Gaussian 09 GINC-KIMIK2072 CBGUSER 000218656 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.6886999999997 0 1 AuxInfo=1/0/N:12,13,28,26,27,24,25,23,21,20,11,10,19,22,8,17,18,16,15,14,9,1,7,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,24.2,25.1/rA:49ClOOOO1N2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s3s8;s4s8;s9;s9;s4s6;s5s7s14;s6;s16;s7s17;s16;s17;s18;s1s20;s21s22;s19;s19;s24;s25;s26s27;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25371.inp" -scrdir="/scratch/" chk=000218656.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 000218656 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 22 8 9 9 10 11 14 15 14 16 15 18 41 10 11 29 12 13 30 31 32 33 34 35 36 37 38 39 15 40 17 19 18 20 21 24 25 22 42 23 43 23 44 26 45 27 46 28 47 28 48 49 1.7193 1.4471 1.4494 1.4462 1.4463 1.4493 1.4099 1.209 1.4651 1.2947 1.4201 1.4227 1.0289 1.5391 1.5341 1.1122 1.516 1.5202 1.101 1.1025 1.1112 1.1018 1.0954 1.0967 1.0992 1.0965 1.096 1.096 1.5521 1.1266 1.4884 1.4906 1.4122 1.4083 1.4182 1.4039 1.4028 1.3896 1.0953 1.387 1.091 1.4039 1.0924 1.3965 1.0898 1.3978 1.0914 1.3996 1.0894 1.3982 1.0897 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 9 11 14 15 15 18 2 2 2 10 10 11 2 2 2 3 3 12 3 3 3 8 8 30 4 4 4 8 8 32 9 9 9 34 34 35 9 9 9 37 37 38 4 4 4 6 6 15 5 5 7 6 6 17 16 16 18 7 7 17 16 16 24 17 17 22 18 18 23 1 1 20 21 21 22 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 9 10 14 16 18 41 41 10 11 29 11 29 29 3 12 13 12 13 13 8 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 15 40 15 40 40 7 14 14 17 19 19 18 20 20 17 21 21 24 25 25 22 42 42 23 43 43 20 23 23 22 44 44 26 45 45 27 46 46 28 47 47 28 48 48 27 49 49 110.4707 110.1989 119.2235 121.8813 127.5898 115.7112 116.5618 104.7062 107.2915 104.8246 115.1366 113.454 110.5188 105.2162 107.8792 109.8158 108.1326 109.7756 115.5043 105.7817 107.0535 105.4883 114.3464 113.5724 109.9053 109.9739 100.7269 110.6138 110.5382 114.5177 109.6057 111.6054 110.9024 110.4683 108.7935 107.4977 107.418 111.2044 111.1908 111.1002 107.1596 107.5821 108.4325 110.5661 111.6077 100.6259 108.7765 114.4478 110.6775 117.5822 126.4457 115.9685 125.7225 117.4221 116.855 123.0133 118.0174 118.9651 123.1299 116.8262 120.0203 119.707 120.084 120.1998 119.963 119.7198 120.3166 120.4632 119.8907 119.6422 119.4501 118.9739 121.5755 118.9874 120.7685 120.2435 119.702 120.1694 120.1278 119.7154 120.0044 120.2789 120.1675 119.8682 119.9641 120.1475 119.8018 120.0495 120.0663 119.9424 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 9 9 9 14 14 14 11 11 11 16 16 16 14 14 18 18 41 41 15 15 41 41 2 2 2 11 11 11 29 29 29 2 2 2 10 10 10 29 29 29 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 12 12 12 4 4 6 6 40 40 6 6 19 19 6 6 17 17 16 16 20 20 16 16 18 18 7 7 17 17 16 16 25 25 16 16 24 24 17 17 42 42 18 18 43 43 1 1 20 20 19 19 45 45 19 19 46 46 24 24 47 47 25 25 48 48 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 16 16 15 15 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 11 29 3 12 13 2 12 13 8 30 31 8 32 33 6 15 40 4 15 40 17 19 5 14 5 14 17 21 17 21 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 7 5 7 5 7 18 20 18 20 24 25 24 25 7 21 7 21 22 42 22 42 23 43 23 43 26 45 26 45 27 46 27 46 1 23 1 23 22 44 22 44 21 44 21 44 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 49 -13.5634 109.2331 -133.2416 19.5149 134.769 -98.5654 -17.8101 -132.889 100.2973 9.6605 -112.6699 130.2943 83.2978 -160.0369 -44.1796 -56.1275 65.0963 -177.4692 -169.8154 67.2978 -57.0523 0.8831 -179.3587 -176.8094 3.8383 7.6289 -171.7235 35.3613 -146.4122 -149.1095 29.1171 2.329 119.8702 -112.8901 -115.2259 2.3153 129.555 116.0461 -126.4127 0.827 134.4472 24.1036 -100.2783 -109.4642 140.1922 15.8103 20.7044 -89.6393 145.9789 71.9155 -166.607 -47.6226 -174.7664 -53.289 65.6954 -51.3524 70.1251 -170.8906 63.8057 -176.8656 -55.9959 -51.4096 67.9191 -171.2112 -173.954 -54.6253 66.2444 -10.121 169.1654 112.137 -68.5766 -121.3121 57.9743 -40.9331 139.8213 139.3076 -39.938 131.6504 -47.2477 -48.5697 132.5322 0.7344 -177.4378 179.9732 1.801 178.4608 -1.2445 -0.8162 179.4785 -179.7349 0.9796 -1.4501 179.2643 -179.1215 0.5495 -0.2247 179.4463 179.3454 -0.2421 0.4527 -179.1348 179.7033 -0.5534 -0.5932 179.1501 0.0869 -179.6233 179.3743 -0.3359 -179.3327 0.3791 0.9228 -179.3654 -0.1051 179.7303 -179.7763 0.0591 -0.3517 -179.9665 179.2347 -0.3802 0.2062 179.9774 -179.6291 0.1421 0.0237 -179.7474 179.6376 -0.1335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 294 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 19081 LenP2D= 58522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.77D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00195 0.00444 0.00505 0.00827 0.00956 0.01006 0.01356 0.01445 0.01623 0.01704 0.01735 0.01785 0.01935 0.02023 0.02051 0.02074 0.02086 0.02103 0.02104 0.02108 0.02113 0.02119 0.02123 0.02130 0.02152 0.02183 0.02290 0.02575 0.02855 0.03469 0.03900 0.04236 0.04401 0.04875 0.04989 0.05487 0.05724 0.05780 0.05787 0.05836 0.05880 0.05983 0.07317 0.08149 0.08395 0.08988 0.09329 0.09902 0.10677 0.11139 0.11887 0.14378 0.14994 0.15183 0.15593 0.15804 0.15949 0.15975 0.15993 0.15999 0.16001 0.16001 0.16002 0.16015 0.16038 0.16052 0.16072 0.16162 0.16278 0.19058 0.19596 0.19804 0.20450 0.21443 0.22001 0.22022 0.22436 0.22649 0.23371 0.23777 0.24561 0.24769 0.24912 0.25017 0.25275 0.26800 0.27340 0.28075 0.29413 0.29949 0.30534 0.30841 0.31004 0.31796 0.32459 0.32519 0.32853 0.33424 0.33590 0.33709 0.33887 0.34054 0.34115 0.34156 0.34208 0.34223 0.34279 0.34477 0.34549 0.34669 0.34689 0.34729 0.34848 0.34866 0.34919 0.35085 0.35544 0.36686 0.38336 0.38979 0.39736 0.40227 0.40844 0.41611 0.41721 0.41786 0.42892 0.43124 0.43576 0.44560 0.45406 0.45627 0.45783 0.45855 0.46495 0.46983 0.48310 0.64690 0.65979 0.96207 RFO step: Lambda=-2.32720632D-07. 1 2 3 0.00133457 0.00000162 0.00000000 0.00000123 0.00000082 0.00000082 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 A90 A91 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 3.43838 2.82273 2.81678 2.81761 2.79120 2.80131 2.71304 2.37408 2.77896 2.49361 2.65631 2.68519 1.93843 2.90859 2.91232 2.09253 2.89226 2.89600 2.09819 2.07367 2.08094 2.08510 2.08548 2.08644 2.08359 2.08440 2.08578 2.08634 2.94142 2.10135 2.82960 2.82860 2.70853 2.69059 2.68709 2.68681 2.68691 2.64695 2.06593 2.65505 2.07074 2.66733 2.06639 2.66764 2.06974 2.66269 2.06886 2.67204 2.07002 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0.01616 0.00121 3.11861 3.10784 -0.04464 0.00446 3.13517 3.13152 -0.01489 -0.01482 3.12196 -0.00642 -3.13200 3.11489 -0.01069 -3.11762 0.00797 0.02878 -3.12882 -0.00554 3.13024 -3.12303 0.01275 -0.00580 3.13721 -3.13629 0.00673 0.00422 -3.13809 -3.13155 0.00933 0.00144 -3.13945 -3.14159 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000020 0.007780 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.776223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 22 8 9 9 10 11 14 15 14 16 15 18 41 10 11 29 12 13 30 31 32 33 34 35 36 37 38 39 15 40 17 19 18 20 21 24 25 22 42 23 43 23 44 26 45 27 46 28 47 28 48 49 1.8195 1.4937 1.4906 1.491 1.477 1.4824 1.4357 1.2563 1.4706 1.3196 1.4057 1.4209 1.0258 1.5392 1.5411 1.1073 1.5305 1.5325 1.1103 1.0973 1.1012 1.1034 1.1036 1.1041 1.1026 1.103 1.1037 1.104 1.5565 1.112 1.4974 1.4968 1.4333 1.4238 1.4219 1.4218 1.4218 1.4007 1.0932 1.405 1.0958 1.4115 1.0935 1.4117 1.0953 1.409 1.0948 1.414 1.0954 1.4156 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 8 9 11 14 15 15 18 2 2 2 10 10 11 2 2 2 3 3 12 3 3 3 8 8 30 4 4 4 8 8 32 9 9 9 34 34 35 9 9 9 37 37 38 4 4 4 6 6 15 5 5 7 6 6 17 16 16 18 7 7 17 16 16 24 17 17 22 18 18 23 1 1 20 21 21 22 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 9 10 14 16 18 41 41 10 11 29 11 29 29 3 12 13 12 13 13 8 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 15 40 15 40 40 7 14 14 17 19 19 18 20 20 17 21 21 24 25 25 22 42 42 23 43 43 20 23 23 22 44 44 26 45 45 27 46 46 28 47 47 28 48 48 27 49 49 108.1501 106.5018 118.2842 120.0213 128.233 113.589 117.2931 101.6782 106.7899 109.7529 117.23 111.3426 109.5181 105.6942 110.5909 107.688 107.3248 110.8404 114.3745 103.3807 110.8831 107.7361 110.5767 113.9099 110.1347 113.285 103.3623 110.4113 107.9362 112.4413 108.8986 110.2946 110.0411 109.9207 108.9343 108.8964 108.7186 110.109 110.2707 110.1352 108.8946 108.4484 108.9413 112.3524 113.649 103.4543 107.9425 112.0301 107.3244 121.125 125.8398 113.0276 123.8809 117.1239 118.9942 122.1573 119.3849 118.4424 122.5562 117.6554 119.7045 121.6975 119.3472 118.9172 120.4754 119.2578 120.2663 121.2187 119.3359 119.4355 119.3996 119.0772 121.5226 118.5853 120.7378 120.6704 120.4326 119.9665 119.5862 120.5645 118.6892 120.7434 120.2084 119.738 120.0528 120.1587 119.7236 120.1177 119.7173 120.134 120.1487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 9 9 9 14 14 14 11 11 11 16 16 16 14 14 18 18 41 41 15 15 41 41 2 2 2 11 11 11 29 29 29 2 2 2 10 10 10 29 29 29 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 12 12 12 4 4 6 6 40 40 6 6 19 19 6 6 17 17 16 16 20 20 16 16 18 18 7 7 17 17 16 16 25 25 16 16 24 24 17 17 42 42 18 18 43 43 1 1 20 20 19 19 45 45 19 19 46 46 24 24 47 47 25 25 48 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 16 16 15 15 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 11 29 3 12 13 2 12 13 8 30 31 8 32 33 6 15 40 4 15 40 17 19 5 14 5 14 17 21 17 21 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 7 5 7 5 7 18 20 18 20 24 25 24 25 7 21 7 21 22 42 22 42 23 43 23 43 26 45 26 45 27 46 27 46 1 23 1 23 22 44 22 44 21 44 21 44 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 27.9068 151.3015 -90.0687 -7.7049 108.1435 -126.2263 -16.9754 -135.0306 99.4258 34.2554 -84.262 155.1513 85.1123 -158.3478 -42.0139 -56.8733 66.0622 -177.8965 -158.4927 75.4181 -42.5308 -4.437 175.1736 176.1231 -2.9357 7.3068 -171.752 41.9632 -141.3819 -149.5746 27.0802 -37.7451 80.9847 -154.36 -153.7274 -34.9976 89.6577 79.0809 -162.1893 -37.534 133.9033 20.0901 -100.0436 -112.9527 133.2341 13.1004 15.1206 -98.6926 141.1736 66.9824 -172.8084 -53.1027 -178.1899 -57.9807 61.725 -54.7902 65.419 -174.8753 61.885 -177.927 -57.6641 -53.2785 66.9096 -172.8275 -174.7645 -54.5765 65.6864 -13.8674 165.1387 111.4559 -69.5379 -127.6126 51.3935 -39.5805 141.8691 140.8157 -37.7347 148.0239 -29.7068 -32.3457 149.9236 0.459 -176.1297 179.0225 2.4338 177.3978 -2.3311 -1.2065 179.0646 -178.4276 2.7308 -1.6735 179.4848 -177.6709 0.9315 0.0692 178.6717 178.0539 -2.5626 0.2597 179.6432 179.4236 -0.8509 -0.8503 178.8752 -0.3694 -179.4499 178.4712 -0.6093 -178.6258 0.4553 1.6479 -179.271 -0.3218 179.3441 -178.9295 0.7364 -0.3366 179.7515 -179.7074 0.3807 0.2458 -179.7986 -179.4191 0.5366 0.0822 -179.8734 -180.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6886999999997 AuxInfo=1/0/N:12,13,28,26,27,24,25,23,21,20,11,10,19,22,8,17,18,16,15,14,9,1,7,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,24.2,25.1/rA:49ClOOOO1N2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s3s8;s4s8;s9;s9;s4s6;s5s7s14;s6;s16;s7s17;s16;s17;s18;s1s20;s21s22;s19;s19;s24;s25;s26s27;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.578315 0.000000 10.407200 2.300505 0.000000 7.983589 3.528156 4.663387 0.000000 8.060671 5.284918 5.565399 2.816954 0.000000 6.283266 4.391894 4.457422 2.363351 3.377059 0.000000 5.926307 6.632345 6.640645 3.726686 2.251273 3.042868 0.000000 9.162910 1.447097 2.381434 2.443878 4.244044 2.946239 5.303803 0.000000 11.298003 1.449355 1.446179 4.639286 5.831135 5.118363 7.236319 2.379439 0.000000 9.027336 2.365095 1.446262 3.501318 4.505506 3.011506 5.330054 1.539084 2.372226 0.000000 9.041495 2.401479 3.491494 1.449251 2.989663 2.911221 4.433488 1.534058 3.332760 2.593829 0.000000 12.293884 2.397471 2.398783 5.877919 7.320376 6.282041 8.639984 3.540482 1.515959 3.524635 4.680604 0.000000 12.044404 2.430086 2.426921 5.025974 5.624791 5.805302 7.364410 3.250472 1.520162 3.260951 3.583277 2.567793 0.000000 6.688223 4.536694 5.121600 1.409852 2.469829 1.465101 2.521089 3.203531 5.459565 3.757104 2.466393 6.735636 5.889220 0.000000 6.922616 5.347739 5.615174 2.451173 1.208988 2.453436 1.420098 4.095386 6.025707 4.349401 3.061924 7.448441 6.117204 1.552081 0.000000 5.167041 5.566790 5.303925 3.577604 4.081871 1.294684 3.001227 4.131752 6.167154 3.891460 4.183793 7.267263 6.888042 2.413795 3.022495 0.000000 4.002094 6.868739 6.707921 4.313761 4.296025 2.478227 2.492893 5.422204 7.528871 5.288835 5.175773 8.692853 8.122494 2.937772 3.140510 1.488369 0.000000 4.505663 7.286286 7.230026 4.367694 3.597420 3.115868 1.422742 5.870595 7.947248 5.835613 5.261062 9.248331 8.297894 2.980857 2.550650 2.549450 1.412156 0.000000 5.382556 5.902048 5.187046 4.725525 5.304855 2.382334 4.305006 4.577955 6.274487 3.944888 5.053340 7.180823 7.165115 3.765627 4.366349 1.490566 2.537988 3.761636 0.000000 2.690046 7.954924 7.762381 5.494791 5.683028 3.618161 3.757752 6.524178 8.636139 6.364795 6.429599 9.688022 9.355180 4.176793 4.515631 2.483495 1.408295 2.429747 2.957951 0.000000 3.980709 8.669196 8.641143 5.597666 4.628230 4.502062 2.420063 7.262219 9.353068 7.252158 6.576936 10.662858 9.656539 4.256009 3.717515 3.837688 2.451427 1.418218 4.903139 2.803973 0.000000 1.719295 9.202135 9.060537 6.476518 6.351164 4.830007 4.207386 7.764531 9.911002 7.653152 7.506461 11.013273 10.543865 5.127234 5.228690 3.766509 2.422630 2.786433 4.299565 1.389618 2.404646 0.000000 2.695466 9.537406 9.465821 6.540752 5.925683 5.207415 3.703245 8.103860 10.248149 8.054795 7.589207 11.471415 10.695711 5.180565 4.924157 4.315353 2.828233 2.435125 5.125893 2.438272 1.387042 1.403935 0.000000 5.337543 6.949579 5.866504 5.865091 5.890080 3.523137 4.690847 5.665832 7.107259 4.769691 6.085778 8.020403 7.881872 4.807132 5.040059 2.503315 3.046132 4.089099 1.403857 3.260603 5.029401 4.374918 5.155104 0.000000 6.149451 5.553936 4.906187 5.016865 6.185505 2.946937 5.475411 4.400752 5.940422 3.827192 5.241474 6.590271 7.068272 4.368075 5.291106 2.507200 3.691942 4.979598 1.402834 3.925587 6.131923 5.293640 6.268040 2.433109 0.000000 6.064063 7.596992 6.250193 7.016801 7.164280 4.701190 6.072922 6.449680 7.585487 5.383938 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2.911861 2.543052 2.565339 1.433291 0.000000 5.552035 6.235743 5.313029 4.777060 5.440185 2.404737 4.324377 4.826630 6.474050 4.409395 5.199257 7.051093 7.633694 3.777801 4.437541 1.496831 2.579803 3.816282 0.000000 2.788336 8.183811 7.924399 5.439301 5.788152 3.670370 3.777805 6.712927 8.830456 6.799594 6.490154 9.408892 10.015818 4.143805 4.554961 2.522194 1.423801 2.454673 3.036352 0.000000 4.096635 8.805831 8.969041 5.514321 4.674738 4.493405 2.432415 7.384702 9.706310 7.587624 6.593404 10.593408 10.632530 4.184627 3.699472 3.856164 2.469025 1.421946 4.965146 2.816569 0.000000 1.819513 9.405899 9.264876 6.398985 6.443896 4.881308 4.236814 7.939624 10.134010 8.084698 7.548815 10.743644 11.286365 5.086845 5.256927 3.812752 2.451961 2.817456 4.391054 1.400708 2.421579 0.000000 2.792703 9.707866 9.750988 6.458830 5.997991 5.238604 3.734378 8.257388 10.550371 8.450076 7.619546 11.305134 11.587877 5.131095 4.934623 4.356916 2.860948 2.463109 5.212356 2.453909 1.404994 1.411491 0.000000 5.225814 7.533502 6.389138 6.063826 6.278174 3.653757 4.860991 6.140631 7.662927 5.536209 6.472248 8.261112 8.732833 4.931673 5.296461 2.549210 3.052990 4.193638 1.421799 3.141695 5.089691 4.275824 5.138020 0.000000 6.614756 5.597416 4.435269 4.926438 6.108596 2.863646 5.415403 4.350489 5.616450 3.871447 5.123641 5.978301 6.873109 4.293568 5.220448 2.519582 3.818904 5.055717 1.421849 4.220386 6.267691 5.609602 6.513667 2.449127 0.000000 6.050734 8.177533 6.693904 7.202326 7.524319 4.813825 6.237312 6.896863 8.065204 6.107104 7.462903 8.527916 9.115278 6.186565 6.608875 3.840173 4.444517 5.600580 2.459177 4.357749 6.443147 5.413819 6.375993 1.411652 2.824497 0.000000 7.278344 6.441604 4.870020 6.274810 7.384268 4.245384 6.677531 5.368154 6.158936 4.656272 6.330812 6.346375 7.358509 5.690313 6.548049 3.819238 4.998903 6.269914 2.458567 5.185214 7.405947 6.514062 7.524646 2.826037 1.409032 2.447033 0.000000 7.032407 7.701801 6.025875 7.297209 8.015941 5.055736 7.031982 6.571806 7.397332 5.733344 7.407296 7.668146 8.491671 6.509033 7.152740 4.339387 5.256178 6.502377 2.843280 5.246443 7.485768 6.435169 7.470101 2.449638 2.448199 1.413983 1.415646 0.000000 8.845585 2.139014 2.789922 2.536723 4.854639 2.908025 5.544593 1.107322 2.921543 2.199033 2.177515 3.443247 4.281644 3.240926 4.467285 4.024516 5.275346 5.885923 4.436570 6.231845 7.233950 7.489722 7.952731 5.824833 3.831854 6.558443 4.877039 6.164477 0.000000 10.017553 2.779289 2.140940 3.930298 4.258316 3.716686 5.468689 2.191590 2.845442 1.110313 2.750547 4.254094 3.237597 4.197936 4.431327 4.721339 5.994481 6.269457 4.955701 7.231368 7.662470 8.441546 8.650853 5.948516 4.646543 6.565869 5.419568 6.338011 3.102542 0.000000 8.710672 3.319492 2.091248 3.810639 4.722757 2.722919 5.183512 2.223118 3.292782 1.097341 3.177876 4.238915 4.277718 3.745941 4.390188 3.485749 4.933534 5.585737 3.389072 5.974475 7.001013 7.294254 7.757995 4.468634 2.863072 5.009951 3.655931 4.674061 2.475181 1.809907 0.000000 10.001229 2.381731 4.285342 2.040734 3.625473 4.013080 5.289278 2.152429 3.818367 3.408024 1.101184 4.814492 4.417076 3.332687 3.897577 5.324347 6.179125 6.148623 6.258243 7.403181 7.363147 8.402399 8.411535 7.553772 6.120887 8.539740 7.304603 8.435912 2.753337 3.466986 4.127471 0.000000 9.300837 3.053543 3.990321 2.134436 2.359104 3.131645 4.094709 2.211517 4.097819 2.702782 1.103385 5.385326 4.591458 2.686025 2.750021 4.365773 5.239981 5.115730 5.278791 6.594551 6.398614 7.599473 7.539832 6.409479 5.378086 7.421583 6.553870 7.489802 3.037657 2.393608 3.213835 1.793640 0.000000 12.764324 2.798286 3.405782 6.153213 8.168992 6.901016 9.412408 4.000184 2.175334 4.409882 5.180138 1.103586 2.799046 7.189936 8.189874 7.965484 9.311842 9.918265 8.007746 10.213584 11.283570 11.515083 12.028621 9.261725 6.974131 9.583116 7.399620 8.740249 4.077466 4.999318 5.191500 4.987572 5.847364 0.000000 12.481592 3.437257 2.659395 6.648739 8.441802 6.764160 9.443600 4.226554 2.172489 4.035074 5.666686 1.104095 2.877199 7.399004 8.361952 7.647911 9.099981 9.855082 7.372434 9.932505 11.256675 11.300795 11.927669 8.472661 6.201851 8.563067 6.330154 7.584265 4.273735 4.689805 4.590908 5.803713 6.178774 1.796572 0.000000 11.183304 2.681725 2.688138 5.344364 7.559285 5.641138 8.407283 3.228973 2.169823 3.585227 4.637674 1.102587 3.514303 6.158787 7.325812 6.558852 7.929898 8.709424 6.464975 8.704049 10.066487 10.036628 10.678413 7.717048 5.344319 8.000632 5.749786 7.128603 2.918857 4.484249 4.065392 4.771734 5.393762 1.794921 1.793342 0.000000 12.543848 2.700852 2.693103 5.619827 6.206692 6.140965 7.868649 3.497580 2.174287 3.062963 4.163553 3.515818 1.103017 6.374391 6.663300 7.253791 8.541495 8.773547 7.442610 9.763323 10.149183 10.986520 11.182190 8.475219 6.857975 8.930458 7.418889 8.452206 4.438028 2.656337 4.071890 4.196545 4.037180 3.829272 3.838304 4.331229 0.000000 13.383087 3.410858 2.803899 6.811957 7.797886 7.135036 9.255575 4.396609 2.176896 3.886673 5.454105 2.797705 1.103749 7.578697 8.093363 8.156363 9.558828 10.002467 8.081505 10.650256 11.412663 11.957447 12.325934 9.091862 7.219665 9.314401 7.504281 8.582313 5.053995 3.868531 4.750404 5.491226 5.548258 3.074549 2.660487 3.826911 1.795384 0.000000 13.416866 2.666784 3.442486 6.124967 7.272530 7.051729 8.982044 4.015533 2.175391 4.118092 4.752547 2.881137 1.104044 7.153005 7.681406 8.238744 9.530748 9.823361 8.467539 10.686533 11.191689 11.924619 12.178037 9.631510 7.724364 10.080531 8.282517 9.466858 4.736886 4.072990 5.167569 4.448167 4.970885 2.666433 3.332868 3.841045 1.790612 1.796742 0.000000 6.069680 5.475161 6.205919 2.010119 3.219507 2.150768 2.651070 4.172625 6.578533 4.936277 3.382312 7.316647 7.645515 1.111984 2.165673 2.669043 2.681081 2.683380 4.092532 3.703749 3.735107 4.491198 4.533740 5.187473 4.697677 6.488813 6.102343 6.879823 3.883383 5.277706 4.679093 4.035261 3.701051 7.854445 8.141990 6.752460 7.388217 8.533066 8.037797 0.000000 6.554591 7.457500 7.731543 4.513688 2.472580 3.943197 1.025773 6.173203 8.369568 6.259340 5.150974 9.528972 8.993908 3.388501 2.045018 3.937698 3.358420 2.099520 5.172146 4.521190 2.623342 4.763413 4.007516 5.544565 6.306160 6.887501 7.513568 7.769401 6.415442 5.997610 5.919888 5.874865 4.594635 10.165587 10.207797 9.253709 8.325279 9.806475 9.517981 3.582032 0.000000 2.916287 8.203981 7.769043 5.800507 6.510322 3.899554 4.672402 6.766882 8.724274 6.799126 6.782061 9.153029 9.991557 4.624992 5.275651 2.715977 2.178050 3.446064 2.745852 1.093246 3.909783 2.168132 3.441731 2.816512 3.715694 3.811558 4.511832 4.556054 6.163853 7.361907 5.907461 7.710611 6.990686 9.992791 9.602734 8.382539 9.838124 10.552791 10.695222 4.238911 5.478649 0.000000 4.957425 9.266949 9.569769 5.911723 4.646242 5.203177 2.636367 7.902967 10.235717 8.139837 6.944770 11.209835 11.056866 4.678579 3.899342 4.739809 3.458989 2.179323 5.912949 3.912310 1.095788 3.416172 2.165176 6.039801 7.206497 7.391376 8.369087 8.454234 7.861835 8.093062 7.647521 7.628614 6.648569 11.851918 11.910769 10.747044 10.500469 11.876685 11.566358 4.274748 2.429401 5.005528 0.000000 2.926575 10.746880 10.837737 7.420141 6.835819 6.317311 4.608817 9.308958 11.620902 9.525609 8.610574 12.378330 12.644141 6.128531 5.846430 5.450115 3.954410 3.455813 6.269629 3.443079 2.177201 2.182347 1.093487 6.099800 7.574011 7.273269 8.543071 8.415870 9.007713 9.698723 8.844259 9.359739 8.512857 13.085026 13.013000 11.744124 12.220069 13.395579 13.216060 5.479739 4.717484 4.341937 2.502466 0.000000 4.673015 8.182021 7.188471 6.333545 6.150872 3.982929 4.451942 6.741194 8.427160 6.193776 6.847845 9.130104 9.435040 5.054248 5.158985 2.774486 2.758764 3.676758 2.185580 2.770540 4.366359 3.653599 4.370463 1.095257 3.444836 2.172347 3.921143 3.438578 6.495371 6.474304 5.174209 7.925017 6.679768 10.103871 9.398076 8.610047 9.082923 9.850452 10.311708 5.224776 5.007017 2.743579 5.276404 5.270287 0.000000 7.115837 4.675528 3.779035 4.215609 5.831239 2.573086 5.455324 3.479410 4.786425 3.263477 4.367537 5.077383 6.141079 3.864357 5.005489 2.703498 4.092976 5.239211 2.171351 4.638711 6.520656 6.035456 6.870689 3.435754 1.094791 3.919204 2.181988 3.445121 2.824847 4.189625 2.439457 5.286879 4.797726 6.022555 5.418319 4.379644 6.220956 6.565191 6.911490 4.297058 6.397185 4.208779 7.413652 7.947074 4.343148 0.000000 6.180103 9.213608 7.667550 8.175279 8.265013 5.765943 6.845379 7.932127 9.070370 7.083783 8.446768 9.556324 10.059415 7.087158 7.367579 4.720533 5.103437 6.155140 3.449067 4.874367 6.830342 5.726389 6.653212 2.174109 3.919868 1.095409 3.441003 2.179594 7.633375 7.460928 5.991465 9.534663 8.332981 10.622680 9.544607 9.057214 9.829958 10.216995 11.049174 7.358912 7.391687 4.374371 7.742025 7.448103 2.495807 5.014569 0.000000 8.196911 6.311923 4.622590 6.680787 8.040194 4.909477 7.548382 5.443797 5.843465 4.741496 6.605588 5.805517 7.060457 6.305583 7.272106 4.689886 5.944027 7.210942 3.447890 6.144254 8.386207 7.487341 8.520373 3.921169 2.171376 3.440942 1.095139 2.181564 4.910729 5.596480 3.884375 7.494748 6.923905 6.854966 5.661686 5.201639 7.266971 7.098126 7.968674 6.744859 8.407439 5.426338 9.343947 9.545227 5.016276 2.511698 4.348405 0.000000 7.806620 8.456287 6.613940 8.324054 9.051460 6.123475 8.100220 7.427695 7.998366 6.508756 8.361282 8.161941 9.042114 7.583468 8.222215 5.434865 6.326351 7.568091 3.938829 6.236309 8.511414 7.365508 8.434963 3.442291 3.440800 2.180582 2.182237 1.095549 7.026707 7.106726 5.491541 9.370797 8.443572 9.243165 7.941001 7.655634 9.052317 9.010700 10.042286 7.964331 8.810949 5.492079 9.479331 9.342597 4.342204 4.352034 2.512569 2.515398 0.000000 0.2613439 0.0927983 0.0747464 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= 311 312 312 312 312 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18847 LenP2D= 57496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.27D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 309 309 309 309 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1681.12711372167 -1681.10501989076 0.022093830917 -1681.39820074957 -0.293180858811 -1681.46055353381 -0.062352784245 -1681.58836547336 -0.127811939547 -1681.59247058871 -0.004105115348 -1681.59353631447 -0.001065725764 -1681.59374721710 -0.000210902634 -1681.59376211356 -0.000014896459 -1681.59395621272 -0.000194099159 -1681.59396716607 -0.000010953343 -1681.59396059655 0.000006569520 -1681.59396848323 -0.000007886681 -1681.59396870963 -0.000000226400 -1681.59396871323 -0.000000003602 -1681.59396871366 -0.000000000434 -1681.59396871355 0.000000000114 -1681.59396871374 -0.000000000192 -1681.59396871 18 1.675850613092e+03 -9.484204331794e+03 3.356226121956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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. 2.16445620e+00 -2.62946311e-01 -3.14419854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037061182 -0.012563739 0.027626630 -0.018861454 0.006086060 0.014092369 -0.006202958 -0.023500834 -0.006727116 0.000485993 0.020076708 0.009113086 -0.053084481 0.022436292 -0.046753500 -0.014576391 0.005896029 -0.002388180 0.003332860 -0.009265641 0.012852998 0.003716327 0.005826188 0.004789086 -0.007629048 -0.001858006 -0.001016466 0.011247778 -0.009764021 0.000123229 -0.003607308 0.007656397 0.003819232 -0.006760891 -0.005649831 0.003357718 -0.005945444 0.002656383 -0.007530550 0.008698850 0.005171321 0.009313096 0.056176676 -0.013822093 0.028281848 0.014008860 -0.006119551 -0.000876079 -0.007922669 -0.003441231 0.002117879 -0.003866997 0.014932160 -0.010960158 -0.000460628 0.012281920 0.000740263 -0.000815893 -0.005394031 0.003673754 -0.005784953 0.001600352 -0.004627139 -0.019070755 0.007886389 -0.014680020 0.008796899 0.002420198 -0.000656197 0.005909654 0.001941008 -0.003759687 -0.007078363 0.001860388 0.004923693 0.005787853 -0.005977544 -0.007250513 -0.006399679 -0.003572917 0.008267999 0.001365398 -0.011489994 0.000743129 0.004222577 0.002560003 -0.008477047 0.006302853 0.005199412 0.001540825 0.004584518 0.004550807 -0.000451502 -0.000452441 -0.009613768 -0.002752666 -0.002288313 -0.002452789 -0.001535134 -0.004755096 0.003660044 -0.000530008 -0.001318649 -0.002457396 -0.004507878 0.003633985 0.000794842 0.001176854 0.005365729 0.002135049 -0.000912942 -0.002344694 -0.004720648 -0.002450236 -0.004388681 0.002675983 0.002493506 0.005385516 -0.008651613 -0.009283957 -0.005260926 -0.000076789 0.002850053 0.000237910 0.000725697 -0.001321723 -0.000722661 0.002507938 -0.001949698 0.001035388 0.000309935 0.000062604 0.002083502 0.002017016 -0.002370031 -0.000657193 0.002731628 0.000979830 0.002136529 -0.002331932 -0.002689279 -0.001743766 -0.001848125 0.002951334 0.000423494 -0.004023653 0.000566688 0.056176676 0.011055605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1681.62084662936 -1681.62087382453 -0.000027195172 -1681.62087298978 0.000000834745 -1681.62087413320 -0.000001143417 -1681.62087419510 -0.000000061899 -1681.62087421289 -0.000000017792 -1681.62087421453 -0.000000001633 -1681.62087421480 -0.000000000276 -1681.62087421484 -0.000000000035 -1681.62087421 9 1.674465668905e+03 -9.376993612337e+03 3.303398244058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.019418 -10.030630 -10.001850 -9.996372 -9.991921 -9.990560 -9.980757 -9.960956 -9.952670 -9.950737 -9.949406 -9.942070 -9.935906 -9.935237 -9.931340 -9.925375 -9.923829 -9.922853 -9.920657 -9.920089 -9.877056 -9.876985 -9.201524 -7.027414 -7.013502 -7.013120 -0.986490 -0.965929 -0.947196 -0.900610 -0.878801 -0.865796 -0.833779 -0.793514 -0.783770 -0.736125 -0.723963 -0.710057 -0.698643 -0.690939 -0.675313 -0.646310 -0.627181 -0.620215 -0.604777 -0.595042 -0.570245 -0.565932 -0.550231 -0.535043 -0.528451 -0.506328 -0.500475 -0.484036 -0.476237 -0.468883 -0.459328 -0.448985 -0.445721 -0.432222 -0.425122 -0.419513 -0.418845 -0.412626 -0.399403 -0.398378 -0.392232 -0.387898 -0.385530 -0.381483 -0.374253 -0.371733 -0.363123 -0.359592 -0.358782 -0.349865 -0.344561 -0.330422 -0.329233 -0.326273 -0.322805 -0.317845 -0.315624 -0.309223 -0.307858 -0.292623 -0.288431 -0.277958 -0.271166 -0.268217 -0.260560 -0.248506 -0.243055 -0.236951 -0.230151 -0.225352 -0.213683 -0.204035 -0.194947 -0.109762 -0.083204 -0.073963 -0.052724 -0.044327 -0.034996 -0.012667 0.034542 0.044735 0.058975 0.065789 0.076352 0.081523 0.085332 0.090905 0.098106 0.108159 0.112081 0.115607 0.117304 0.121291 0.123612 0.127632 0.128370 0.129459 0.133482 0.135374 0.137142 0.141928 0.151582 0.156837 0.160539 0.168387 0.173654 0.177040 0.182174 0.185071 0.190950 0.193504 0.197708 0.199368 0.200266 0.201477 0.208492 0.212465 0.216800 0.227278 0.231341 0.236242 0.237959 0.244176 0.252047 0.254621 0.259304 0.262485 0.268687 0.276496 0.277353 0.282053 0.286201 0.293833 0.303112 0.306444 0.314291 0.316652 0.320468 0.321128 0.325913 0.330575 0.332451 0.335258 0.340560 0.345657 0.346451 0.352105 0.354811 0.359285 0.366593 0.367609 0.374251 0.378043 0.382807 0.385429 0.387848 0.392482 0.396268 0.399807 0.405967 0.410983 0.418946 0.422802 0.430013 0.433471 0.435957 0.441637 0.444206 0.453862 0.458227 0.472507 0.476717 0.480757 0.488633 0.491135 0.505076 0.510228 0.516424 0.519972 0.529936 0.546136 0.557243 0.561405 0.584076 0.590896 0.592990 0.602512 0.613720 0.616243 0.620693 0.636937 0.638174 0.641887 0.658575 0.660735 0.675237 0.687318 0.693973 0.712239 0.726214 0.739441 0.763604 0.775145 0.787011 0.794646 0.807038 0.822577 0.839482 0.843375 0.863459 0.869065 0.879083 0.890584 0.894551 0.900081 0.910357 0.920677 0.926606 0.933165 0.941785 0.942886 0.959688 0.965452 0.975916 1.001383 1.011881 1.013881 1.020622 1.030806 1.037677 1.052482 1.062270 1.076488 1.080990 1.093021 1.097509 1.106456 1.116977 1.120267 1.123275 1.136933 1.148279 1.156069 1.165872 1.188856 1.197528 1.210960 1.218155 1.248007 1.255650 1.263426 1.276590 1.283668 1.302992 1.358742 1.383042 1.405027 1.444285 1.452737 1.494263 1.551079 1.657481 1.715839 1.734579 1.825227 5.857530 5.889835 5.891988 8.801101 22.236790 22.387356 22.422433 22.440063 22.494952 22.507410 22.534457 22.542900 22.545302 22.565681 22.610815 22.615845 22.630139 22.647688 22.649717 22.655903 22.663349 22.673762 22.684838 22.746885 22.766492 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74384 1.22401 0.97473 1.01013 1.09019 0.92797 1.79237 1.80157 1.79347 0.22811 0.22753 0.22820 0.79142 0.90696 0.80342 0.76084 0.94193 0.79090 1.13245 0.85927 0.94705 0.93626 0.98091 1.06318 1.34907 0.24793 0.32501 0.47883 1.13245 0.85929 0.94894 0.92273 0.96316 1.11153 1.32092 0.19546 0.37734 0.45250 1.13237 0.85936 0.94561 0.90441 0.93662 1.26307 1.21880 0.13670 0.44016 0.40744 1.13253 0.85916 0.97694 0.85578 1.21882 1.02810 1.12658 0.36308 0.35014 0.30016 1.15979 0.83017 0.88051 0.80555 1.07651 0.97164 0.85637 0.17864 0.02818 0.27982 1.15916 0.83108 0.82307 0.75201 0.96850 1.13721 1.01276 0.10035 0.43412 0.20883 1.17450 0.81398 0.75478 0.52128 0.69337 0.90013 0.94430 -0.00337 0.02082 0.16259 1.17471 0.81383 0.77280 0.42043 0.79809 0.68833 0.91922 -0.03473 0.03470 0.04911 1.17441 0.81409 0.74906 0.62309 0.84293 0.82112 0.92764 0.15652 0.11425 0.15355 1.17440 0.81405 0.74617 0.65065 0.81142 0.89089 0.88971 0.12274 0.12651 0.14634 1.17423 0.81427 0.72982 0.67865 0.92168 0.92035 0.87946 0.21518 0.20108 0.16043 1.17423 0.81428 0.72958 0.67728 0.90334 0.93004 0.88723 0.18704 0.21582 0.17306 1.17438 0.81402 0.74359 0.60008 0.79733 0.83744 0.92270 0.11981 0.07227 0.16603 1.17461 0.81399 0.79505 0.27792 0.82971 0.74558 0.88649 0.10482 0.15926 0.10973 1.17441 0.81378 0.76630 0.41777 0.88182 0.91916 0.75884 0.07528 -0.04769 0.23565 1.17431 0.81380 0.74638 0.47006 0.89416 0.85401 0.86527 -0.03007 0.01118 -0.02154 1.17436 0.81391 0.75790 0.37251 0.87303 0.87394 0.82655 -0.00259 -0.01402 0.03159 1.17435 0.81383 0.75063 0.46789 0.90486 0.88864 0.80956 -0.14579 -0.10912 0.13528 1.17436 0.81391 0.75137 0.56923 0.87517 0.88372 0.86072 0.00606 0.19854 0.18991 1.17435 0.81405 0.74917 0.56113 0.89061 0.87020 0.86420 0.07612 0.18937 0.20979 1.17447 0.81397 0.74515 0.67198 0.83918 0.89313 0.81144 0.01852 0.09236 0.08474 1.17439 0.81407 0.75551 0.53862 0.92634 0.85066 0.83495 0.15411 0.09291 0.06698 1.17439 0.81397 0.75269 0.56409 0.89784 0.92572 0.78621 0.17619 0.04447 0.23023 1.17440 0.81395 0.75506 0.56558 0.89865 0.92875 0.77867 0.17909 0.06249 0.21983 1.17441 0.81413 0.75526 0.52688 0.90245 0.91817 0.78568 0.12324 0.02374 0.20854 1.17441 0.81412 0.75554 0.53484 0.90174 0.92087 0.78351 0.10718 0.02066 0.21577 1.17444 0.81414 0.75759 0.54143 0.88219 0.94221 0.77148 0.02171 0.14612 0.18403 0.51461 0.25758 0.51466 0.29115 0.51444 0.21159 0.51073 0.23775 0.51082 0.25471 0.50821 0.27770 0.50762 0.27226 0.50932 0.25860 0.50986 0.25931 0.50837 0.27833 0.50747 0.27012 0.50929 0.20285 0.48762 0.18206 0.50888 0.19229 0.51240 0.23824 0.51016 0.22427 0.51551 0.23015 0.51192 0.22069 0.51538 0.25153 0.51477 0.24554 0.51513 0.24944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.037605 -0.319948 -0.284309 -0.244549 -0.211289 -0.067189 -0.427082 0.017623 0.363504 -0.376656 -0.372888 -0.695160 -0.691909 -0.247652 0.102844 0.004696 0.222443 0.292823 0.309869 -0.322974 -0.398987 -0.144954 -0.208541 -0.365801 -0.376473 -0.232503 -0.228641 -0.235337 0.227812 0.194187 0.273971 0.251514 0.234471 0.214082 0.220122 0.232086 0.230829 0.213302 0.222408 0.287859 0.330314 0.298833 0.249356 0.265566 0.254340 0.267386 0.233088 0.239693 0.235428 0.00000 2.05984579e+00 -4.48356976e-01 -2.00118776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2356 -1.1396 -0.5087 5.3823 -164.2600 -163.9194 -174.3829 13.8167 -10.6313 -5.0748 3.2607 3.6014 -6.8621 13.8167 -10.6313 -5.0748 -77.6165 -84.2259 -106.1639 64.9497 9.7984 -84.5993 -29.5990 -18.2722 -21.0733 -10.8390 -12349.6897 -4021.0934 -1540.5564 -404.5370 -1066.2973 -652.7536 249.7015 -963.8174 337.9170 -2645.4579 -2412.0102 -1024.7107 16.2355 -409.3409 -191.3808 0 -1681.6208742 9.475E-9 4.294E-5 2.4242797,2.6775187,-5.1017984,10.2724077,-7.9040842,-3.7730206 C01 [X(C21H21Cl1N2O4)] 2.0598458 -0.448357 -0.2001188 @ 0.000021208 -0.000007523 0.000015002 0.000075805 0.000144471 0.000072438 -0.000132694 0.000061266 0.000088680 0.000015664 -0.000062582 0.000062032 0.000006536 0.000039188 -0.000015749 -0.000059520 -0.000007076 -0.000044113 0.000029473 -0.000001032 0.000009302 -0.000087139 0.000019573 0.000050914 0.000066571 -0.000326586 -0.000051357 0.000096164 0.000052733 -0.000115564 0.000024207 0.000011793 -0.000049839 0.000016107 0.000057817 -0.000002130 -0.000015101 0.000072840 0.000012140 -0.000008188 0.000060200 -0.000020070 -0.000009805 -0.000053814 0.000011436 0.000032392 -0.000024087 0.000095133 0.000006709 -0.000014780 0.000001684 -0.000020272 0.000017525 -0.000026530 -0.000011340 0.000026302 -0.000038856 0.000015359 -0.000010648 -0.000004067 0.000000400 -0.000003975 0.000002366 -0.000031405 0.000003010 -0.000021432 0.000006582 0.000005586 -0.000001148 0.000003362 -0.000011780 -0.000008615 0.000004493 0.000007164 -0.000011904 0.000007617 0.000007339 -0.000004146 0.000000698 -0.000008945 0.000000406 -0.000007263 -0.000006087 0.000000344 0.000000061 0.000025709 0.000015112 -0.000027268 0.000000717 0.000002608 -0.000027142 -0.000017170 -0.000006595 -0.000012392 -0.000001859 -0.000026579 0.000003726 0.000001534 0.000026099 -0.000003023 -0.000009564 -0.000006204 -0.000000522 -0.000011264 0.000000410 -0.000004021 0.000004122 -0.000007830 0.000020259 -0.000016053 0.000001622 -0.000003935 -0.000007643 0.000001318 0.000012385 0.000000088 -0.000004038 -0.000002992 -0.000010056 0.000001120 -0.000005317 0.000000026 -0.000001305 -0.000004908 -0.000005069 -0.000005113 0.000003525 0.000000068 -0.000001200 0.000002320 -0.000004572 -0.000001998 0.000002980 0.000008052 -0.000000205 0.000004106 -0.000003564 0.000013032 0.000001209 0.000000529 -0.000002075 -0.000002270 0.000000046 -0.000001117 -0.000003399 -0.000001968 -0.000003422 379.6886999999997 AuxInfo=1/0/N:12,13,28,26,27,24,25,23,21,20,11,10,19,22,8,17,18,16,15,14,9,1,7,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,24.2,25.1/rA:49ClOOOO1N2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s3s8;s4s8;s9;s9;s4s6;s5s7s14;s6;s16;s7s17;s16;s17;s18;s1s20;s21s22;s19;s19;s24;s25;s26s27;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000218656 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.6886999999997 0 1 AuxInfo=1/0/N:12,13,28,26,27,24,25,23,21,20,11,10,19,22,8,17,18,16,15,14,9,1,7,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,24.2,25.1/rA:49ClOOOO1N2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s3s8;s4s8;s9;s9;s4s6;s5s7s14;s6;s16;s7s17;s16;s17;s18;s1s20;s21s22;s19;s19;s24;s25;s26s27;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26755.inp" -scrdir="/scratch/" chk=000218656-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 000218656 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000062 0.059625 0.013265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.846082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2717.5088904920 330 768 330 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6886999999997 AuxInfo=1/0/N:12,13,28,26,27,24,25,23,21,20,11,10,19,22,8,17,18,16,15,14,9,1,7,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,24.2,25.1/rA:49ClOOOO1N2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s3s8;s4s8;s9;s9;s4s6;s5s7s14;s6;s16;s7s17;s16;s17;s18;s1s20;s21s22;s19;s19;s24;s25;s26s27;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.866452 0.000000 10.625444 2.376404 0.000000 7.978166 3.625767 4.823113 0.000000 8.250746 5.377794 6.088230 2.896841 0.000000 6.435291 4.606299 4.559108 2.414448 3.401881 0.000000 6.056050 6.769043 7.032528 3.726461 2.319452 2.985977 0.000000 9.421772 1.493724 2.367042 2.525622 4.335671 3.114943 5.416747 0.000000 11.525949 1.490573 1.491013 4.886952 6.417454 5.318201 7.684453 2.416643 0.000000 9.561892 2.351799 1.477041 3.632815 4.648880 3.281880 5.575313 1.539160 2.378208 0.000000 9.162157 2.436441 3.763265 1.482389 3.065706 2.981458 4.491780 1.541133 3.691181 2.629607 0.000000 11.980072 2.483740 2.434075 5.732368 7.672935 6.134686 8.756287 3.399232 1.530518 3.559178 4.770708 0.000000 12.763518 2.440995 2.489479 5.845110 6.885953 6.413666 8.442380 3.529816 1.532499 3.279040 4.459145 2.574301 0.000000 6.741356 4.670600 5.291946 1.435679 2.508204 1.470563 2.471928 3.313724 5.718501 3.946676 2.505107 6.605272 6.702773 0.000000 7.049526 5.484822 6.018451 2.505351 1.256311 2.448602 1.405660 4.216667 6.497671 4.557322 3.139733 7.608352 7.216394 1.556535 0.000000 5.302458 5.834662 5.468052 3.613355 4.190916 1.319562 2.995732 4.345651 6.403825 4.288661 4.297806 7.126486 7.527443 2.417757 3.075692 0.000000 4.123723 7.077838 6.921310 4.274243 4.396250 2.487222 2.503059 5.592654 7.786466 5.674549 5.238852 8.526566 8.874990 2.891844 3.173574 1.497357 0.000000 4.636787 7.446422 7.547580 4.312423 3.661754 3.098138 1.420939 6.006823 8.301970 6.167551 5.300315 9.206066 9.237037 2.911860 2.543053 2.565339 1.433292 0.000000 5.552036 6.235743 5.313029 4.777059 5.440185 2.404737 4.324376 4.826630 6.474050 4.409394 5.199257 7.051092 7.633693 3.777800 4.437541 1.496831 2.579803 3.816282 0.000000 2.788337 8.183811 7.924399 5.439300 5.788151 3.670370 3.777805 6.712928 8.830456 6.799594 6.490154 9.408892 10.015817 4.143804 4.554960 2.522193 1.423800 2.454673 3.036351 0.000000 4.096635 8.805832 8.969041 5.514321 4.674738 4.493406 2.432415 7.384702 9.706310 7.587624 6.593405 10.593408 10.632531 4.184627 3.699472 3.856165 2.469025 1.421946 4.965147 2.816569 0.000000 1.819514 9.405899 9.264876 6.398984 6.443896 4.881308 4.236813 7.939624 10.134011 8.084697 7.548815 10.743643 11.286365 5.086844 5.256927 3.812752 2.451961 2.817456 4.391055 1.400708 2.421578 0.000000 2.792703 9.707866 9.750987 6.458829 5.997991 5.238604 3.734378 8.257388 10.550371 8.450075 7.619547 11.305133 11.587876 5.131094 4.934623 4.356916 2.860948 2.463109 5.212356 2.453909 1.404993 1.411491 0.000000 5.225813 7.533502 6.389138 6.063826 6.278174 3.653757 4.860990 6.140632 7.662928 5.536209 6.472248 8.261112 8.732833 4.931672 5.296461 2.549209 3.052989 4.193637 1.421799 3.141694 5.089691 4.275823 5.138020 0.000000 6.614757 5.597417 4.435269 4.926438 6.108596 2.863647 5.415403 4.350489 5.616450 3.871447 5.123642 5.978301 6.873109 4.293568 5.220447 2.519582 3.818904 5.055717 1.421849 4.220386 6.267691 5.609602 6.513667 2.449127 0.000000 6.050734 8.177533 6.693904 7.202324 7.524318 4.813825 6.237311 6.896863 8.065204 6.107103 7.462903 8.527915 9.115277 6.186564 6.608874 3.840172 4.444516 5.600580 2.459176 4.357749 6.443146 5.413819 6.375992 1.411652 2.824496 0.000000 7.278344 6.441605 4.870020 6.274809 7.384268 4.245384 6.677530 5.368155 6.158936 4.656271 6.330812 6.346374 7.358508 5.690312 6.548049 3.819238 4.998903 6.269914 2.458567 5.185214 7.405947 6.514062 7.524646 2.826037 1.409032 2.447032 0.000000 7.032407 7.701800 6.025874 7.297208 8.015940 5.055735 7.031981 6.571806 7.397332 5.733343 7.407296 7.668145 8.491670 6.509032 7.152739 4.339386 5.256177 6.502377 2.843280 5.246442 7.485768 6.435169 7.470101 2.449638 2.448198 1.413983 1.415646 0.000000 8.845585 2.139015 2.789922 2.536723 4.854638 2.908024 5.544593 1.107322 2.921543 2.199033 2.177515 3.443247 4.281644 3.240926 4.467284 4.024516 5.275345 5.885922 4.436569 6.231844 7.233949 7.489722 7.952730 5.824833 3.831854 6.558442 4.877039 6.164477 0.000000 10.017554 2.779289 2.140941 3.930298 4.258315 3.716686 5.468689 2.191590 2.845442 1.110313 2.750547 4.254094 3.237597 4.197936 4.431326 4.721339 5.994480 6.269457 4.955701 7.231367 7.662470 8.441545 8.650852 5.948516 4.646543 6.565869 5.419568 6.338011 3.102541 0.000000 8.710672 3.319493 2.091249 3.810639 4.722757 2.722919 5.183512 2.223119 3.292783 1.097341 3.177876 4.238915 4.277718 3.745941 4.390187 3.485749 4.933533 5.585737 3.389071 5.974474 7.001013 7.294254 7.757995 4.468633 2.863072 5.009950 3.655930 4.674060 2.475180 1.809908 0.000000 10.001230 2.381731 4.285342 2.040735 3.625473 4.013080 5.289279 2.152429 3.818366 3.408024 1.101184 4.814491 4.417076 3.332688 3.897577 5.324348 6.179125 6.148624 6.258243 7.403181 7.363148 8.402399 8.411536 7.553772 6.120888 8.539740 7.304603 8.435912 2.753336 3.466985 4.127472 0.000000 9.300837 3.053544 3.990321 2.134436 2.359104 3.131645 4.094709 2.211517 4.097819 2.702782 1.103385 5.385326 4.591458 2.686025 2.750020 4.365773 5.239981 5.115729 5.278791 6.594550 6.398614 7.599472 7.539832 6.409478 5.378086 7.421582 6.553870 7.489802 3.037657 2.393608 3.213835 1.793641 0.000000 12.764324 2.798285 3.405782 6.153213 8.168991 6.901015 9.412408 4.000184 2.175334 4.409882 5.180137 1.103587 2.799046 7.189936 8.189874 7.965484 9.311841 9.918265 8.007745 10.213583 11.283570 11.515083 12.028620 9.261726 6.974131 9.583115 7.399619 8.740248 4.077466 4.999318 5.191500 4.987571 5.847364 0.000000 12.481592 3.437257 2.659395 6.648738 8.441801 6.764159 9.443600 4.226554 2.172489 4.035074 5.666686 1.104095 2.877199 7.399004 8.361951 7.647910 9.099980 9.855082 7.372433 9.932504 11.256675 11.300794 11.927669 8.472661 6.201850 8.563066 6.330154 7.584264 4.273735 4.689806 4.590908 5.803713 6.178774 1.796573 0.000000 11.183305 2.681725 2.688137 5.344364 7.559284 5.641138 8.407283 3.228973 2.169823 3.585227 4.637674 1.102587 3.514303 6.158788 7.325812 6.558852 7.929898 8.709424 6.464975 8.704049 10.066487 10.036628 10.678413 7.717048 5.344319 8.000632 5.749785 7.128602 2.918858 4.484249 4.065392 4.771733 5.393762 1.794921 1.793341 0.000000 12.543849 2.700852 2.693103 5.619828 6.206692 6.140966 7.868649 3.497581 2.174287 3.062964 4.163553 3.515817 1.103017 6.374392 6.663300 7.253791 8.541495 8.773548 7.442610 9.763324 10.149184 10.986520 11.182190 8.475220 6.857975 8.930458 7.418889 8.452206 4.438028 2.656338 4.071891 4.196545 4.037181 3.829273 3.838305 4.331228 0.000000 13.383087 3.410858 2.803899 6.811957 7.797885 7.135036 9.255575 4.396609 2.176896 3.886674 5.454105 2.797705 1.103750 7.578698 8.093362 8.156363 9.558828 10.002467 8.081504 10.650256 11.412663 11.957446 12.325933 9.091862 7.219664 9.314400 7.504280 8.582313 5.053995 3.868531 4.750404 5.491226 5.548259 3.074549 2.660487 3.826911 1.795383 0.000000 13.416866 2.666783 3.442486 6.124967 7.272529 7.051729 8.982044 4.015532 2.175390 4.118092 4.752547 2.881137 1.104043 7.153005 7.681406 8.238744 9.530748 9.823361 8.467539 10.686532 11.191689 11.924618 12.178037 9.631509 7.724363 10.080530 8.282516 9.466857 4.736885 4.072990 5.167569 4.448166 4.970885 2.666433 3.332868 3.841044 1.790612 1.796742 0.000000 6.069680 5.475161 6.205919 2.010119 3.219506 2.150768 2.651069 4.172626 6.578533 4.936276 3.382312 7.316646 7.645515 1.111984 2.165672 2.669043 2.681080 2.683380 4.092532 3.703748 3.735107 4.491197 4.533739 5.187472 4.697677 6.488812 6.102343 6.879822 3.883383 5.277706 4.679093 4.035261 3.701050 7.854445 8.141990 6.752460 7.388217 8.533066 8.037797 0.000000 6.554591 7.457500 7.731543 4.513688 2.472580 3.943197 1.025773 6.173203 8.369568 6.259340 5.150974 9.528971 8.993908 3.388501 2.045018 3.937697 3.358420 2.099520 5.172146 4.521189 2.623342 4.763412 4.007515 5.544564 6.306160 6.887500 7.513568 7.769401 6.415441 5.997610 5.919888 5.874865 4.594635 10.165586 10.207797 9.253708 8.325280 9.806474 9.517981 3.582032 0.000000 2.916287 8.203981 7.769043 5.800506 6.510322 3.899554 4.672401 6.766883 8.724275 6.799126 6.782062 9.153028 9.991557 4.624991 5.275651 2.715976 2.178050 3.446064 2.745852 1.093245 3.909783 2.168132 3.441731 2.816512 3.715695 3.811557 4.511833 4.556055 6.163853 7.361907 5.907461 7.710611 6.990686 9.992791 9.602733 8.382539 9.838125 10.552791 10.695221 4.238911 5.478649 0.000000 4.957425 9.266950 9.569770 5.911724 4.646243 5.203177 2.636368 7.902968 10.235717 8.139838 6.944771 11.209835 11.056866 4.678579 3.899343 4.739810 3.458990 2.179323 5.912950 3.912310 1.095789 3.416172 2.165176 6.039801 7.206497 7.391376 8.369088 8.454234 7.861835 8.093062 7.647521 7.628615 6.648569 11.851919 11.910769 10.747044 10.500471 11.876685 11.566359 4.274748 2.429401 5.005528 0.000000 2.926575 10.746880 10.837736 7.420140 6.835819 6.317311 4.608816 9.308958 11.620902 9.525608 8.610574 12.378329 12.644141 6.128531 5.846431 5.450114 3.954410 3.455813 6.269629 3.443079 2.177200 2.182346 1.093487 6.099799 7.574011 7.273269 8.543071 8.415869 9.007712 9.698722 8.844258 9.359739 8.512856 13.085025 13.012999 11.744124 12.220069 13.395578 13.216059 5.479738 4.717484 4.341936 2.502466 0.000000 4.673015 8.182022 7.188472 6.333545 6.150872 3.982929 4.451942 6.741195 8.427161 6.193776 6.847845 9.130104 9.435040 5.054247 5.158985 2.774486 2.758763 3.676758 2.185581 2.770540 4.366358 3.653598 4.370462 1.095257 3.444836 2.172348 3.921143 3.438578 6.495371 6.474304 5.174209 7.925017 6.679768 10.103871 9.398076 8.610047 9.082924 9.850452 10.311708 5.224775 5.007017 2.743579 5.276404 5.270286 0.000000 7.115838 4.675529 3.779035 4.215608 5.831239 2.573086 5.455324 3.479411 4.786425 3.263477 4.367537 5.077383 6.141079 3.864356 5.005489 2.703498 4.092976 5.239211 2.171351 4.638711 6.520656 6.035456 6.870689 3.435754 1.094791 3.919204 2.181988 3.445120 2.824846 4.189625 2.439457 5.286879 4.797726 6.022555 5.418319 4.379644 6.220956 6.565191 6.911489 4.297057 6.397185 4.208780 7.413652 7.947074 4.343148 0.000000 6.180103 9.213609 7.667550 8.175279 8.265013 5.765944 6.845379 7.932128 9.070371 7.083783 8.446768 9.556324 10.059415 7.087157 7.367580 4.720533 5.103437 6.155140 3.449067 4.874367 6.830342 5.726389 6.653212 2.174110 3.919868 1.095409 3.441002 2.179594 7.633375 7.460928 5.991465 9.534663 8.332981 10.622680 9.544607 9.057214 9.829959 10.216995 11.049173 7.358912 7.391687 4.374372 7.742026 7.448103 2.495807 5.014569 0.000000 8.196911 6.311923 4.622590 6.680787 8.040193 4.909477 7.548381 5.443798 5.843466 4.741496 6.605588 5.805517 7.060458 6.305582 7.272105 4.689886 5.944027 7.210942 3.447889 6.144253 8.386206 7.487341 8.520373 3.921169 2.171376 3.440941 1.095138 2.181564 4.910729 5.596480 3.884374 7.494748 6.923905 6.854966 5.661686 5.201639 7.266972 7.098126 7.968674 6.744859 8.407438 5.426338 9.343947 9.545226 5.016276 2.511698 4.348405 0.000000 7.806620 8.456288 6.613940 8.324054 9.051460 6.123475 8.100220 7.427696 7.998366 6.508756 8.361283 8.161941 9.042114 7.583468 8.222215 5.434865 6.326352 7.568092 3.938830 6.236310 8.511414 7.365509 8.434963 3.442291 3.440800 2.180582 2.182238 1.095550 7.026707 7.106726 5.491541 9.370798 8.443572 9.243165 7.941000 7.655634 9.052317 9.010700 10.042286 7.964330 8.810949 5.492080 9.479332 9.342597 4.342205 4.352034 2.512569 2.515398 0.000000 C21H21ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6886999999997 AuxInfo=1/0/N:12,13,28,26,27,24,25,23,21,20,11,10,19,22,8,17,18,16,15,14,9,1,7,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,24.2,25.1/rA:49ClOOOO1N2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s3s8;s4s8;s9;s9;s4s6;s5s7s14;s6;s16;s7s17;s16;s17;s18;s1s20;s21s22;s19;s19;s24;s25;s26s27;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s7;s20;s21;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2613439 0.0927983 0.0747464 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= 23005 NPrTT= 117053 LenC2= 18847 LenP2D= 57496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.27D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 308 309 309 309 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1681.17671569830 -1681.03636316607 0.140352532231 -1681.37303425364 -0.336671087567 -1681.42727020303 -0.054235949399 -1681.60411885839 -0.176848655354 -1681.61764833038 -0.013529471993 -1681.61998625611 -0.002337925727 -1681.62047378893 -0.000487532818 -1681.62054654862 -0.000072759691 -1681.62054999265 -0.000003444029 -1681.62087604821 -0.000326055561 -1681.62088675267 -0.000010704461 -1681.62087995352 0.000006799145 -1681.62088813745 -0.000008183923 -1681.62088842768 -0.000000290232 -1681.62088843746 -0.000000009785 -1681.62088843794 -0.000000000476 -1681.62088843801 -0.000000000068 -1681.62088843801 -0.000000000007 -1681.62088844 19 1.674465717199e+03 -9.376994109991e+03 3.303398613862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652360 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 6.64D+02 1.21D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.37D+02 1.56D+00. 147 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.01D+00 1.42D-01. 147 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 9.74D-04 3.34D-03. 118 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.88D-07 2.13D-05. 15 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.88D-11 2.76D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 4.44D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 724 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.883 -8.734 296.420 0.874 12.354 169.981 617.346 -56.746 568.532 8.826 37.687 313.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11709S 2017-11-29T01:02:24.000+01:00 -100.72255 -18.77166 -18.76751 -18.75433 -18.75343 -14.06827 -14.01941 -10.03063 -10.00185 -9.99638 -9.99192 -9.99055 -9.98075 -9.96096 -9.95267 -9.95075 -9.94941 -9.94207 -9.93591 -9.93524 -9.93133 -9.92538 -9.92383 -9.92285 -9.92065 -9.92008 -9.87706 -9.87698 -9.20152 -7.02741 -7.01350 -7.01311 -0.98649 -0.96592 -0.94719 -0.90061 -0.87879 -0.86579 -0.83379 -0.79351 -0.78378 -0.73612 -0.72396 -0.71005 -0.69864 -0.69094 -0.67531 -0.64631 -0.62718 -0.62021 -0.60478 -0.59504 -0.57024 -0.56593 -0.55023 -0.53505 -0.52845 -0.50633 -0.50047 -0.48403 -0.47623 -0.46888 -0.45933 -0.44898 -0.44572 -0.43222 -0.42512 -0.41951 -0.41884 -0.41262 -0.39940 -0.39838 -0.39223 -0.38790 -0.38553 -0.38148 -0.37425 -0.37173 -0.36312 -0.35959 -0.35878 -0.34986 -0.34456 -0.33042 -0.32923 -0.32627 -0.32280 -0.31784 -0.31562 -0.30922 -0.30786 -0.29262 -0.28844 -0.27796 -0.27116 -0.26821 -0.26055 -0.24850 -0.24305 -0.23695 -0.23015 -0.22535 -0.21368 -0.20403 -0.19494 -0.10976 -0.08320 -0.07396 -0.05272 -0.04433 -0.03500 -0.01266 0.03454 0.04474 0.05898 0.06579 0.07635 0.08151 0.08533 0.09091 0.09810 0.10817 0.11209 0.11560 0.11731 0.12129 0.12362 0.12764 0.12837 0.12946 0.13349 0.13538 0.13715 0.14193 0.15159 0.15684 0.16053 0.16839 0.17366 0.17704 0.18217 0.18507 0.19096 0.19350 0.19769 0.19937 0.20026 0.20147 0.20849 0.21247 0.21680 0.22728 0.23134 0.23625 0.23796 0.24418 0.25208 0.25463 0.25930 0.26247 0.26869 0.27649 0.27734 0.28204 0.28620 0.29383 0.30308 0.30645 0.31429 0.31666 0.32047 0.32112 0.32593 0.33060 0.33246 0.33525 0.34055 0.34564 0.34645 0.35210 0.35482 0.35930 0.36658 0.36762 0.37423 0.37798 0.38281 0.38543 0.38785 0.39249 0.39627 0.39981 0.40594 0.41098 0.41893 0.42280 0.43000 0.43346 0.43596 0.44165 0.44421 0.45387 0.45824 0.47252 0.47672 0.48077 0.48866 0.49114 0.50508 0.51023 0.51645 0.51999 0.52991 0.54613 0.55727 0.56137 0.58406 0.59092 0.59298 0.60251 0.61372 0.61624 0.62068 0.63692 0.63817 0.64189 0.65857 0.66076 0.67525 0.68731 0.69397 0.71225 0.72620 0.73945 0.76361 0.77518 0.78701 0.79466 0.80700 0.82258 0.83948 0.84340 0.86346 0.86910 0.87908 0.89058 0.89456 0.90008 0.91036 0.92068 0.92661 0.93318 0.94180 0.94292 0.95970 0.96546 0.97592 1.00139 1.01188 1.01388 1.02065 1.03079 1.03766 1.05249 1.06224 1.07652 1.08101 1.09302 1.09751 1.10645 1.11698 1.12027 1.12329 1.13693 1.14830 1.15605 1.16589 1.18886 1.19751 1.21094 1.21815 1.24800 1.25565 1.26341 1.27657 1.28367 1.30297 1.35875 1.38305 1.40500 1.44428 1.45272 1.49423 1.55108 1.65750 1.71585 1.73457 1.82526 5.85750 5.88979 5.89197 8.80110 22.23679 22.38736 22.42243 22.44007 22.49495 22.50741 22.53445 22.54290 22.54531 22.56568 22.61082 22.61585 22.63014 22.64768 22.64972 22.65590 22.66335 22.67377 22.68484 22.74688 22.76650 31.47790 31.56107 41.52213 41.54298 41.55213 41.59252 217.70511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.037579 -0.320084 -0.284346 -0.244565 -0.211300 -0.067192 -0.427048 0.017688 0.363784 -0.376606 -0.372865 -0.695249 -0.691989 -0.247675 0.102759 0.004981 0.222644 0.292726 0.309790 -0.323055 -0.399060 -0.145065 -0.208488 -0.365909 -0.376417 -0.232430 -0.228642 -0.235378 0.227814 0.194130 0.273961 0.251490 0.234459 0.214079 0.220118 0.232088 0.230819 0.213306 0.222415 0.287871 0.330317 0.298865 0.249369 0.265558 0.254372 0.267350 0.233053 0.239681 0.235458 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 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.037579 -0.320084 -0.284346 -0.244565 -0.211300 -0.067192 -0.096732 0.245501 0.363784 0.091485 0.113084 -0.028964 -0.025450 0.040196 0.102759 0.004981 0.222644 0.292726 0.309790 -0.024189 -0.149691 -0.145065 0.057069 -0.111537 -0.109068 0.000623 0.011039 0.000080 0.00000 -1.92381389e+00 5.69280324e-01 -6.76977062e-01 3.59883015e+02 -8.73427512e+00 2.96419565e+02 8.73975308e-01 1.23536984e+01 1.69981030e+02 -4.9798 -0.0020 -0.0014 -0.0008 3.5982 5.5007 13.9015 24.6600 32.5559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5516 24.5128 32.5094 43.0955 52.2464 61.9510 68.6428 70.0970 78.3799 125.0638 140.9702 155.4768 171.3878 177.5130 190.6328 196.0455 218.9816 232.2777 262.2526 281.7703 302.9544 308.2290 316.2492 321.3284 331.7917 356.7538 366.5366 395.8825 399.9885 407.8207 410.1159 442.4749 453.8729 471.9587 492.5654 515.1492 523.8078 573.6753 601.6265 607.4761 615.1509 624.3395 636.8604 655.5318 666.4023 689.0984 704.0075 713.8233 727.3459 738.7491 769.7508 779.5368 791.3973 818.2693 830.8530 859.7074 862.7438 883.6239 889.1097 896.5010 906.1407 917.5397 932.3996 938.1360 941.1701 952.1872 969.6577 981.2940 987.3692 989.3523 990.1963 1004.5651 1026.7161 1031.9504 1078.5713 1085.2531 1087.8715 1104.1053 1104.9739 1124.0952 1140.8261 1167.3118 1172.9089 1175.3542 1189.5107 1192.7170 1215.1416 1233.2639 1239.5897 1239.8960 1260.7912 1265.3568 1275.8504 1290.0519 1297.9893 1317.7887 1337.3723 1341.2040 1356.4571 1361.5321 1376.7172 1380.7647 1386.1208 1389.2527 1433.8715 1437.3928 1449.9259 1451.2582 1462.6898 1467.2083 1467.7212 1471.1340 1475.5033 1481.0715 1537.8907 1572.6475 1586.7206 1599.5110 1608.8454 1645.1963 2949.3784 2962.9313 2994.6911 2999.1938 3002.1072 3034.2238 3095.3433 3101.7404 3103.9615 3108.4371 3110.4308 3130.1790 3131.7890 3138.9607 3139.4552 3149.6783 3158.7825 3170.9661 3171.7549 3177.1763 3497.6841 4.6664 5.7335 4.7315 5.4231 4.2321 4.6018 6.6037 7.9233 4.6061 6.0400 4.2644 4.2739 1.0600 5.1480 4.7773 5.2723 1.3596 2.3810 6.3714 3.1227 5.6132 8.9476 3.1652 4.2817 4.6915 4.5145 5.7905 3.4811 2.6332 3.0434 5.4938 4.1826 4.8334 3.5371 3.9092 6.2322 4.0863 4.2348 2.6329 4.3926 6.4009 3.3016 5.0915 4.8242 6.1505 5.9337 1.8518 2.4398 5.4711 2.9121 4.0839 3.5251 3.3040 1.8346 3.2318 1.3571 2.7719 2.8268 5.3878 2.6593 1.7609 1.5116 3.4993 1.9478 2.1618 1.3715 6.0052 1.3095 1.6451 3.2550 4.4887 1.3288 2.1954 2.2049 3.1776 1.5973 2.2875 2.4544 3.1440 2.1981 1.9748 2.0345 1.3726 1.0742 1.1504 2.2569 2.2364 1.3293 1.2985 3.4537 1.6493 1.2567 2.0884 1.3209 3.3862 1.3709 1.2936 1.2618 1.4468 2.7195 1.2971 7.5076 6.5085 1.2280 2.2808 2.1994 1.0496 1.0505 1.0847 1.0668 2.6091 1.0520 1.0820 2.3616 8.8369 7.4502 6.5203 6.8173 6.1099 6.3001 1.0821 1.0706 1.0353 1.0366 1.0827 1.0596 1.1001 1.1003 1.0998 1.1004 1.1058 1.0852 1.0948 1.0880 1.0901 1.0924 1.0963 1.1002 1.0934 1.0961 1.0758 0.0005 0.0020 0.0029 0.0059 0.0068 0.0104 0.0183 0.0229 0.0167 0.0557 0.0499 0.0609 0.0183 0.0956 0.1023 0.1194 0.0384 0.0757 0.2582 0.1461 0.3035 0.5008 0.1865 0.2605 0.3043 0.3385 0.4584 0.3214 0.2482 0.2982 0.5444 0.4825 0.5866 0.4642 0.5588 0.9745 0.6606 0.8211 0.5615 0.9551 1.4271 0.7582 1.2167 1.2214 1.6093 1.6601 0.5408 0.7325 1.7053 0.9364 1.4257 1.2621 1.2192 0.7237 1.3145 0.5910 1.2156 1.3004 2.5094 1.2593 0.8519 0.7498 1.7924 1.0100 1.1282 0.7326 3.3267 0.7429 0.9450 1.8772 2.5931 0.7901 1.3635 1.3834 2.1779 1.1084 1.5950 1.7628 2.2617 1.6365 1.5143 1.6334 1.1125 0.8743 0.9591 1.8916 1.9456 1.1912 1.1755 3.1282 1.5447 1.1855 2.0029 1.2952 3.3612 1.4027 1.3631 1.3373 1.5685 2.9702 1.4485 8.4331 7.3677 1.3964 2.7629 2.6774 1.3000 1.3035 1.3673 1.3531 3.3115 1.3414 1.3880 3.0522 12.3140 10.8563 9.6721 10.2763 9.3178 10.0469 5.5458 5.5375 5.4702 5.4939 5.7491 5.7476 6.2102 6.2368 6.2428 6.2642 6.3032 6.2646 6.3264 6.3162 6.3304 6.3848 6.4448 6.5181 6.4805 6.5189 7.7540 0.1089 0.0679 0.3541 1.2281 0.7323 0.5688 0.0143 1.7472 1.4065 1.6338 3.8040 4.7382 0.0354 3.6926 0.6877 1.3028 2.2790 1.4304 0.2266 5.1810 0.7616 3.1546 0.2719 2.7490 1.5761 3.3494 4.7368 5.3424 3.8424 1.1882 8.2716 1.5439 2.2927 19.2055 9.1703 2.4984 18.0377 31.9534 22.8307 0.4212 0.0750 19.6647 0.9638 10.0776 10.7349 12.9852 47.8645 57.9867 9.2488 18.1558 20.9190 5.0037 53.9601 45.0822 21.1041 7.2438 22.5161 7.0378 43.5853 1.0179 6.2272 0.7223 12.9322 4.0932 16.0245 1.6677 56.4030 0.8890 15.3606 105.5221 17.7995 1.9335 13.9241 73.3713 124.9167 9.3607 23.3340 90.9486 88.7938 12.0084 34.0373 3.8112 48.3108 6.8810 21.1873 28.4405 106.6052 10.3388 4.1948 46.6155 11.8654 15.1271 33.7195 10.6785 143.5298 8.3564 5.0468 3.3428 1.1629 18.5137 46.5053 2.6494 4.5580 25.5251 10.5110 12.9829 1.8200 2.4913 25.2316 0.2453 105.2370 17.4542 2.7291 2.5830 92.2018 31.3374 11.2197 1.3178 2.4238 486.3543 13.9506 41.1200 11.5241 22.2588 42.8085 23.8041 0.2163 21.9845 33.8440 43.5354 8.2898 0.9060 13.4112 2.9556 5.5076 15.7278 23.4003 15.5732 2.4495 2.1713 32.2359 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.02 0.11 -0.04 0.01 0.02 0.00 0.03 0.03 0.01 -0.05 -0.10 -0.06 -0.02 -0.08 0.01 -0.03 -0.06 -0.05 -0.01 -0.02 -0.02 0.00 -0.07 -0.04 0.05 0.11 0.05 0.00 -0.06 -0.01 -0.01 -0.12 -0.18 0.05 0.17 0.07 0.10 0.21 0.00 -0.03 -0.06 -0.04 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