Gaussian 09 GINC-KIMIK2034 CBGUSER 000021812 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 307.6690999999998 0 1 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,20,17,18,15,19,21,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s17;s1s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27163.inp" -scrdir="/scratch/" chk=000021812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021812 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 21 12 15 11 14 18 22 23 6 7 24 25 8 26 27 9 28 29 11 12 10 30 31 11 32 33 13 14 17 19 16 34 35 18 36 37 20 38 39 40 21 41 21 42 43 44 45 46 47 48 1.7208 1.369 1.4101 1.3599 1.3446 1.4578 1.4641 1.464 1.5288 1.528 1.0976 1.097 1.504 1.0978 1.0951 1.5282 1.0972 1.0972 1.3919 1.3975 1.5276 1.0971 1.0974 1.5055 1.0978 1.0966 1.4003 1.4051 1.4057 1.3923 1.5228 1.0964 1.0963 1.5253 1.0978 1.0955 1.3917 1.0871 1.0981 1.0974 1.3969 1.0895 1.3891 1.0865 1.097 1.0962 1.094 1.0961 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 12 11 18 18 22 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 11 7 7 7 10 10 30 9 9 9 11 11 32 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 34 15 15 15 18 18 36 13 13 20 4 4 4 16 16 39 14 14 21 17 17 21 1 1 19 4 4 4 43 43 44 4 4 4 46 46 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 14 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 10 30 31 30 31 31 11 32 33 32 33 33 8 10 10 8 13 13 14 17 17 13 19 19 16 34 35 34 35 35 18 36 37 36 37 37 20 38 38 16 39 40 39 40 40 21 41 41 21 42 42 19 20 20 43 44 45 44 45 45 46 47 48 47 48 48 117.7076 119.4947 110.6224 110.6324 110.2725 113.999 107.947 110.735 107.2775 109.9916 106.5383 113.0424 110.4623 107.9845 108.8881 111.4597 104.6829 114.8803 109.5748 108.1055 109.5754 108.0992 106.2336 122.7421 120.1531 117.1047 113.7547 110.0316 107.3366 110.7684 107.9902 106.6301 113.0736 108.0511 111.2519 108.3492 109.7966 106.0148 122.8444 115.4797 121.6759 119.7034 119.3207 120.9751 117.8764 121.765 120.3586 121.7038 120.1524 118.1438 108.8632 110.1427 110.3155 109.771 109.7972 107.9425 111.524 109.351 106.5813 110.65 112.2835 106.2223 120.4084 121.5952 117.9944 110.3104 111.3622 109.5336 110.0748 108.3602 107.0992 121.6125 118.9538 119.4337 119.5214 119.4214 121.057 120.0196 120.0252 119.9552 110.2923 112.5097 111.9978 107.5634 104.7842 109.3198 112.1523 110.6193 110.5795 108.4047 108.3657 106.5197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 12 12 6 6 11 11 7 7 7 30 30 30 31 31 31 9 9 32 32 33 33 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 13 13 38 38 14 14 41 41 17 17 42 42 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 8 13 16 34 35 8 10 13 19 16 39 40 16 39 40 43 44 45 43 44 45 46 47 48 46 47 48 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 10 30 31 10 30 31 10 30 31 3 10 3 10 2 13 2 13 11 32 33 11 32 33 11 32 33 3 8 3 8 3 8 14 17 14 17 3 19 3 19 20 38 20 38 21 41 21 41 18 36 37 18 36 37 18 36 37 4 39 40 4 39 40 4 39 40 21 42 21 42 1 20 1 20 1 19 1 19 -89.6695 89.9981 179.1714 -60.4265 58.6312 0.201 -179.7907 0.0462 -179.9889 -61.4323 61.0996 179.3786 176.0694 -61.3987 56.8803 -171.3536 -51.2547 72.3636 -48.6454 71.4534 -164.9282 62.0148 -176.827 -59.0656 -60.6874 60.4708 178.2321 79.0824 -43.2068 -157.1334 -161.8439 75.8669 -38.0597 -45.5768 -167.866 78.2074 -65.4459 58.3951 173.7626 175.1011 -61.0579 54.3095 59.6095 -176.5495 -61.1821 -63.2142 116.9618 59.9509 -119.8731 174.9337 -4.8902 65.6469 -59.3003 -174.954 -58.1937 176.8591 61.2053 -173.558 61.4948 -54.159 179.7859 -0.2229 -0.3851 179.6061 -0.1721 -179.8341 179.9942 0.3322 -80.0354 160.0487 44.0666 44.5168 -75.3991 168.6188 160.9378 41.0218 -74.9602 -116.0347 63.9735 3.7103 -176.2815 119.0704 -60.9213 -179.772 0.1949 -0.1087 179.8582 -0.0889 179.9455 179.9437 -0.0219 -179.9418 0.585 0.0243 -179.4489 -179.9505 0.0181 0.0156 179.9842 179.3615 56.6572 -57.7684 58.7304 -63.9739 -178.3995 -59.7796 177.5161 63.0905 -179.105 57.6106 -59.2052 -57.1477 179.5679 62.7521 61.3472 -61.9371 -178.7529 -0.0196 -179.8839 179.4722 -0.392 179.954 -0.0114 -0.0145 -179.9799 -179.9523 0.0131 -0.0903 179.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92363 LenC2= 15532 LenP2D= 47830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.37D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00336 0.00610 0.00628 0.00674 0.00846 0.00870 0.00990 0.01226 0.01272 0.01440 0.01705 0.01984 0.02061 0.02098 0.02119 0.02153 0.02158 0.02178 0.02189 0.02196 0.02212 0.02243 0.02312 0.02494 0.02690 0.03005 0.03767 0.03932 0.04403 0.04503 0.04715 0.04763 0.04911 0.04943 0.05339 0.05465 0.05546 0.05687 0.05958 0.06364 0.07070 0.07076 0.07234 0.07517 0.07543 0.08169 0.08268 0.08648 0.08715 0.08840 0.09455 0.09622 0.09694 0.10282 0.11214 0.12109 0.12547 0.12718 0.12924 0.13497 0.14247 0.14653 0.15876 0.15971 0.15999 0.16000 0.16017 0.16039 0.16078 0.16237 0.16628 0.17599 0.18480 0.19058 0.21869 0.22135 0.22350 0.22465 0.23396 0.24056 0.24685 0.24748 0.24953 0.24978 0.25001 0.25189 0.26459 0.28179 0.28998 0.29080 0.29474 0.29749 0.30403 0.30569 0.30984 0.31870 0.33854 0.33926 0.33932 0.33935 0.33956 0.33971 0.33997 0.34000 0.34009 0.34014 0.34032 0.34062 0.34064 0.34086 0.34096 0.34123 0.34146 0.34181 0.34228 0.34280 0.34410 0.34606 0.34889 0.35155 0.35246 0.36601 0.36935 0.38853 0.39468 0.41318 0.41973 0.43736 0.44415 0.45304 0.45536 0.46204 0.46976 0.48855 0.50571 0.52472 0.54699 RFO step: Lambda=-3.64068022D-08. 1 2 0.00135294 0.00000073 0.00000036 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.45030 2.67598 2.81584 2.55446 2.62211 2.79968 2.79155 2.79302 2.94378 2.92340 2.09419 2.09595 2.86669 2.09691 2.08649 2.92350 2.09879 2.09497 2.73953 2.65129 2.94163 2.09408 2.09309 2.86994 2.08442 2.09797 2.71591 2.73113 2.70255 2.70594 2.88985 2.09672 2.09876 2.91808 2.08862 2.08877 2.64043 2.06819 2.12442 2.09463 2.62898 2.06482 2.69425 2.06643 2.08682 2.11853 2.08393 2.11751 2.08740 2.08782 1.99777 2.06921 1.97842 1.94881 1.95028 1.99754 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2.94377 2.92341 2.09419 2.09594 2.86668 2.09690 2.08647 2.92352 2.09876 2.09498 2.73947 2.65135 2.94160 2.09406 2.09309 2.86992 2.08442 2.09795 2.71586 2.73105 2.70255 2.70591 2.88985 2.09670 2.09873 2.91811 2.08861 2.08878 2.64047 2.06818 2.12440 2.09461 2.62901 2.06481 2.69418 2.06643 2.08683 2.11849 2.08396 2.11748 2.08740 2.08781 1.99764 2.06924 1.97831 1.94887 1.95033 1.99760 1.88705 1.90788 1.88884 1.91684 1.86039 1.99841 1.88947 1.91419 1.91171 1.88638 1.85875 2.01784 1.89339 1.89805 1.89433 1.89864 1.85489 2.11862 2.11524 2.04932 2.00368 1.92243 1.88701 1.90558 1.88227 1.85673 1.99426 1.91515 1.89561 1.85816 1.92159 1.87550 2.15649 2.02155 2.10500 2.10860 2.06293 2.11088 2.04229 2.15439 2.08640 2.13782 2.06270 2.08265 1.87035 1.90511 1.90138 1.94730 1.94678 1.89216 1.94446 1.91482 1.88780 1.89968 1.93993 1.87586 2.10469 2.07649 2.10170 1.96888 1.94835 1.87096 1.90789 1.90103 1.86282 2.07680 2.06605 2.14032 2.07542 2.11498 2.09274 2.08444 2.05851 2.14022 1.90678 1.97451 1.92820 1.88509 1.87847 1.88794 1.98141 1.91257 1.91503 1.88292 1.88485 1.88439 -1.60939 1.57401 -3.03564 -0.92426 1.13890 0.01553 3.13888 -0.01033 3.12708 -1.12425 1.03224 3.06639 2.93756 -1.18915 0.84500 3.13366 -1.04904 1.07037 -0.92890 1.17158 -2.99219 1.12046 -3.05634 -0.99018 -1.11595 0.99044 3.05660 1.37734 -0.76066 -2.78212 -2.79955 1.34564 -0.67582 -0.78086 -2.91886 1.34287 -1.07686 1.05489 3.06528 3.10102 -1.05041 0.95997 1.07653 -3.07490 -1.06452 -1.13435 2.00813 0.99154 -2.14917 3.00996 -0.13075 1.09413 -1.06512 -3.08724 -1.03712 3.08682 1.06470 -3.04832 1.07561 -0.94650 -3.14091 0.01976 -0.00017 -3.12268 0.02138 3.12001 -3.11937 -0.02073 -1.39640 2.80168 0.75618 0.77180 -1.31331 2.92438 2.78236 0.69725 -1.34825 -2.01603 1.10789 0.10085 -3.05841 2.12866 -1.03059 3.12492 -0.00135 0.02519 -3.10108 -0.00955 3.13627 3.11735 -0.02001 -3.13934 0.02849 0.01794 -3.09742 -3.13017 0.00641 0.00738 -3.13923 -3.06657 1.11180 -0.92949 1.13214 -0.97267 -3.01396 -0.98694 -3.09176 1.15014 -2.95072 1.15375 -0.87557 -0.83704 -3.01575 1.23811 1.22568 -0.95304 -2.98236 -0.00315 -3.13517 3.11184 -0.02019 -3.14142 0.00778 0.00540 -3.12858 3.13902 -0.01007 -0.01202 3.12208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.007239 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.085370e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 21 12 15 11 14 18 22 23 6 7 24 25 8 26 27 9 28 29 11 12 10 30 31 11 32 33 13 14 17 19 16 34 35 18 36 37 20 38 39 40 21 41 21 42 43 44 45 46 47 48 1.8258 1.4161 1.4901 1.3518 1.3876 1.4815 1.4772 1.478 1.5578 1.547 1.1082 1.1091 1.517 1.1096 1.1041 1.5471 1.1106 1.1086 1.4497 1.403 1.5566 1.1081 1.1076 1.5187 1.103 1.1102 1.4372 1.4453 1.4301 1.4319 1.5292 1.1095 1.1106 1.5442 1.1052 1.1053 1.3973 1.0944 1.1242 1.1084 1.3912 1.0927 1.4257 1.0935 1.1043 1.1211 1.1028 1.1205 1.1046 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 12 11 18 18 22 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 11 7 7 7 10 10 30 9 9 9 11 11 32 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 34 15 15 15 18 18 36 13 13 20 4 4 4 16 16 39 14 14 21 17 17 21 1 1 19 4 4 4 43 43 44 4 4 4 46 46 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 14 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 10 30 31 30 31 31 11 32 33 32 33 33 8 10 10 8 13 13 14 17 17 13 19 19 16 34 35 34 35 35 18 36 37 36 37 37 20 38 38 16 39 40 39 40 40 21 41 41 21 42 42 19 20 20 43 44 45 44 45 45 46 47 48 47 48 48 114.4639 118.5568 113.3549 111.6588 111.743 114.4506 108.1202 109.3151 108.2227 109.8283 106.5934 114.5035 108.2569 109.6749 109.5301 108.0803 106.5022 115.6131 108.4828 108.7502 108.5381 108.7832 106.2784 121.3876 121.1933 117.4191 114.8034 110.1485 108.1166 109.1824 107.8434 106.3832 114.2669 109.7295 108.6072 106.4625 110.0994 107.4598 123.5583 115.826 120.6074 120.8148 118.1957 120.9448 117.0135 123.4413 119.5394 122.4892 118.1825 119.3279 107.1648 109.1578 108.9426 111.5729 111.5389 108.4088 111.4095 109.711 108.1556 108.8475 111.152 107.4808 120.5922 118.9686 120.422 112.8138 111.6268 107.1958 109.3149 108.9247 106.7305 118.992 118.3723 122.6351 118.9132 121.1831 119.9015 119.4322 117.942 122.6244 109.2468 113.1337 110.4745 108.0089 107.634 108.1681 113.5247 109.5817 109.7206 107.8831 107.9947 107.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 12 12 6 6 11 11 7 7 7 30 30 30 31 31 31 9 9 32 32 33 33 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 13 13 38 38 14 14 41 41 17 17 42 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 8 13 16 34 35 8 10 13 19 16 39 40 16 39 40 43 44 45 43 44 45 46 47 48 46 47 48 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 10 30 31 10 30 31 10 30 31 3 10 3 10 2 13 2 13 11 32 33 11 32 33 11 32 33 3 8 3 8 3 8 14 17 14 17 3 19 3 19 20 38 20 38 21 41 21 41 18 36 37 18 36 37 18 36 37 4 39 40 4 39 40 4 39 40 21 42 21 42 1 20 1 20 1 19 1 -92.167 90.2419 -173.95 -52.973 65.2357 0.8879 179.8373 -0.5967 179.1629 -64.3882 59.1695 175.7115 168.3374 -68.1049 48.4372 179.5376 -60.1131 61.3167 -53.2321 67.1172 -171.453 64.1942 -175.1203 -56.7344 -63.9459 56.7396 175.1255 78.9157 -43.5793 -159.4032 -160.4047 77.1002 -38.7237 -44.7405 -167.2355 76.9406 -61.7014 60.4395 175.6269 177.6758 -60.1833 55.0041 61.6794 -176.1798 -60.9924 -65.0028 115.0522 56.7988 -123.1461 172.4474 -7.4976 62.6964 -61.0228 -176.8819 -59.4149 176.8658 61.0067 -174.6493 61.6315 -54.2277 -179.9495 1.1493 -0.0025 -178.9037 1.2287 178.7533 -178.7183 -1.1938 -80.0068 160.5264 43.328 44.2248 -75.2421 167.5596 159.421 39.9542 -77.2442 -115.5223 63.4604 5.7661 -175.2512 121.9522 -59.0651 179.0308 -0.0882 1.443 -177.676 -0.5409 179.7022 178.6141 -1.1427 -179.8755 1.6288 1.0266 -177.4691 -179.3483 0.365 0.419 -179.8676 -175.6735 63.725 -53.2297 64.8896 -55.7119 -172.6667 -56.5185 -177.12 65.9252 -169.075 66.0969 -50.1753 -47.9679 -172.796 70.9318 70.2228 -54.6052 -170.8775 -0.1813 -179.6333 178.2924 -1.1596 -179.9901 0.4466 0.3094 -179.2539 179.8549 -0.5757 -0.6859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,20,17,18,15,19,21,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s17;s1s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707137 0.000000 5.073638 4.136983 0.000000 10.321053 4.834953 8.751579 0.000000 8.984788 3.902059 4.429920 6.846510 0.000000 8.198867 2.833476 3.802209 6.537850 1.528821 0.000000 9.410190 5.174080 4.502660 8.366896 1.527996 2.563649 0.000000 6.713866 2.392268 2.416587 6.860197 2.529672 1.503986 3.261002 0.000000 8.429478 5.397098 3.496877 9.124836 2.575887 3.172227 1.528241 3.155151 0.000000 7.487605 4.921670 2.424285 9.225332 3.168947 2.995963 2.559251 2.530750 1.527571 0.000000 6.309660 3.638680 1.359872 8.168551 3.165065 2.542424 3.267231 1.391922 2.530325 1.505483 0.000000 5.908396 1.368974 2.768047 6.099768 3.584038 2.515235 4.557704 1.397473 4.438644 3.784762 2.379683 0.000000 4.508497 2.390035 2.401698 6.859047 4.767012 3.809580 5.541945 2.434729 5.077983 4.255974 2.752603 1.400267 0.000000 4.010637 3.656811 1.344639 8.182509 5.076333 4.280803 5.476471 2.776819 4.648487 3.677560 2.336201 2.403105 1.405095 0.000000 7.258815 1.410096 4.950575 3.802264 4.010529 3.421004 5.421609 3.224430 5.776319 5.642387 4.442737 2.378564 3.224096 4.459185 0.000000 8.351364 2.386560 6.377175 2.448583 4.992217 4.386471 6.493823 4.501103 7.067645 6.955909 5.812701 3.672083 4.509508 5.835468 1.522773 0.000000 3.989328 2.810683 3.676980 6.582361 5.938964 4.966307 6.851594 3.728948 6.447002 5.660333 4.157980 2.451391 1.405736 2.438637 3.420715 4.432425 0.000000 9.200444 3.744780 7.440202 1.457843 5.692736 5.443369 7.193700 5.637831 7.836324 7.962576 6.888867 4.891189 5.638864 6.904252 2.519873 1.525308 5.480259 0.000000 2.705114 4.789356 2.372222 9.084640 6.426468 5.673073 6.750062 4.169092 5.773834 4.793451 3.614382 3.668556 2.399678 1.392331 5.508937 6.829088 2.772351 7.827766 0.000000 2.698697 4.202140 4.164822 7.700236 7.129592 6.211816 7.903451 4.862244 7.294434 6.436159 4.989931 3.717963 2.427658 2.820351 4.731490 5.702565 1.391733 6.630419 2.412168 0.000000 1.720818 5.017427 3.656907 8.883620 7.336968 6.506474 7.858218 5.036278 7.004747 6.071535 4.771103 4.187767 2.787734 2.434906 5.631364 6.784147 2.402433 7.719974 1.396871 1.389086 0.000000 11.176728 5.097963 9.085651 1.464116 6.667577 6.350004 8.170600 6.955653 9.118309 9.237899 8.324533 6.395628 7.364812 8.670729 4.284464 2.883414 7.276967 2.402599 9.707445 8.507691 9.646006 0.000000 11.216297 6.103099 9.829239 1.464034 7.784970 7.686468 9.268597 8.016006 10.040793 10.290922 9.272681 7.288515 7.982595 9.258591 4.921025 3.755000 7.663683 2.402677 10.102504 8.688867 9.858443 2.402588 0.000000 9.958156 4.368583 5.494324 6.584278 1.097619 2.139207 2.129735 3.432609 3.485820 4.157672 4.211511 4.348701 5.630643 6.079522 4.322760 5.010454 6.706577 5.581911 7.442612 7.965895 8.285685 6.214486 7.472586 0.000000 8.600921 3.784938 4.380268 6.458837 1.096960 2.174425 2.164298 2.694379 2.832111 3.558062 3.312075 3.480343 4.532800 4.878386 3.586151 4.686221 5.610306 5.193098 6.155823 6.754280 6.986892 6.485784 7.277791 1.758853 0.000000 8.685606 3.576958 4.125506 7.321083 2.171608 1.097786 2.708311 2.129806 3.341605 2.946800 2.838178 3.217098 4.422488 4.751540 4.366460 5.193858 5.610380 6.337401 6.119431 6.810497 7.025230 6.979412 8.527442 2.586486 3.077010 0.000000 8.516990 2.363627 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3.543169 4.217646 4.303786 4.400922 5.727003 6.178289 4.441458 5.271130 6.848583 5.798437 7.582127 8.106930 8.399223 7.046678 7.925607 0.000000 8.814399 3.847127 4.466503 6.737404 1.109130 2.190853 2.188013 2.733205 2.893467 3.619349 3.397816 3.508805 4.612456 4.967975 3.644304 4.839514 5.735220 5.319736 6.288319 6.882712 7.091598 7.111499 7.535728 1.777721 0.000000 8.852903 3.695804 4.150544 7.783197 2.177390 1.109636 2.724755 2.158241 3.329364 2.925776 2.862372 3.277610 4.500418 4.803358 4.543490 5.492155 5.730298 6.592654 6.203392 6.915546 7.089580 7.754343 8.967976 2.605190 3.085563 0.000000 8.657147 2.386123 4.601003 6.010681 2.191794 1.104124 3.522675 2.135410 4.270017 4.091390 3.470614 2.594838 4.027673 4.812077 2.970543 3.767409 4.999731 4.840110 6.222488 6.338857 6.832571 6.015087 7.203889 2.377715 2.637816 1.773812 0.000000 10.194734 5.738814 5.050355 9.313803 2.171654 2.849197 1.110632 3.771446 2.172424 2.847817 3.779274 5.124374 6.193234 6.106699 6.173886 7.256702 7.556264 8.013071 7.418332 8.620559 8.531959 9.355076 10.268569 2.481491 3.093280 2.520098 3.720385 0.000000 10.390069 6.093036 5.457709 9.082353 2.173657 3.546072 1.108612 4.307393 2.174134 3.548234 4.320646 5.515209 6.518437 6.439702 6.124207 7.263491 7.825059 7.716750 7.691862 8.855203 8.767773 9.293813 9.821955 2.450426 2.514921 3.741522 4.326279 1.775607 0.000000 8.151345 5.456399 3.421779 9.151085 2.892951 3.594615 2.191430 3.353392 1.108138 2.187391 2.722516 4.424418 4.939034 4.465981 5.628923 7.069402 6.266186 7.684375 5.514834 7.028393 6.676866 9.670519 9.926239 3.869293 2.727545 4.010375 4.571307 3.096068 2.524035 0.000000 9.281992 6.612826 4.275487 10.509105 3.541407 4.207216 2.164680 4.276427 1.107616 2.169463 3.480393 5.573467 6.161678 5.557363 7.000665 8.367126 7.567829 9.078420 6.578540 8.321168 7.861137 10.854775 11.357465 4.323487 3.862691 4.161482 5.278471 2.486067 2.444065 1.774030 0.000000 7.364261 5.850608 2.428071 10.424031 4.280369 4.087939 3.527836 3.450835 2.190676 1.103027 2.114850 4.551897 4.737595 3.814700 6.614569 8.032910 6.117075 9.032659 4.677476 6.667468 6.029282 10.835195 11.434901 5.286922 4.584128 3.965599 5.146693 3.729184 4.327229 2.622620 2.378436 0.000000 8.297465 5.234904 3.178962 9.765660 3.353630 2.944659 2.735412 2.875274 2.181403 1.110197 2.167451 4.190232 4.839015 4.378446 6.121636 7.371054 6.244660 8.449716 5.540898 7.081401 6.754617 9.949863 10.875446 4.177286 4.041408 2.450476 3.978319 2.524328 3.747975 3.086864 2.606249 1.784388 0.000000 6.717518 2.129914 4.946119 4.149882 4.718851 4.255513 6.005552 3.682920 6.127437 5.990825 4.706423 2.662598 3.040049 4.242923 1.109535 2.194857 3.045197 2.850757 5.144641 4.194855 5.096443 5.081675 5.058935 5.180717 4.056704 5.276900 3.873747 6.751396 6.545014 5.682463 7.214053 6.714471 6.512638 0.000000 8.090551 2.127965 5.108894 4.214310 3.278663 3.077620 4.728277 3.157916 5.243855 5.374590 4.400505 2.751292 3.806780 4.862108 1.110614 2.195252 4.335290 2.783642 6.064131 5.626153 6.350713 4.768975 5.170522 3.513671 2.701015 4.137645 2.579279 5.416476 5.189404 4.969560 6.322764 6.293808 5.744116 1.800782 0.000000 7.999224 2.698507 6.736992 2.678655 6.100358 5.321708 7.569328 5.108860 7.975186 7.673602 6.387511 3.991322 4.498977 5.931650 2.168016 1.105250 4.073275 2.169970 6.785826 5.224925 6.467913 3.275209 4.011282 6.236389 5.738796 6.124960 4.490848 8.071491 8.177598 7.766045 9.081828 8.492834 7.904383 2.504721 3.103527 0.000000 9.108758 2.586845 6.780872 2.883158 5.050993 4.367727 6.580444 4.664765 7.286045 7.137530 6.091165 3.960062 4.961582 6.308249 2.147963 1.105328 5.023686 2.199553 7.428316 6.351148 7.417983 2.846865 4.278567 4.935510 4.883692 5.089199 3.357769 6.955440 7.141276 7.245326 8.361089 8.096890 7.204246 3.085978 2.547535 1.782490 0.000000 4.961490 2.557301 4.657530 5.625166 6.238718 5.198420 7.338002 4.157084 7.134043 6.405257 4.897076 2.762979 2.181559 3.470876 3.041537 3.620918 1.094440 4.781093 3.945871 2.167673 3.431687 6.376918 6.735425 6.864143 5.890488 5.900927 4.893702 7.879803 8.145079 6.857121 8.180548 6.899457 6.806636 2.662774 4.033856 3.102874 4.247169 0.000000 9.996456 4.144969 7.703132 2.164814 5.360990 5.382097 6.843047 5.736886 7.621709 7.931039 7.022386 5.198596 6.106573 7.309185 2.837313 2.190131 6.197212 1.124194 8.373620 7.402496 8.385904 2.763393 2.805109 5.127618 4.792878 6.324181 4.603984 7.470683 7.049861 7.315407 8.643033 8.882283 8.227054 3.299413 2.625143 3.096511 2.505977 5.539096 0.000000 8.840292 4.099138 7.461546 2.096311 6.181705 6.029699 7.606753 5.928082 8.068256 8.216553 7.084779 5.059972 5.567869 6.796040 2.697256 2.173327 5.317729 1.108432 7.621519 6.325365 7.393977 3.399964 2.573493 6.239715 5.457237 7.049166 5.366936 8.347959 7.900364 7.597694 9.124831 9.036297 8.668446 2.557233 2.983421 2.566662 3.098074 4.619215 1.791607 0.000000 2.954629 5.883979 2.619578 10.157649 7.030247 6.342184 7.107689 4.857787 5.924794 4.894445 3.967397 4.631387 3.464853 2.175150 6.600473 7.916019 3.944317 8.942828 1.092654 3.472143 2.183773 10.954660 11.100037 8.099689 6.798523 6.687028 6.934561 7.633052 7.900821 5.582199 6.480074 4.478235 5.621627 6.109344 6.917995 7.848101 8.416527 5.038247 9.299243 8.590139 0.000000 2.903617 4.963911 5.334043 7.676836 8.208997 7.236295 9.053653 5.915707 8.476541 7.602210 6.127489 4.694500 3.454995 3.947468 5.377991 6.005451 2.174927 6.938766 3.449021 1.093507 2.186981 8.596887 8.574453 8.996981 7.789424 7.863154 7.162650 9.645429 9.856787 8.070476 9.399636 7.759590 8.148122 4.694251 6.275387 5.380487 6.728258 2.517718 7.755458 6.511828 4.363012 0.000000 11.970879 6.319037 10.514693 2.115924 8.506819 8.106704 10.047021 8.491175 10.908294 10.933803 9.900712 7.701882 8.476532 9.885115 5.523284 4.031928 8.130127 3.416260 10.820170 9.228867 10.506592 1.104298 2.639010 8.123697 8.214816 8.794684 7.070647 10.433021 10.385391 10.769110 11.957069 11.903772 11.010106 6.030964 5.850041 4.059382 3.855184 7.134885 3.769273 4.204099 11.867020 9.236419 0.000000 11.878253 5.653321 9.696349 2.177219 7.088346 6.901653 8.597476 7.506545 9.589904 9.786595 8.919941 6.959738 7.949006 9.274317 4.767526 3.488828 7.900493 2.791117 10.363031 9.133529 10.274262 1.121077 2.814962 6.583241 6.826046 7.595786 5.895688 8.974702 8.840417 9.487656 10.592756 10.807614 9.845405 5.444021 4.775727 4.000218 3.131368 7.037616 2.610129 3.766377 11.348718 9.347232 1.800495 0.000000 10.803438 4.747411 8.991646 2.130242 7.078357 6.504468 8.617111 6.901634 9.449502 9.357029 8.331143 6.152732 7.022713 8.424093 4.192654 2.719729 6.811646 2.751775 9.439579 8.014895 9.236674 1.102769 3.401106 6.755293 6.907942 7.130825 5.441032 8.934958 9.074032 9.405198 10.505357 10.330718 9.366656 4.898118 4.573055 2.832376 2.243756 5.857322 3.143648 3.758738 10.471876 8.155186 1.781402 1.801077 0.000000 11.797488 6.599117 10.225406 2.182243 7.977389 8.070123 9.416934 8.389833 10.214861 10.591127 9.650072 7.722160 8.440649 9.687291 5.281434 4.280623 8.229721 2.798374 10.588854 9.259262 10.373781 2.795198 1.120536 7.646040 7.355931 8.989348 7.256470 10.058571 9.493095 9.822837 11.206264 11.516741 10.916766 5.462314 5.259126 4.707870 4.615912 7.432451 2.692521 2.990560 11.549282 9.359308 3.069731 2.703541 3.830752 0.000000 11.830378 7.037270 10.894146 2.121082 9.149202 8.975668 10.648276 9.148300 11.361837 11.533720 10.440231 8.269551 8.829166 10.170400 5.880817 4.622903 8.351793 3.401576 10.948208 9.272775 10.526085 2.671631 1.104606 8.890049 8.581617 9.854375 8.081292 11.246057 10.859719 10.993416 12.405617 12.430379 11.827819 5.997936 6.172844 4.638833 4.976931 7.419623 3.815396 3.582320 11.973139 9.179403 2.384294 3.152616 3.644865 1.798867 0.000000 10.573819 6.282703 9.747720 2.123003 8.311898 8.238908 9.744380 8.229910 10.295979 10.517695 9.400849 7.334667 7.764403 9.010633 4.959515 4.047105 7.304802 2.674901 9.715948 8.150155 9.312167 3.399814 1.104824 8.213984 7.587148 9.224698 7.490900 10.471966 9.928329 9.796214 11.328705 11.342992 10.953723 4.815776 5.222870 4.144421 4.735144 6.495542 3.155144 2.316096 10.697835 8.102493 3.638602 3.829624 4.229317 1.800317 1.787149 0.000000 0.2228320 0.1333627 0.0876019 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= 268 268 268 269 269 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 18528 NPrTT= 92363 LenC2= 15363 LenP2D= 47062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 267 267 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1381.99445158498 -1382.11605820527 -0.121606620291 -1382.38910770018 -0.273049494904 -1382.37672709421 0.012380605966 -1382.43128477208 -0.054557677867 -1382.43536078812 -0.004076016045 -1382.43545561917 -0.000094831047 -1382.43553070527 -0.000075086103 -1382.43553534884 -0.000004643567 -1382.43571770728 -0.000182358445 -1382.43571823176 -0.000000524479 -1382.43571810129 0.000000130477 -1382.43571841452 -0.000000313237 -1382.43571842172 -0.000000007200 -1382.43571842322 -0.000000001499 -1382.43571842332 -0.000000000103 -1382.43571842339 -0.000000000062 -1382.43571842343 -0.000000000042 -1382.43571842 18 1.378176671548e+03 -7.297467391256e+03 2.507404752776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72365165e+00 -1.08737658e+00 4.21405842e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029539789 0.033037975 0.009028646 0.003123373 0.006478867 -0.038870574 -0.015227442 -0.035157222 0.002819629 0.007422831 0.005103725 -0.002704640 0.002729322 -0.010914758 -0.002023306 0.001243017 0.002805502 -0.002365700 0.002223610 -0.001454954 0.009194154 0.031708519 0.007204815 -0.010707685 0.001758450 -0.010601408 -0.002220402 -0.009398924 0.005868938 0.002675867 -0.040783232 0.002142940 0.006144809 -0.003333549 -0.019721982 0.004357038 0.019434909 0.011821029 -0.004734511 0.002020520 0.003867421 -0.000576597 0.022402025 0.005386735 0.020960801 -0.011238938 -0.003596883 -0.002327269 0.002501927 0.018978301 0.000551749 -0.009561280 0.009698125 -0.009460122 -0.028554079 0.023168043 0.008256427 0.026262584 0.008656052 -0.006128816 0.002146216 -0.041375795 -0.002287832 0.009180426 0.006363028 -0.012362505 0.003030656 0.009981995 -0.001188152 0.006991416 -0.002820626 -0.000268368 0.000572647 0.004916330 0.005236777 -0.003101778 -0.007264305 -0.003789252 0.002243395 0.008066787 -0.002023342 -0.000923522 -0.003327419 -0.006842565 0.002466124 -0.005916710 0.005002441 -0.000572064 0.004643529 0.004683246 -0.004906912 -0.004437944 0.002604184 -0.003482455 0.005177004 -0.000724048 0.003506772 -0.006457748 -0.005980183 -0.003448806 0.006314560 0.008117808 -0.000113403 -0.008609597 0.006613920 0.001348020 0.005456077 -0.000587230 0.003483483 -0.004581111 -0.002813070 0.004929472 -0.002802913 -0.002536978 -0.000232629 -0.014225228 0.008474764 0.000439987 0.005422434 0.004559015 -0.002659586 -0.003000172 0.000422178 0.000100226 0.005794559 0.000114482 0.005826314 0.002191675 0.001275833 -0.001202935 -0.014195092 0.005113611 -0.005631819 -0.000816278 -0.002812069 0.003588297 -0.011259768 0.009661855 0.004825892 0.000217358 -0.003331607 -0.003597288 0.003774108 0.003797590 0.041375795 0.011040791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.46307167182 -1382.46322879062 -0.000157118800 -1382.46322802317 0.000000767451 -1382.46328756980 -0.000059546633 -1382.46328751349 0.000000056308 -1382.46328792090 -0.000000407407 -1382.46328820734 -0.000000286438 -1382.46328822465 -0.000000017311 -1382.46328822552 -0.000000000868 -1382.46328822581 -0.000000000289 -1382.46328822578 0.000000000028 -1382.46328822579 -0.000000000015 -1382.46328823 12 1.376438827549e+03 -7.213254372834e+03 2.466438563728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700402 -18.785518 -13.994073 -13.993797 -9.972268 -9.969204 -9.960144 -9.948424 -9.947258 -9.928300 -9.927359 -9.923269 -9.923069 -9.920788 -9.916046 -9.913732 -9.912622 -9.904326 -9.902055 -9.901777 -9.897253 -9.897022 -9.895924 -9.179419 -7.005144 -6.991519 -6.991092 -0.962281 -0.868079 -0.839885 -0.805580 -0.761389 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0.251675 0.254564 0.264757 0.268501 0.271099 0.276677 0.284665 0.287836 0.290390 0.294962 0.299995 0.307381 0.314393 0.317978 0.320773 0.323542 0.329686 0.331985 0.334541 0.342174 0.350120 0.355156 0.359010 0.363491 0.368079 0.370398 0.374164 0.379858 0.387144 0.392729 0.398420 0.401232 0.406805 0.409784 0.415552 0.419155 0.425912 0.428001 0.433341 0.446299 0.452077 0.455241 0.466673 0.479608 0.483044 0.497625 0.509907 0.515399 0.524725 0.531367 0.540320 0.558843 0.565195 0.570886 0.584932 0.594950 0.604998 0.611272 0.625363 0.643784 0.649264 0.659701 0.675078 0.688055 0.707673 0.713042 0.717074 0.740989 0.754126 0.775465 0.795479 0.804761 0.818261 0.841734 0.850033 0.880144 0.895801 0.904319 0.910557 0.924690 0.933390 0.947145 0.956009 0.964707 0.967918 0.982900 0.986556 0.989722 1.005557 1.012903 1.024754 1.029979 1.036999 1.048102 1.065978 1.069966 1.089975 1.108204 1.113534 1.119494 1.122295 1.126709 1.131636 1.147829 1.152526 1.159311 1.165018 1.180273 1.191193 1.198267 1.221298 1.239669 1.258911 1.267136 1.271154 1.303558 1.313427 1.344380 1.414799 1.422320 1.445211 1.461789 1.507779 1.525236 1.773971 5.877582 5.911606 5.914113 8.815438 22.296612 22.460715 22.487346 22.514515 22.545075 22.555982 22.587463 22.590640 22.598219 22.607613 22.616903 22.655859 22.662878 22.680085 22.682369 22.698025 22.701921 22.768533 22.801885 31.524277 31.573033 41.566951 217.717725 137.016889 29.116893 22.050148 22.045201 15.954250 15.956366 15.958944 15.953218 15.954528 15.958967 15.951823 15.954482 15.952902 15.954295 15.953113 15.957731 15.957713 15.956597 15.956449 15.958427 15.958772 15.958199 15.956078 21.398093 20.479110 20.497455 20.497593 2.482574 1.805638 1.744625 1.970633 2.097450 1.574265 1.595809 1.570018 1.547915 1.803301 1.664027 1.418699 1.627319 1.566613 1.576512 1.606432 1.547480 1.611713 1.492119 1.379317 1.286030 1.292284 1.494006 1.576503 0.969817 1.261304 1.237161 1.423648 1.219291 1.173333 1.178455 1.232352 1.224591 1.221927 1.239007 1.170031 1.341049 1.178660 1.157213 1.453700 1.079048 1.362927 1.328016 1.141727 1.463229 1.365306 1.327706 1.381858 1.473225 1.331487 1.476858 1.389012 1.131102 1.348899 1.480141 2.389686 1.687319 2.250303 1.418811 1.590727 1.868281 1.656690 1.607473 1.567081 1.625583 2.679562 1.815020 1.960662 1.198371 1.148283 1.096744 1.122439 1.077950 1.288151 1.195091 1.513884 1.114509 1.263558 1.314403 1.281860 1.342336 1.332708 1.164643 1.372221 1.381643 1.152211 1.322649 1.120519 1.358868 1.317957 1.182177 1.308880 1.466228 1.232064 1.269619 1.427875 1.309485 1.411688 1.607571 1.381899 1.386428 1.506151 1.507851 1.708805 1.470878 1.742920 1.308498 1.220438 1.474177 1.481899 1.393888 1.324343 1.810468 1.133356 1.410160 1.388512 1.343562 1.450570 1.816937 1.464468 1.391825 1.369489 1.230660 1.658986 1.755529 1.745032 1.505517 1.704138 1.721065 1.741580 2.121035 1.912780 2.017047 2.228149 1.731225 1.969509 1.869346 1.992813 1.560497 2.531000 1.802760 1.883541 2.184609 2.095266 1.940310 1.885477 2.286741 2.008618 1.862737 2.071685 2.425163 2.447143 1.890926 2.035233 2.275507 2.459083 1.816250 2.103336 2.300729 2.250015 2.408284 2.583777 2.028692 2.051150 1.758937 2.112031 1.969027 3.080365 2.238298 2.840183 2.618574 2.303035 2.919386 2.437847 2.309193 2.428318 2.474760 2.118938 2.442884 2.363669 2.430944 2.432472 2.816486 3.017707 2.908584 2.566582 2.798116 2.786354 2.685410 2.862645 2.878031 2.995493 2.978204 2.849974 2.940268 2.844400 2.995586 2.857086 2.748531 2.630457 2.806769 2.777728 2.875629 2.583179 2.640216 2.640568 2.998661 2.751002 2.734690 2.791084 3.113032 2.830262 2.866776 2.738696 2.822008 2.924257 2.881963 2.969702 2.794482 2.779518 2.742215 2.870481 2.755492 2.671011 2.713686 2.911323 2.794115 2.843446 3.398877 2.976829 3.146997 3.777578 3.593677 5.407418 16.519240 16.515803 16.579446 34.862878 57.409582 57.410523 57.402989 57.416324 57.394050 57.403277 57.414486 57.397520 57.405147 57.408812 57.406825 57.375946 57.373960 57.395183 57.401137 57.383934 57.399875 57.389389 57.391235 80.072221 80.067694 105.841481 561.926704 1.376438827549D+03 PT6052.800S 2017-04-26T02:20:07.000+02:00 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.000060 -0.262828 -0.007218 -0.039643 -0.403960 -0.579344 -0.396426 0.226072 -0.407574 -0.516197 -0.038481 0.155834 0.238026 -0.040815 -0.306886 -0.428399 -0.353151 -0.362926 -0.301229 -0.251324 -0.187777 -0.657814 -0.637564 0.209341 0.205673 0.221071 0.248098 0.195676 0.209244 0.217975 0.212152 0.247362 0.207808 0.205609 0.204808 0.235688 0.227523 0.261903 0.175465 0.221625 0.283322 0.256678 0.224469 0.192330 0.244381 0.190710 0.230593 0.230184 0.00000 -9.96920 -9.96014 -9.94842 -9.94726 -9.92830 -9.92736 -9.92327 -9.92307 -9.92079 -9.91605 -9.91373 -9.91262 -9.90433 -9.90206 -9.90178 -9.89725 -9.89702 -9.89592 -9.17942 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-0.66096 0.23916 -0.11586 -0.03341 -0.12997 0.15165 -0.06114 -0.02574 0.36513 -0.39748 0.58812 -0.07355 -0.98814 0.56739 0.84261 0.29038 -0.08180 0.11103 0.47948 0.78888 -0.41890 -0.36868 -0.41136 0.50903 1.07963 -0.10468 0.40979 -0.02419 0.31262 0.28203 0.12330 -0.39234 -0.32601 0.47999 -0.69374 -0.00642 0.13379 -0.02999 -0.00952 0.25940 0.01022 -0.01073 -0.11970 0.09043 -0.02449 0.00027 -0.00020 0.00009 -0.00058 -0.00333 0.00392 -0.03767 -0.01659 0.10758 -0.00440 0.01805 -0.08985 0.05617 0.05232 0.02251 -0.01202 -0.00588 -0.00222 0.00035 0.00148 -0.00205 0.00113 0.00061 0.03094 -0.00068 -0.00241 -0.00011 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22402 0.97460 1.01033 1.08791 0.92784 1.79527 1.79063 1.80164 0.22793 0.22825 0.22796 0.82770 0.76911 0.90310 0.82154 0.73044 0.96629 1.13233 0.85941 0.93869 0.92258 0.97086 1.36138 1.09649 0.18677 0.46610 0.35476 1.15976 0.83024 0.88539 0.77524 1.13114 0.92590 0.86670 0.28181 -0.10836 0.28456 1.15941 0.83093 0.83362 0.73113 0.91091 1.16192 0.93330 0.08687 0.34214 0.08818 1.17432 0.81423 0.72527 0.62928 0.88874 0.88213 0.87575 0.15576 0.10948 0.13487 1.17423 0.81417 0.71737 0.70660 0.91875 0.87973 0.88618 0.20619 0.12068 0.13992 1.17432 0.81425 0.72503 0.62256 0.85806 0.87854 0.91247 0.06167 0.15939 0.17994 1.17436 0.81376 0.74872 0.45660 0.89825 0.91329 0.78375 -0.09009 -0.13673 0.20830 1.17431 0.81425 0.72502 0.62867 0.87710 0.89487 0.87764 0.09883 0.13899 0.16492 1.17425 0.81414 0.72276 0.66990 0.92262 0.86923 0.88908 0.20133 0.09367 0.14413 1.17446 0.81379 0.76701 0.42149 0.88361 0.90435 0.75077 0.15460 -0.05485 0.22203 1.17443 0.81371 0.76453 0.36173 0.77925 0.95837 0.79535 0.01339 0.00855 0.19591 1.17430 0.81377 0.75103 0.45109 0.90479 0.92168 0.80218 -0.17700 -0.10970 0.19957 1.17437 0.81377 0.76346 0.40669 0.90420 0.88472 0.79421 0.06735 0.05652 0.20421 1.17445 0.81408 0.74282 0.64645 0.81675 0.96104 0.79017 0.05459 0.19325 0.10057 1.17426 0.81419 0.72617 0.61388 0.84837 0.93730 0.88937 0.06534 0.20727 0.13384 1.17436 0.81400 0.75173 0.55812 0.93733 0.90802 0.77181 0.17957 0.02331 0.23093 1.17436 0.81422 0.73111 0.62062 0.81857 0.90772 0.89351 0.03736 0.20078 0.13057 1.17436 0.81396 0.75219 0.54631 0.94228 0.89965 0.78162 0.21052 -0.03392 0.21906 1.17437 0.81405 0.75107 0.54708 0.88284 0.95452 0.77961 -0.04211 0.17564 0.21561 1.17451 0.81395 0.74939 0.67241 0.86217 0.84212 0.82553 -0.02819 -0.03867 0.23250 1.17429 0.81435 0.73341 0.69274 0.91651 0.89733 0.86250 0.20058 0.18966 0.14479 1.17431 0.81432 0.73455 0.68240 0.88613 0.92991 0.85539 0.17859 0.21072 0.14808 0.51502 0.27906 0.51323 0.28869 0.51023 0.27944 0.51218 0.24475 0.51337 0.29869 0.51448 0.27988 0.51313 0.27422 0.51476 0.27671 0.51109 0.24783 0.51010 0.29049 0.51515 0.27079 0.51590 0.27702 0.50937 0.26216 0.51297 0.26336 0.51236 0.22495 0.51010 0.31693 0.51590 0.27784 0.50780 0.20352 0.51166 0.23214 0.51308 0.26499 0.50813 0.30712 0.51545 0.24580 0.50872 0.30434 0.51311 0.26247 0.51366 0.26078 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.058386 -0.289369 -0.032382 -0.078410 -0.389833 -0.563812 -0.386224 0.229797 -0.394602 -0.501098 -0.037256 0.134794 0.268305 -0.069497 -0.294169 -0.409976 -0.349183 -0.328820 -0.306026 -0.252672 -0.105727 -0.626160 -0.614393 0.205919 0.198079 0.210335 0.243069 0.187948 0.205638 0.212656 0.208535 0.241082 0.199407 0.214057 0.207078 0.228472 0.223670 0.262690 0.172971 0.206256 0.288683 0.256200 0.221934 0.184747 0.238748 0.186941 0.224423 0.225563 0.00000 1.82900471e+00 -1.29598990e+00 3.87054642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6489 -3.2941 0.9838 5.7819 -146.2681 -142.5209 -147.2895 7.0329 3.8364 0.3658 -0.9086 2.8386 -1.9300 7.0329 3.8364 0.3658 135.9703 -115.0997 -17.4224 16.1839 -59.9236 -0.6817 13.9969 -26.8325 -13.9635 8.4575 -9222.2640 -5740.4690 -583.8826 294.0451 46.3018 324.2613 -50.1022 39.4153 -14.3141 -2741.5690 -1697.5463 -1058.8596 18.8807 41.4410 81.5814 0 -1382.4632882 3.201E-9 1.604E-5 -0.6755473,2.1104453,-1.434898,5.2287567,2.8522798,0.2719685 C01 [X(C19H25Cl1N2O1)] 1.8290047 -1.2959899 0.3870546 @ 0.000013513 -0.000018677 0.000004729 0.000015575 -0.000024468 -0.000020289 0.000022367 0.000039321 0.000001459 -0.000017354 -0.000013054 0.000014138 -0.000010872 0.000009712 -0.000005378 0.000000700 0.000007040 0.000005691 0.000001569 -0.000004234 -0.000005510 -0.000038238 -0.000033074 0.000003913 -0.000015050 0.000015025 0.000001131 0.000001478 -0.000000263 -0.000004840 0.000034356 -0.000003782 0.000006676 -0.000014219 0.000065742 0.000001763 -0.000034339 -0.000018460 0.000020783 -0.000005745 -0.000017990 0.000003895 0.000002965 0.000010995 0.000039083 -0.000024470 0.000003724 -0.000009229 0.000038651 -0.000025855 -0.000011393 0.000064745 0.000000761 0.000005959 0.000012308 -0.000033274 0.000003877 -0.000047704 0.000007370 0.000021455 0.000024298 0.000047156 0.000000433 -0.000018426 -0.000023164 0.000023413 -0.000019494 -0.000017970 -0.000018560 0.000001199 -0.000001202 -0.000002599 -0.000002930 -0.000003085 -0.000006052 0.000004850 0.000004769 -0.000004243 -0.000008083 -0.000005722 -0.000002526 -0.000003996 0.000006587 0.000006606 0.000000198 -0.000002370 -0.000000267 -0.000000050 -0.000002215 -0.000004820 -0.000002493 0.000001438 0.000004071 -0.000003141 0.000000290 -0.000001169 -0.000005257 0.000009058 0.000004449 0.000001361 -0.000003669 -0.000006062 -0.000001744 0.000001221 -0.000012399 0.000004394 -0.000002328 -0.000003207 0.000011359 -0.000001118 -0.000006216 -0.000005287 0.000012795 0.000006269 -0.000007370 -0.000001164 -0.000008497 0.000001046 -0.000006624 -0.000009782 0.000000948 0.000014986 0.000008178 0.000013128 -0.000001304 0.000000745 0.000002936 -0.000005368 -0.000014482 -0.000002906 0.000009284 -0.000004306 0.000002928 0.000004007 -0.000016404 0.000000547 0.000002363 -0.000007449 0.000000946 -0.000000352 -0.000002013 0.000010808 -0.000002860 -0.000001022 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,20,17,18,15,19,21,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s17;s1s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000021812 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6690999999998 0 1 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,20,17,18,15,19,21,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s17;s1s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27968.inp" -scrdir="/scratch/" chk=000021812-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021812 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000062 0.104339 0.024842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.9136632215 288 664 288 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,20,17,18,15,19,21,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s17;s1s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.898468 0.000000 5.202407 4.261241 0.000000 10.288216 4.948243 8.916218 0.000000 9.199034 3.996906 4.511357 7.229938 0.000000 8.369607 2.915357 3.845216 6.919165 1.557783 0.000000 9.607376 5.291911 4.571045 8.755204 1.546999 2.610526 0.000000 6.864919 2.451355 2.468888 7.083367 2.586146 1.516987 3.336855 0.000000 8.603230 5.517322 3.539798 9.442214 2.618352 3.203776 1.547052 3.221574 0.000000 7.625594 5.029029 2.433600 9.514204 3.219388 3.013171 2.614768 2.578771 1.556641 0.000000 6.429312 3.752565 1.351762 8.410421 3.251709 2.587206 3.349935 1.449697 2.583180 1.518707 0.000000 6.075975 1.416066 2.845495 6.218543 3.638808 2.544468 4.628908 1.403004 4.506102 3.840056 2.437884 0.000000 4.639975 2.448255 2.483629 6.882535 4.863964 3.869521 5.646485 2.471370 5.173796 4.328284 2.810254 1.437199 0.000000 4.120143 3.749850 1.387560 8.245906 5.170760 4.332896 5.567401 2.816511 4.722700 3.721662 2.354957 2.457875 1.445252 0.000000 7.441111 1.490080 5.077517 3.856874 4.127751 3.558288 5.544693 3.314767 5.897215 5.765390 4.573310 2.444014 3.288537 4.552329 0.000000 8.422848 2.429797 6.503143 2.520615 5.223408 4.625826 6.731603 4.633504 7.270249 7.141184 5.977319 3.732523 4.520048 5.890892 1.529245 0.000000 4.097077 2.894904 3.770198 6.540664 6.079407 5.068988 6.992657 3.798038 6.574058 5.755077 4.238215 2.525109 1.430129 2.484365 3.517379 4.421356 0.000000 9.348526 3.819686 7.584854 1.481527 5.884712 5.649715 7.386340 5.766657 8.012869 8.132753 7.054925 4.974424 5.702699 7.001096 2.539108 1.544179 5.555897 0.000000 2.786647 4.930589 2.419184 9.130745 6.558495 5.764507 6.865309 4.248363 5.864026 4.849537 3.652914 3.772447 2.483233 1.431921 5.645309 6.903876 2.851812 7.956357 0.000000 2.793899 4.291711 4.241366 7.611574 7.266597 6.306473 8.035191 4.926405 7.410379 6.516184 5.051128 3.791269 2.455914 2.854373 4.827679 5.682304 1.397256 6.702724 2.471207 0.000000 1.825818 5.113134 3.684987 8.830570 7.443355 6.570525 7.951028 5.077775 7.076987 6.107875 4.786899 4.250177 2.814457 2.432470 5.726988 6.789464 2.431329 7.802106 1.391199 1.425736 0.000000 11.241026 5.340397 9.502934 1.477223 7.408940 7.035935 8.949955 7.441097 9.807393 9.858216 8.851090 6.704918 7.549188 8.934295 4.503340 3.050120 7.318864 2.472306 9.927712 8.485479 9.706230 0.000000 11.125202 6.209943 9.949576 1.478002 8.149325 8.046831 9.629537 8.211399 10.321571 10.542764 9.477571 7.382919 7.977566 9.280594 4.957563 3.825869 7.602500 2.448623 10.099289 8.570657 9.761893 2.446282 0.000000 10.180046 4.451082 5.582456 7.041013 1.108196 2.174535 2.166452 3.487557 3.543169 4.217647 4.303786 4.400922 5.727002 6.178290 4.441458 5.271130 6.848583 5.798436 7.582127 8.106930 8.399223 7.046678 7.925606 0.000000 8.814399 3.847127 4.466502 6.737405 1.109131 2.190853 2.188013 2.733204 2.893467 3.619348 3.397816 3.508805 4.612456 4.967974 3.644304 4.839515 5.735220 5.319736 6.288318 6.882712 7.091598 7.111498 7.535728 1.777722 0.000000 8.852903 3.695805 4.150543 7.783197 2.177390 1.109636 2.724755 2.158241 3.329364 2.925776 2.862372 3.277610 4.500417 4.803358 4.543490 5.492155 5.730298 6.592654 6.203392 6.915546 7.089580 7.754343 8.967976 2.605190 3.085563 0.000000 8.657147 2.386123 4.601002 6.010682 2.191794 1.104124 3.522675 2.135409 4.270017 4.091390 3.470614 2.594837 4.027672 4.812076 2.970543 3.767410 4.999731 4.840110 6.222487 6.338857 6.832571 6.015087 7.203889 2.377716 2.637816 1.773812 0.000000 10.194734 5.738815 5.050355 9.313803 2.171653 2.849197 1.110632 3.771446 2.172424 2.847817 3.779274 5.124373 6.193233 6.106699 6.173886 7.256702 7.556264 8.013071 7.418331 8.620559 8.531959 9.355075 10.268568 2.481491 3.093280 2.520097 3.720385 0.000000 10.390069 6.093037 5.457709 9.082354 2.173658 3.546073 1.108612 4.307393 2.174135 3.548235 4.320646 5.515209 6.518437 6.439702 6.124208 7.263492 7.825059 7.716751 7.691861 8.855204 8.767773 9.293813 9.821955 2.450427 2.514922 3.741522 4.326280 1.775607 0.000000 8.151344 5.456399 3.421778 9.151085 2.892951 3.594615 2.191430 3.353392 1.108138 2.187390 2.722515 4.424418 4.939033 4.465981 5.628923 7.069403 6.266186 7.684375 5.514833 7.028393 6.676866 9.670519 9.926239 3.869293 2.727545 4.010374 4.571307 3.096069 2.524035 0.000000 9.281993 6.612826 4.275487 10.509105 3.541406 4.207217 2.164679 4.276427 1.107616 2.169463 3.480392 5.573468 6.161677 5.557364 7.000665 8.367127 7.567830 9.078420 6.578540 8.321168 7.861138 10.854775 11.357465 4.323487 3.862691 4.161481 5.278471 2.486067 2.444064 1.774030 0.000000 7.364261 5.850608 2.428070 10.424031 4.280368 4.087938 3.527836 3.450834 2.190675 1.103026 2.114849 4.551896 4.737593 3.814699 6.614569 8.032910 6.117075 9.032658 4.677475 6.667468 6.029282 10.835194 11.434900 5.286922 4.584127 3.965598 5.146692 3.729184 4.327229 2.622620 2.378436 0.000000 8.297465 5.234904 3.178962 9.765660 3.353629 2.944658 2.735412 2.875274 2.181403 1.110198 2.167451 4.190232 4.839014 4.378446 6.121636 7.371054 6.244660 8.449716 5.540898 7.081401 6.754617 9.949862 10.875446 4.177286 4.041407 2.450475 3.978318 2.524328 3.747975 3.086864 2.606249 1.784389 0.000000 6.717518 2.129913 4.946119 4.149883 4.718852 4.255514 6.005553 3.682920 6.127438 5.990825 4.706423 2.662599 3.040049 4.242923 1.109535 2.194857 3.045197 2.850757 5.144640 4.194854 5.096443 5.081674 5.058934 5.180718 4.056704 5.276900 3.873747 6.751396 6.545015 5.682463 7.214054 6.714470 6.512638 0.000000 8.090552 2.127965 5.108894 4.214310 3.278663 3.077620 4.728277 3.157915 5.243855 5.374590 4.400505 2.751293 3.806781 4.862108 1.110614 2.195252 4.335290 2.783641 6.064130 5.626153 6.350713 4.768974 5.170522 3.513671 2.701015 4.137645 2.579279 5.416476 5.189405 4.969560 6.322764 6.293807 5.744116 1.800783 0.000000 7.999225 2.698507 6.736992 2.678655 6.100358 5.321708 7.569329 5.108860 7.975186 7.673602 6.387512 3.991323 4.498978 5.931650 2.168015 1.105249 4.073275 2.169970 6.785826 5.224925 6.467913 3.275208 4.011282 6.236389 5.738796 6.124960 4.490847 8.071491 8.177599 7.766045 9.081828 8.492834 7.904383 2.504721 3.103527 0.000000 9.108758 2.586844 6.780872 2.883159 5.050993 4.367727 6.580445 4.664764 7.286045 7.137530 6.091165 3.960061 4.961582 6.308248 2.147963 1.105328 5.023685 2.199553 7.428315 6.351147 7.417983 2.846865 4.278567 4.935510 4.883692 5.089199 3.357769 6.955440 7.141276 7.245326 8.361090 8.096890 7.204246 3.085978 2.547535 1.782490 0.000000 4.961491 2.557301 4.657531 5.625166 6.238718 5.198420 7.338003 4.157084 7.134043 6.405257 4.897077 2.762980 2.181560 3.470876 3.041537 3.620918 1.094440 4.781093 3.945872 2.167673 3.431688 6.376917 6.735424 6.864143 5.890488 5.900927 4.893701 7.879803 8.145079 6.857121 8.180548 6.899457 6.806636 2.662774 4.033856 3.102874 4.247169 0.000000 9.996456 4.144969 7.703132 2.164814 5.360991 5.382097 6.843047 5.736885 7.621709 7.931039 7.022386 5.198596 6.106573 7.309185 2.837313 2.190130 6.197212 1.124193 8.373620 7.402495 8.385903 2.763392 2.805108 5.127618 4.792878 6.324182 4.603985 7.470683 7.049862 7.315407 8.643033 8.882282 8.227054 3.299413 2.625143 3.096510 2.505978 5.539096 0.000000 8.840293 4.099137 7.461547 2.096311 6.181705 6.029699 7.606753 5.928082 8.068256 8.216553 7.084779 5.059972 5.567869 6.796041 2.697256 2.173327 5.317729 1.108432 7.621519 6.325364 7.393977 3.399964 2.573492 6.239715 5.457236 7.049166 5.366936 8.347959 7.900364 7.597694 9.124831 9.036296 8.668446 2.557233 2.983421 2.566662 3.098074 4.619215 1.791607 0.000000 2.954628 5.883979 2.619579 10.157649 7.030247 6.342184 7.107689 4.857787 5.924794 4.894445 3.967397 4.631386 3.464852 2.175150 6.600473 7.916019 3.944316 8.942827 1.092653 3.472143 2.183772 10.954660 11.100036 8.099690 6.798522 6.687028 6.934560 7.633052 7.900822 5.582199 6.480075 4.478235 5.621628 6.109343 6.917995 7.848100 8.416526 5.038247 9.299242 8.590139 0.000000 2.903618 4.963911 5.334044 7.676836 8.208997 7.236295 9.053653 5.915707 8.476540 7.602210 6.127490 4.694500 3.454996 3.947468 5.377991 6.005452 2.174927 6.938766 3.449021 1.093507 2.186981 8.596887 8.574453 8.996980 7.789423 7.863154 7.162649 9.645429 9.856787 8.070476 9.399636 7.759589 8.148123 4.694250 6.275387 5.380487 6.728257 2.517718 7.755457 6.511828 4.363011 0.000000 11.970880 6.319036 10.514694 2.115924 8.506820 8.106704 10.047022 8.491175 10.908295 10.933803 9.900712 7.701882 8.476532 9.885115 5.523284 4.031928 8.130127 3.416261 10.820171 9.228867 10.506593 1.104298 2.639010 8.123696 8.214817 8.794684 7.070648 10.433020 10.385391 10.769110 11.957069 11.903771 11.010106 6.030965 5.850042 4.059383 3.855185 7.134885 3.769273 4.204100 11.867021 9.236420 0.000000 11.878253 5.653321 9.696349 2.177219 7.088347 6.901653 8.597477 7.506545 9.589904 9.786595 8.919941 6.959738 7.949007 9.274317 4.767526 3.488828 7.900493 2.791117 10.363031 9.133528 10.274263 1.121077 2.814961 6.583241 6.826046 7.595787 5.895688 8.974702 8.840417 9.487656 10.592756 10.807614 9.845405 5.444021 4.775727 4.000218 3.131369 7.037616 2.610129 3.766377 11.348718 9.347232 1.800495 0.000000 10.803438 4.747411 8.991646 2.130241 7.078358 6.504469 8.617112 6.901634 9.449503 9.357030 8.331144 6.152733 7.022714 8.424093 4.192654 2.719729 6.811646 2.751775 9.439579 8.014895 9.236674 1.102768 3.401106 6.755293 6.907942 7.130825 5.441033 8.934958 9.074032 9.405198 10.505357 10.330718 9.366656 4.898118 4.573055 2.832376 2.243756 5.857322 3.143648 3.758738 10.471876 8.155186 1.781401 1.801077 0.000000 11.797488 6.599117 10.225406 2.182243 7.977389 8.070123 9.416934 8.389832 10.214861 10.591127 9.650072 7.722160 8.440649 9.687291 5.281434 4.280622 8.229721 2.798374 10.588854 9.259261 10.373781 2.795197 1.120536 7.646040 7.355930 8.989347 7.256470 10.058571 9.493096 9.822837 11.206264 11.516740 10.916766 5.462314 5.259126 4.707870 4.615913 7.432451 2.692521 2.990560 11.549282 9.359307 3.069731 2.703540 3.830751 0.000000 11.830378 7.037270 10.894146 2.121082 9.149202 8.975668 10.648276 9.148300 11.361837 11.533719 10.440231 8.269552 8.829166 10.170400 5.880817 4.622903 8.351793 3.401576 10.948208 9.272774 10.526085 2.671631 1.104606 8.890048 8.581617 9.854375 8.081292 11.246056 10.859719 10.993416 12.405617 12.430378 11.827818 5.997936 6.172844 4.638833 4.976931 7.419623 3.815396 3.582320 11.973139 9.179403 2.384294 3.152616 3.644865 1.798866 0.000000 10.573820 6.282703 9.747720 2.123003 8.311898 8.238908 9.744381 8.229910 10.295980 10.517696 9.400850 7.334668 7.764404 9.010633 4.959515 4.047105 7.304802 2.674902 9.715949 8.150155 9.312167 3.399814 1.104824 8.213984 7.587148 9.224698 7.490901 10.471966 9.928330 9.796215 11.328706 11.342992 10.953723 4.815777 5.222870 4.144421 4.735144 6.495543 3.155144 2.316096 10.697835 8.102494 3.638603 3.829623 4.229317 1.800317 1.787148 0.000000 C19H25ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,20,17,18,15,19,21,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s17;s1s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2228320 0.1333627 0.0876019 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= 18528 NPrTT= 92363 LenC2= 15363 LenP2D= 47062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 268 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1382.06941345161 -1382.17418906692 -0.104775615313 -1382.42824333004 -0.254054263112 -1382.41694422977 0.011299100269 -1382.45817553936 -0.041231309594 -1382.46283739764 -0.004661858276 -1382.46293000939 -0.000092611751 -1382.46296021259 -0.000030203203 -1382.46296635316 -0.000006140565 -1382.46322426194 -0.000257908780 -1382.46322472778 -0.000000465841 -1382.46322469961 0.000000028169 -1382.46322494156 -0.000000241948 -1382.46322494742 -0.000000005866 -1382.46322494898 -0.000000001556 -1382.46322494899 -0.000000000010 -1382.46322494898 0.000000000011 -1382.46322495 17 1.376439157176e+03 -7.213254865886e+03 2.466438820539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049288. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.45D+02 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.62D+02 2.87D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.64D-01 1.21D-01. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.38D-04 2.86D-03. 78 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 6.51D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 7.39D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.30D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 662 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.110 -26.748 311.289 14.967 -3.158 146.454 453.624 -43.590 571.305 49.484 -13.878 252.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5309.100S 2017-04-26T02:42:41.000+02:00 -100.70041 -18.78551 -13.99406 -13.99379 -9.97226 -9.96920 -9.96014 -9.94842 -9.94724 -9.92829 -9.92736 -9.92327 -9.92307 -9.92079 -9.91604 -9.91373 -9.91261 -9.90433 -9.90205 -9.90177 -9.89725 -9.89701 -9.89592 -9.17943 -7.00516 -6.99153 -6.99110 -0.96227 -0.86808 -0.83988 -0.80558 -0.76139 -0.75542 -0.72864 -0.70817 -0.69956 -0.68329 -0.67070 -0.63950 -0.63473 -0.61658 -0.59036 -0.56624 -0.56011 -0.54259 -0.53334 -0.52116 -0.50825 -0.48622 -0.46755 -0.45833 -0.44179 -0.43262 -0.42645 -0.41888 -0.40986 -0.40875 -0.40311 -0.39628 -0.39472 -0.38904 -0.38533 -0.37219 -0.36672 -0.36021 -0.35799 -0.35082 -0.34796 -0.34063 -0.33150 -0.32779 -0.32768 -0.32611 -0.31808 -0.31410 -0.30537 -0.29928 -0.29892 -0.29196 -0.28652 -0.27961 -0.27596 -0.26649 -0.25099 -0.23134 -0.22231 -0.20737 -0.20379 -0.16485 -0.08504 -0.05374 -0.02367 -0.01271 0.02622 0.04433 0.06332 0.06802 0.08745 0.09183 0.09530 0.10238 0.10694 0.11031 0.11383 0.11796 0.12129 0.12486 0.12677 0.13124 0.13667 0.13903 0.14441 0.14603 0.15009 0.15647 0.15834 0.16112 0.16740 0.16975 0.17112 0.17628 0.18089 0.18802 0.19113 0.19365 0.19610 0.20238 0.20711 0.20944 0.21780 0.22473 0.23081 0.23390 0.23751 0.24196 0.24677 0.25168 0.25457 0.26482 0.26852 0.27111 0.27673 0.28468 0.28784 0.29040 0.29498 0.30003 0.30739 0.31452 0.31799 0.32079 0.32357 0.32969 0.33199 0.33455 0.34219 0.35014 0.35516 0.35904 0.36350 0.36809 0.37042 0.37422 0.37986 0.38719 0.39274 0.39842 0.40124 0.40683 0.40978 0.41559 0.41918 0.42594 0.42801 0.43335 0.44630 0.45208 0.45526 0.46668 0.47961 0.48305 0.49765 0.50991 0.51539 0.52472 0.53140 0.54033 0.55885 0.56520 0.57090 0.58493 0.59495 0.60498 0.61128 0.62535 0.64378 0.64925 0.65969 0.67506 0.68804 0.70766 0.71304 0.71709 0.74097 0.75412 0.77547 0.79545 0.80477 0.81826 0.84174 0.85005 0.88014 0.89576 0.90433 0.91057 0.92468 0.93340 0.94717 0.95601 0.96473 0.96791 0.98291 0.98655 0.98977 1.00557 1.01292 1.02476 1.03000 1.03701 1.04811 1.06599 1.06999 1.08999 1.10819 1.11354 1.11950 1.12230 1.12670 1.13164 1.14783 1.15253 1.15933 1.16503 1.18027 1.19120 1.19828 1.22131 1.23968 1.25892 1.26715 1.27116 1.30359 1.31343 1.34438 1.41480 1.42232 1.44520 1.46180 1.50780 1.52525 1.77398 5.87755 5.91160 5.91411 8.81540 22.29661 22.46072 22.48735 22.51452 22.54508 22.55598 22.58747 22.59065 22.59822 22.60762 22.61691 22.65586 22.66288 22.68009 22.68237 22.69803 22.70192 22.76853 22.80189 31.52429 31.57304 41.56696 217.71771 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.058405 -0.289366 -0.032679 -0.078403 -0.389737 -0.563460 -0.386293 0.229293 -0.394541 -0.501122 -0.036764 0.134846 0.268071 -0.069190 -0.294219 -0.410009 -0.349072 -0.328839 -0.306014 -0.252742 -0.105720 -0.626187 -0.614248 0.205888 0.198062 0.210291 0.243011 0.187954 0.205645 0.212614 0.208517 0.241082 0.199391 0.214077 0.207104 0.228471 0.223676 0.262617 0.172980 0.206258 0.288689 0.256225 0.221949 0.184736 0.238732 0.186913 0.224382 0.225535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N C C C C C C C C C C C C C C C C C C C -0.058405 -0.289366 -0.032679 -0.078403 0.014213 -0.110158 0.007307 0.229293 0.026591 -0.060649 -0.036764 0.134846 0.268071 -0.069190 0.126961 0.042137 -0.086455 0.050399 -0.017325 0.003483 -0.105720 0.019230 0.022583 0.00000 -1.92979859e+00 1.12947539e+00 4.16502192e-01 2.75110060e+02 -2.67479821e+01 3.11288572e+02 1.49673476e+01 -3.15834400e+00 1.46453878e+02 -8.4242 -3.6882 -0.0011 -0.0007 0.0018 4.3421 7.4936 18.7807 34.6238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6229 18.4391 34.4262 50.6383 62.7247 74.9813 94.8422 99.2977 118.1127 127.6533 129.6408 163.4060 190.5485 213.4100 227.0745 241.6046 244.3180 260.9446 283.0444 286.6909 320.0918 330.3531 334.6347 347.1390 363.2630 372.3015 417.4877 427.4376 450.1550 469.3359 473.8727 498.7434 524.0644 560.2377 589.4773 601.0977 651.5663 673.0849 688.8326 721.6457 760.6838 772.1635 791.0532 805.9581 828.1115 831.4083 838.3296 865.5161 873.8921 877.2815 895.2552 898.5168 929.3501 953.9383 959.6843 966.4324 1022.6447 1027.4678 1033.4886 1044.2406 1055.4186 1068.3602 1070.1654 1082.5576 1093.0602 1099.3120 1106.4979 1118.5942 1131.2437 1141.3127 1158.3650 1171.8896 1202.5601 1205.3437 1217.3297 1222.5764 1244.5406 1251.6950 1259.9759 1268.1833 1272.3649 1286.2678 1301.2280 1311.8023 1317.5582 1321.0028 1336.2860 1341.5117 1354.9791 1364.3432 1379.3676 1382.2616 1390.8188 1415.3776 1419.1242 1422.8850 1442.7274 1457.9456 1460.9760 1461.2045 1462.0768 1464.1525 1469.3736 1473.7740 1475.0827 1476.5225 1478.1370 1480.5265 1486.7554 1494.6463 1544.2295 1575.2006 1607.8495 2813.3242 2842.1373 2859.1716 2951.9842 2957.8660 2967.2957 2969.0632 2971.5510 2977.3155 2997.8416 3006.8179 3009.5144 3017.2764 3019.3805 3026.9689 3033.3791 3038.5578 3055.4981 3070.6167 3075.4646 3078.6085 3090.2851 3151.5406 3175.1680 3180.4665 3.8090 2.9924 4.2180 4.8288 3.2371 3.4152 2.3934 2.9443 3.4593 4.1521 2.7285 4.4598 2.7192 3.4434 1.1729 1.5137 1.9773 8.3725 3.9357 4.1087 3.6211 2.4381 2.2904 3.4414 4.6082 2.8385 3.8530 2.6579 2.8338 3.3516 3.1118 2.3395 3.8350 4.0663 4.9206 4.6356 5.3058 6.6340 6.5507 3.4253 2.9434 1.1432 2.2574 3.8051 1.9419 1.7648 2.3816 2.3394 1.4487 2.6148 1.5379 3.7168 5.2184 1.9062 2.3143 1.3236 2.4697 3.4744 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