814 5.739596 3.900789 6.030243 2.170765 6.604553 3.439371 7.126334 6.481594 1.093930 7.617916 2.180778 7.854686 6.976305 8.987931 9.347651 5.975934 5.417682 6.696900 7.088862 5.909483 6.687879 4.352198 7.596525 6.728156 7.177719 0.000000 7.091879 5.011033 6.292702 4.797043 5.427560 5.733654 6.059374 5.680609 3.429884 5.961532 3.914563 6.606910 2.179701 7.049669 3.445660 5.153227 7.604442 1.095869 7.801251 2.177900 5.572047 7.430305 5.662656 6.019249 6.716161 5.533607 6.025493 7.139369 2.520516 7.498367 4.352637 6.121725 4.413269 8.404243 0.000000 4.905406 6.289197 9.955994 5.479390 4.769029 6.004407 5.644478 3.951708 6.013932 3.433555 5.698604 3.438012 7.089397 2.185416 6.570083 7.696954 2.169764 7.805558 1.095090 7.582732 8.547952 10.800679 10.706867 4.849136 5.930400 7.093654 6.634301 5.379025 7.539902 2.528684 6.677658 7.918062 8.132932 2.507890 8.725593 0.000000 8.168820 6.249343 8.264563 5.447696 4.791925 6.041705 5.703647 6.018457 3.915428 5.685007 3.432524 7.139605 3.447551 6.548242 2.181251 6.622306 7.847562 2.178830 7.586738 1.095837 7.456174 9.546246 7.712261 4.921812 7.122674 5.999742 5.476349 6.693569 4.355530 6.627211 2.517581 7.402035 5.849936 8.785321 2.505494 8.374137 0.000000 4.384956 2.618078 2.173220 3.893254 6.387085 4.885362 6.255095 4.919995 4.186132 6.167175 5.603875 5.177925 3.630649 7.340966 6.402108 2.178059 6.530711 4.768982 7.495493 6.048124 1.119477 2.937412 2.686509 7.459994 5.152344 4.669379 6.679897 7.043417 2.606885 8.282508 7.485252 3.094131 2.549183 6.964293 4.871199 8.524753 6.944723 0.000000 3.695827 2.569884 2.114025 4.009752 6.636025 4.725141 6.243322 4.836612 4.883642 6.207894 6.241753 4.832157 4.804739 7.289912 7.304357 2.145577 6.159460 6.122890 7.268257 7.249399 1.104548 2.544139 3.396421 7.738957 4.594332 4.627045 6.806941 6.800976 3.967032 8.301649 8.327251 2.486364 3.087440 6.462786 6.425692 8.266805 8.243723 1.785194 0.000000 6.344406 5.153561 2.180642 6.537123 9.101775 7.229714 8.724013 7.539251 6.986370 8.861524 8.393581 7.585532 6.395044 10.002039 9.176021 4.304545 8.890318 7.392351 10.013475 8.727870 2.819477 1.119982 2.790774 10.189729 7.249816 6.835616 9.077408 9.410211 5.350458 10.986906 10.258944 4.682081 4.720031 9.121360 7.274386 11.004178 9.540712 2.869451 2.901345 0.000000 7.246195 5.741273 2.120428 7.031568 9.517171 7.346904 8.855123 8.180548 7.582916 9.440832 8.921788 8.370806 7.140047 10.653704 9.750789 4.566912 9.720435 8.153947 10.779099 9.401090 3.409945 1.105214 2.670031 10.589119 7.272710 6.773060 9.081335 9.473061 6.208428 11.597219 10.792856 4.572338 4.901540 10.026116 8.116201 11.801891 10.227295 3.920185 3.577115 1.798009 0.000000 5.738070 4.792489 2.122023 6.185923 8.777397 6.630093 8.186609 7.095094 6.995722 8.446730 8.356371 7.051516 6.757323 9.538674 9.350716 3.936085 8.328464 7.956207 9.485766 9.168873 2.686865 1.104085 3.398239 9.874971 6.393104 6.301197 8.616319 8.698613 5.829491 10.544353 10.387411 3.916415 4.639473 8.519465 8.074508 10.458076 10.096949 3.320498 2.306121 1.800030 1.787341 0.000000 6.761849 4.126209 2.131741 4.890967 6.900729 5.124536 6.350764 6.367264 4.855453 7.293188 6.021662 7.116951 4.253511 8.666343 6.580288 2.818413 8.524013 5.011545 9.213545 6.132183 2.714659 3.403751 1.103568 7.866009 5.565108 4.313671 6.298803 7.223617 3.600980 9.419010 7.578872 3.233866 2.229934 9.179839 5.023232 10.304954 6.877379 2.942862 3.764894 3.816771 3.662745 4.233238 0.000000 7.727120 5.432033 2.120548 6.417944 8.585518 6.620423 7.945491 7.825668 6.554120 8.869910 7.769739 8.396152 5.931204 10.214094 8.355596 4.062868 9.810435 6.680198 10.637563 7.860723 3.415949 2.667086 1.104677 9.576616 6.869883 5.814025 7.918729 8.734042 5.146362 11.025496 9.360152 4.253324 3.813786 10.346911 6.557152 11.718764 8.563596 3.736509 4.218648 3.108346 2.413656 3.659423 1.782538 0.000000 6.932316 4.756865 2.175161 5.785647 8.000959 6.395653 7.683743 7.098558 5.710290 8.171542 7.003299 7.604472 4.830898 9.469432 7.492187 3.693037 8.986950 5.513271 9.832573 6.831874 2.817742 2.785965 1.120813 9.003164 6.790004 5.766942 7.770876 8.571983 3.901634 10.303712 8.553838 4.326586 3.424533 9.497429 5.250661 10.893364 7.507653 2.575132 3.725388 2.667052 3.112547 3.806303 1.798781 1.800664 0.000000 C20H22ClNO 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 0 305.6730999999998 AuxInfo=1/0/N:22,23,20,18,19,15,14,13,17,7,6,21,16,5,11,10,9,12,8,4,1,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3/rA:45ClONCCCCC3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s4;s5s8;s5s9;s1s8;s9;s10;s11;s2;s12;s13;s14s17;s15s18;s3s16;s3;s3;s5;s6;s6;s7;s7;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3140948 0.1882939 0.1375695 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= 17391 NPrTT= 87284 LenC2= 15307 LenP2D= 47911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.91D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1363.67940355302 -1363.78399343386 -0.104589880837 -1363.99959072035 -0.215597286498 -1363.99532795585 0.004262764505 -1364.02156503297 -0.026237077121 -1364.02467543893 -0.003110405964 -1364.02473574500 -0.000060306061 -1364.02475708748 -0.000021342485 -1364.02517714461 -0.000420057134 -1364.02517691357 0.000000231046 -1364.02517777024 -0.000000856672 -1364.02517814762 -0.000000377374 -1364.02517819805 -0.000000050436 -1364.02517820043 -0.000000002383 -1364.02517820073 -0.000000000291 -1364.02517820077 -0.000000000048 -1364.02517820 16 1.358047749998e+03 -7.356438668674e+03 2.553732968465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490377. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.09D+02 7.07D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.16D+02 1.75D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.28D-01 7.37D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.72D-04 1.20D-03. 84 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 6.20D-08 1.86D-05. 8 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.18D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.43D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.635 4.501 246.431 14.615 -1.996 164.130 468.130 31.040 438.058 44.938 6.072 291.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4073.500S Wed May 3 08:54:00 2017 -100.68510 -18.75922 -13.98825 -9.97581 -9.96210 -9.93641 -9.92444 -9.92141 -9.92006 -9.91387 -9.91241 -9.91180 -9.91113 -9.90908 -9.90894 -9.90838 -9.90750 -9.90745 -9.90622 -9.90579 -9.90498 -9.90428 -9.90381 -9.16412 -6.99017 -6.97638 -6.97529 -0.93614 -0.83307 -0.81825 -0.78902 -0.75916 -0.73958 -0.70691 -0.67924 -0.67318 -0.67297 -0.66532 -0.63903 -0.63389 -0.59207 -0.57633 -0.55340 -0.54552 -0.53726 -0.52411 -0.51458 -0.48433 -0.47168 -0.46239 -0.43435 -0.42813 -0.42474 -0.41656 -0.41147 -0.40499 -0.40127 -0.39711 -0.39157 -0.38791 -0.38012 -0.37373 -0.37170 -0.35255 -0.35119 -0.34396 -0.33845 -0.33278 -0.32791 -0.32482 -0.32141 -0.32029 -0.31162 -0.30962 -0.30782 -0.29925 -0.29453 -0.27829 -0.27387 -0.26888 -0.23582 -0.22759 -0.22206 -0.21353 -0.21107 -0.20087 -0.15888 -0.04814 -0.04374 -0.02966 -0.02765 -0.00476 0.04860 0.07054 0.08325 0.08523 0.09065 0.10066 0.10389 0.10452 0.10795 0.11197 0.11401 0.12012 0.12311 0.12900 0.13077 0.13758 0.13968 0.14391 0.14783 0.15527 0.15869 0.16512 0.17102 0.17550 0.18266 0.18831 0.18903 0.19154 0.19265 0.19941 0.20369 0.20591 0.21692 0.22529 0.22997 0.23135 0.23630 0.24259 0.25040 0.25108 0.25411 0.25918 0.26934 0.26996 0.27778 0.28098 0.28432 0.29460 0.30089 0.30394 0.30633 0.31213 0.31952 0.32815 0.33380 0.33666 0.33896 0.34345 0.35016 0.35579 0.35780 0.36589 0.37058 0.37235 0.37633 0.38008 0.38130 0.38468 0.39249 0.39789 0.40736 0.41183 0.41269 0.41989 0.42203 0.43383 0.44506 0.44845 0.45924 0.46298 0.47029 0.47795 0.47901 0.48305 0.48848 0.51606 0.51832 0.52291 0.53651 0.54302 0.54882 0.55236 0.57478 0.58538 0.59653 0.61054 0.62219 0.62410 0.63159 0.63801 0.64971 0.66157 0.67526 0.68338 0.69495 0.70088 0.71605 0.73086 0.73860 0.75111 0.76606 0.79193 0.79865 0.81534 0.84471 0.85513 0.88040 0.90490 0.90835 0.92232 0.92752 0.93270 0.93827 0.94709 0.95266 0.96265 0.97956 0.99642 1.00635 1.02048 1.02933 1.04084 1.04895 1.06699 1.07479 1.09020 1.09081 1.11069 1.12574 1.13235 1.13947 1.14349 1.15536 1.16720 1.17627 1.19431 1.21203 1.22997 1.25148 1.25949 1.27307 1.27917 1.28886 1.29996 1.32127 1.37617 1.39297 1.40121 1.45752 1.50361 1.50616 1.62873 1.90984 5.90159 5.93346 5.96453 8.89727 22.27946 22.40644 22.51095 22.52201 22.55901 22.57211 22.58601 22.58765 22.59503 22.60044 22.65201 22.65362 22.67251 22.68979 22.70151 22.71121 22.72117 22.76224 22.80924 22.81904 31.52144 41.63569 217.80740 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 Cl O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.045828 -0.295135 -0.086392 0.030467 -0.585850 -0.476762 -0.441848 0.455553 0.266359 0.374341 0.392459 -0.368075 -0.382136 -0.484093 -0.472047 -0.279236 -0.251041 -0.256450 -0.231819 -0.233919 -0.395826 -0.613608 -0.614520 0.242147 0.245377 0.241763 0.230788 0.234505 0.257654 0.246049 0.242336 0.224086 0.201465 0.252626 0.226148 0.230721 0.225221 0.190383 0.231251 0.188754 0.219732 0.230452 0.222088 0.223755 0.188106 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 Cl O N C C C C C C C C C C C C C C C C C C C C -0.045828 -0.295135 -0.086392 0.030467 -0.343703 0.010378 0.023445 0.455553 0.266359 0.374341 0.392459 -0.368075 -0.124483 -0.238044 -0.229711 0.146315 0.001584 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