Gaussian 09 GINC-KIMIK2034 CBGUSER 000035586 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 474.9193999999998 0 1 AuxInfo=1/0/N:22,20,18,16,14,12,11,13,15,17,19,21,24,25,23,27,26,4,5,6,1,2,3,10,8,9,7/E:(13,14)(16,17)(18,19,20,21,22,23)(25,26)/CRV:13.3,14.3,15.3,24.2,25.2,26.2/rA:52ClClClClClClON2N2N2CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s7s19;s20;s7s8s9;s8s10;s9s10;s1s2s3s25;s4s5s6s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3367.inp" -scrdir="/scratch/" chk=000035586.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 000035586 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 35 35 35 35 35 35 16 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 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 3 3 3 3 3 0 2 2 2 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 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 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 25 26 26 26 27 27 27 21 23 23 24 23 25 24 25 12 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 18 38 39 19 40 41 20 42 43 21 44 45 22 46 47 48 49 50 51 52 27 26 1.8107 1.8086 1.8098 1.8107 1.8086 1.8098 1.4203 1.371 1.3427 1.3428 1.3428 1.3428 1.3427 1.3429 1.5326 1.5305 1.0968 1.0969 1.5328 1.0975 1.0975 1.5321 1.0971 1.0968 1.5308 1.0967 1.097 1.5307 1.0971 1.0971 1.5323 1.0971 1.0968 1.5323 1.0965 1.0965 1.5292 1.0971 1.0972 1.5239 1.0973 1.0972 1.5214 1.096 1.0962 1.0975 1.0974 1.0947 1.0943 1.0946 1.4909 1.4908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 21 23 23 24 12 12 12 13 13 28 11 11 11 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 14 14 14 18 18 38 15 15 15 19 19 40 16 16 16 20 20 42 17 17 17 21 21 44 18 18 18 22 22 46 7 7 7 19 19 48 20 20 20 50 50 51 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 23 24 25 25 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 8 9 9 10 27 27 10 26 26 2 3 25 3 25 25 5 6 24 6 24 24 116.8436 113.3705 113.3641 113.3696 113.3219 109.0003 108.9838 109.4605 109.0759 106.79 115.9392 108.4028 108.6965 108.7644 108.3214 106.3014 113.2867 109.0875 109.254 109.098 109.1186 106.7905 113.4277 109.2074 108.7289 109.3616 109.1291 106.7696 113.3412 108.9539 109.0716 109.1813 109.3005 106.7828 113.3522 109.1206 109.1976 108.8646 109.3191 106.7762 111.1659 109.6138 109.4758 109.5593 109.7045 107.2373 113.514 109.1621 108.7696 109.1418 109.3137 106.7162 112.2196 110.087 110.1653 109.124 109.2332 105.8021 111.3467 109.7865 109.7821 109.4374 109.1262 107.2694 109.9544 109.8897 109.7773 109.0119 109.0543 109.1309 111.0241 110.239 110.9784 108.071 108.3253 108.0975 116.7125 116.6522 126.6353 126.631 116.6764 116.6925 126.6295 116.6697 116.7008 105.5678 107.8709 110.8266 105.7838 115.7372 110.6147 105.5634 107.8729 110.8312 105.7826 115.7375 110.6133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 21 21 24 24 23 23 25 25 23 23 25 25 24 24 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 21 21 21 23 23 23 23 24 24 23 23 25 25 24 24 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 26 26 26 26 26 26 19 48 49 8 9 7 9 10 27 7 8 10 26 8 27 9 26 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 18 38 39 18 38 39 18 38 39 19 40 41 19 40 41 19 40 41 20 42 43 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 22 46 47 22 46 47 22 46 47 7 48 49 7 48 49 7 48 49 50 51 52 50 51 52 50 51 52 4 5 6 4 5 6 1 2 3 1 2 3 179.8007 59.8067 -60.2233 179.9696 -0.0009 -179.9887 -0.0216 0.0302 179.9833 179.9796 0.0125 -0.0101 -179.9781 -0.0282 -179.9813 0.0172 179.9851 -176.2756 61.1204 -54.0235 61.5732 -61.0308 -176.1747 -54.6289 -177.2329 67.6233 -179.4872 -57.7612 58.6403 -57.5927 64.1333 -179.4652 58.9177 -179.3564 -62.9548 -177.5479 60.2049 -55.9456 -55.1347 -177.3818 66.4676 60.0016 -62.2455 -178.3961 178.997 57.224 -58.9923 57.2769 -64.4961 179.2876 -59.0548 179.1722 62.9559 176.3715 54.8764 -61.4949 -61.4671 177.0379 60.6665 54.9932 -66.5019 177.1268 -178.8583 -57.587 59.7805 -57.2126 64.0588 -178.5737 59.2587 -179.47 -62.1024 -178.8956 -56.9055 59.1791 -57.2572 64.733 -179.1825 59.0385 -178.9714 -62.8868 -178.9303 -57.1815 59.1257 59.7665 -178.4848 -62.1775 -57.7031 64.0457 -179.6471 -176.8973 61.7499 -55.939 61.1013 -60.2515 -177.9405 -55.2751 -176.628 65.6831 179.1685 -60.3061 58.7546 56.8712 177.3967 -63.5426 -58.3577 62.1677 -178.7716 60.4129 -179.8582 -60.1257 -178.031 -58.3021 61.4305 -60.9287 58.8002 178.5327 -119.9586 0.181 120.4409 59.9992 -179.8611 -59.6013 -120.0265 0.1151 120.3776 60.0023 -179.8561 -59.5937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 132991 LenC2= 15948 LenP2D= 45833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 1.13D-03 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00221 0.00268 0.00299 0.00335 0.00341 0.00347 0.00368 0.00376 0.00398 0.00447 0.00470 0.00821 0.00986 0.01906 0.02320 0.02478 0.02754 0.03169 0.03433 0.03442 0.03443 0.03452 0.03465 0.03470 0.03521 0.03543 0.03645 0.03755 0.04044 0.04539 0.04726 0.04793 0.04797 0.04800 0.04804 0.04805 0.04807 0.04815 0.04844 0.04891 0.05526 0.05600 0.05788 0.06029 0.08141 0.08271 0.08405 0.08420 0.08431 0.08437 0.08450 0.08453 0.08460 0.08462 0.10482 0.10775 0.11203 0.11961 0.12050 0.12158 0.12243 0.12264 0.12277 0.12290 0.12292 0.12298 0.12318 0.12385 0.13225 0.13634 0.15982 0.15992 0.16056 0.18395 0.20087 0.20171 0.21672 0.21755 0.21892 0.21904 0.21905 0.21911 0.21912 0.21942 0.22129 0.22242 0.23465 0.23742 0.24250 0.24552 0.24835 0.24986 0.25047 0.25071 0.25162 0.25214 0.25303 0.25391 0.25542 0.26062 0.27098 0.28263 0.29142 0.29173 0.29220 0.29246 0.29265 0.29347 0.29367 0.29449 0.29733 0.30217 0.30497 0.31279 0.31675 0.33407 0.33501 0.33907 0.33957 0.33963 0.33987 0.33991 0.33992 0.34004 0.34007 0.34012 0.34015 0.34021 0.34031 0.34034 0.34041 0.34051 0.34056 0.34062 0.34103 0.34116 0.34154 0.34249 0.34276 0.34314 0.34413 0.37079 0.46309 0.51600 0.53098 0.55029 0.56348 0.56600 0.57782 RFO step: Lambda=-1.18434538D-08. 1 2 0.00092379 0.00000048 0.00000016 0.00000003 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 A92 A93 A94 A95 A96 A97 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 3.51998 3.48649 3.51723 3.53243 3.47402 3.51341 2.85005 2.55548 2.59385 2.55364 2.59201 2.56312 2.58410 2.56639 2.92010 2.92043 2.09796 2.09795 2.92046 2.09805 2.09807 2.91963 2.09784 2.09788 2.92041 2.09809 2.09812 2.92070 2.09715 2.09715 2.92055 2.09821 2.09822 2.92450 2.09714 2.09721 2.92138 2.09823 2.09822 2.88289 2.09091 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1.97839 1.90808 1.90814 1.90585 1.90576 1.85346 1.94521 1.91768 1.91816 1.90635 1.90715 1.86759 1.97188 1.90492 1.90490 1.91219 1.91208 1.85415 1.85371 1.88502 1.88570 1.97016 1.96973 1.89562 1.93658 1.94731 1.93668 1.88143 1.87763 1.88142 2.01177 2.08973 2.18169 2.19696 2.06868 2.01737 2.19107 2.06977 2.02235 1.90004 1.90637 1.89424 1.90008 1.96474 1.89775 1.90426 1.90298 1.87737 1.90341 1.96668 1.90820 -3.12757 1.03766 -1.00977 3.13713 -0.00418 -3.13863 0.00266 0.00430 3.12506 3.13466 -0.00661 0.00430 -3.13930 -0.00631 -3.12761 0.00161 -3.13802 -3.14115 1.01160 -1.01089 1.01079 -1.11965 3.14105 -1.01012 -3.14056 1.12014 3.14047 -1.01213 1.01030 -1.01168 1.11892 3.14134 1.00966 3.14026 -1.12050 3.14115 1.01002 -1.01086 -1.01108 3.14097 1.12008 1.01034 -1.12080 3.14150 -3.13994 1.01303 -1.01026 1.01375 -1.11647 -3.13975 -1.01090 -3.14111 1.11878 3.14133 1.01052 -1.01108 -1.01059 -3.14141 1.12017 1.01010 -1.12071 3.14087 3.13930 -1.01420 1.01040 -1.01328 1.11641 3.14101 1.00923 3.13892 -1.11967 3.14124 -1.01142 1.01077 -1.01079 1.11974 -3.14125 1.01008 3.14061 -1.12039 -3.13832 -1.02270 1.02791 1.02078 3.13640 -1.09617 -1.01508 1.10054 -3.13203 3.14124 1.00930 -1.01017 1.00946 -1.12248 3.14125 -1.01016 3.14108 1.12162 3.13794 -1.08281 1.07493 1.01574 3.07816 -1.04727 -1.02189 1.04054 -3.08490 1.04222 3.14056 -1.04424 -3.11310 -1.01476 1.08362 -1.08553 1.01281 3.11119 -1.97184 0.12766 2.24724 1.15105 -3.03264 -0.91306 -2.08899 0.01541 2.12225 1.05079 -3.12800 -1.02115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.005059 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.805386e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 25 26 26 26 27 27 27 21 23 23 24 23 25 24 25 12 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 18 38 39 19 40 41 20 42 43 21 44 45 22 46 47 48 49 50 51 52 27 26 1.8627 1.845 1.8612 1.8693 1.8384 1.8592 1.5082 1.3523 1.3726 1.3513 1.3716 1.3563 1.3674 1.3581 1.5453 1.5454 1.1102 1.1102 1.5454 1.1102 1.1103 1.545 1.1101 1.1101 1.5454 1.1103 1.1103 1.5456 1.1098 1.1098 1.5455 1.1103 1.1103 1.5476 1.1098 1.1098 1.5459 1.1103 1.1103 1.5256 1.1065 1.1064 1.5442 1.1093 1.1093 1.1048 1.1048 1.1065 1.1056 1.1065 1.5346 1.5352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 21 23 23 24 12 12 12 13 13 28 11 11 11 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 14 14 14 18 18 38 15 15 15 19 19 40 16 16 16 20 20 42 17 17 17 21 21 44 18 18 18 22 22 46 7 7 7 19 19 48 20 20 20 50 50 51 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 23 24 25 25 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 19 48 49 48 49 49 50 51 52 51 52 52 8 9 9 10 27 27 10 26 26 2 3 25 3 25 25 5 6 24 6 24 24 118.1105 114.3422 114.6823 114.5607 113.3802 109.2426 109.2319 109.2639 109.2557 106.2169 113.2543 109.3105 109.3032 109.2565 109.2484 106.2269 113.0898 109.2644 109.2477 109.3773 109.3608 106.2729 113.3858 109.256 109.256 109.2433 109.2499 106.1987 113.2511 109.2965 109.2776 109.256 109.2382 106.2844 113.335 109.2817 109.281 109.2456 109.2405 106.2097 112.3014 109.2146 109.1871 109.7792 109.7536 106.4294 113.3542 109.3244 109.3284 109.1976 109.191 106.1957 111.4531 109.8719 109.9044 109.2274 109.2731 107.0029 112.9803 109.1439 109.1427 109.5596 109.5533 106.2361 106.2082 108.0 108.0412 112.8824 112.8593 108.6147 110.9587 111.5728 110.9642 107.7972 107.5804 107.7963 115.2654 119.7353 124.9993 125.875 118.5263 115.589 125.539 118.5887 115.8722 108.8635 109.2296 108.5293 108.8626 112.571 108.7384 109.1011 109.0363 107.5602 109.0569 112.6836 109.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 21 21 24 24 23 23 25 25 23 23 25 25 24 24 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 44 44 44 45 45 45 18 18 18 46 46 46 47 47 47 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 21 21 21 23 23 23 23 24 24 23 23 25 25 24 24 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 26 26 26 26 26 19 48 49 8 9 7 9 10 27 7 8 10 26 8 27 9 26 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 18 38 39 18 38 39 18 38 39 19 40 41 19 40 41 19 40 41 20 42 43 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 22 46 47 22 46 47 22 46 47 7 48 49 7 48 49 7 48 49 50 51 52 50 51 52 50 51 52 4 5 6 4 5 6 1 2 3 1 2 -179.1493 59.5035 -57.8072 179.7288 -0.2666 -179.8359 0.1593 0.2409 179.0499 179.6137 -0.3813 0.2419 -179.8832 -0.3619 -179.2017 0.0979 -179.78 -179.9569 57.9747 -57.9041 57.9286 -64.1399 179.9813 -57.8606 -179.9291 64.1921 179.9214 -58.0005 57.8766 -57.9758 64.1022 179.9794 57.8384 179.9165 -64.2064 179.9678 57.8661 -57.922 -57.9336 179.9648 64.1766 57.8844 -64.2173 179.9946 -179.9094 58.0351 -57.8904 58.0758 -63.9797 -179.9052 -57.9279 -179.9835 64.091 179.9903 57.9016 -57.9281 -57.901 -179.9897 64.1806 57.8767 -64.212 179.9583 179.8465 -58.129 57.8739 -58.0753 63.9492 179.9521 57.8056 179.8301 -64.167 179.9778 -57.9511 57.9122 -57.9135 64.1577 -179.979 57.8736 179.9448 -64.192 -179.8318 -58.6156 58.8722 58.4653 179.6815 -62.8307 -58.1821 63.0342 -179.4781 179.9887 57.8382 -57.8697 57.8469 -64.3036 179.9885 -57.8692 179.9803 64.2723 179.8039 -62.0332 61.6036 58.2128 176.3757 -59.9874 -58.5332 59.6296 -176.7335 59.7161 179.9414 -59.8306 -178.3667 -58.1414 62.0866 -62.195 58.0303 178.2583 -112.9478 7.3354 128.7829 65.9823 -173.7346 -52.287 -119.6471 0.923 121.6348 60.2398 -179.1901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.9193999999998 AuxInfo=1/0/N:22,20,18,16,14,12,11,13,15,17,19,21,24,25,23,27,26,4,5,6,1,2,3,10,8,9,7/E:(13,14)(16,17)(18,19,20,21,22,23)(25,26)/CRV:13.3,14.3,15.3,24.2,25.2,26.2/rA:52ClClClClClClON2N2N2CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s7s19;s20;s7s8s9;s8s10;s9s10;s1s2s3s25;s4s5s6s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2136320 0.0257145 0.0236360 -100.72714 -18.84162 -14.06547 -14.06470 -14.06391 -10.09271 -10.08879 -10.07623 -10.04915 -10.04759 -9.96648 -9.90489 -9.90096 -9.89211 -9.88750 -9.88445 -9.88193 -9.88115 -9.88091 -9.87979 -9.87903 -9.87281 -9.21517 -9.21506 -9.21354 -9.21171 -9.21160 -9.20695 -7.04190 -7.04180 -7.04045 -7.03842 -7.03832 -7.03397 -7.02673 -7.02662 -7.02622 -7.02611 -7.02489 -7.02455 -7.02329 -7.02317 -7.02278 -7.02267 -7.01829 -7.01787 -1.06050 -1.01032 -0.92505 -0.90495 -0.88188 -0.87801 -0.78478 -0.78146 -0.78128 -0.77589 -0.75368 -0.73595 -0.72362 -0.71678 -0.70362 -0.68656 -0.66661 -0.63799 -0.60831 -0.59154 -0.57724 -0.56882 -0.55206 -0.53608 -0.52395 -0.51768 -0.51209 -0.50981 -0.49706 -0.48640 -0.46917 -0.46645 -0.45807 -0.44115 -0.43758 -0.43215 -0.43079 -0.42243 -0.40592 -0.40208 -0.38643 -0.38290 -0.37774 -0.36938 -0.36861 -0.36087 -0.35274 -0.34906 -0.34628 -0.33552 -0.32665 -0.32314 -0.32051 -0.32044 -0.31496 -0.31463 -0.31308 -0.30992 -0.30586 -0.30532 -0.29713 -0.29264 -0.29239 -0.29179 -0.28813 -0.28536 -0.28417 -0.28393 -0.28226 -0.27606 -0.27521 -0.27441 -0.27229 -0.27185 -0.26751 -0.26258 -0.25799 -0.25525 -0.14512 -0.12824 -0.07673 -0.07252 -0.05457 -0.04281 -0.03771 -0.00837 0.04390 0.05150 0.06809 0.07960 0.08549 0.09122 0.09489 0.10394 0.11462 0.11823 0.12149 0.13339 0.13634 0.13975 0.14005 0.14567 0.14787 0.14978 0.15630 0.15963 0.16283 0.16498 0.16789 0.17846 0.18077 0.18388 0.18452 0.18701 0.18892 0.19091 0.19592 0.19762 0.20012 0.20209 0.20662 0.20833 0.22091 0.22149 0.22521 0.23196 0.23986 0.24269 0.24915 0.25090 0.25534 0.26405 0.27011 0.27392 0.27876 0.28085 0.28453 0.28792 0.29259 0.29294 0.30084 0.30231 0.30548 0.30633 0.30797 0.31373 0.31536 0.31763 0.33171 0.33446 0.33816 0.34736 0.35491 0.35812 0.36332 0.37233 0.37279 0.38077 0.38727 0.39086 0.40898 0.41830 0.42185 0.43043 0.43340 0.43762 0.43839 0.44865 0.46137 0.46374 0.46978 0.48602 0.48713 0.49353 0.50056 0.50978 0.51770 0.52748 0.52824 0.53403 0.53591 0.53890 0.54625 0.55177 0.55650 0.56020 0.56875 0.57378 0.59473 0.59783 0.61293 0.61615 0.62906 0.63472 0.64105 0.65921 0.66064 0.67115 0.67542 0.69040 0.69520 0.72349 0.72813 0.72971 0.73567 0.74225 0.75837 0.76193 0.77813 0.78693 0.79862 0.80126 0.81470 0.81599 0.83422 0.85341 0.88110 0.88943 0.90075 0.92090 0.93130 0.93835 0.94874 0.95393 0.96305 0.96825 0.97725 0.98842 0.99417 0.99506 1.00018 1.00820 1.01395 1.02272 1.02706 1.03283 1.06328 1.07493 1.09406 1.09569 1.10462 1.10762 1.11496 1.12454 1.14392 1.15153 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0.23052 -0.42943 -0.69588 0.57015 0.00782 0.09011 0.03177 -0.52119 -0.25610 -0.37812 0.00485 -0.02961 -0.36390 0.60553 0.52942 0.05148 0.12369 -0.22047 -0.05246 -1.02681 -0.19291 0.75495 -0.78423 1.27560 0.48213 0.09033 -0.09135 -0.30506 0.58526 -0.15894 0.07196 0.08408 -0.18529 -0.19149 -0.37357 -0.06725 -0.39696 -0.13622 0.07769 -0.18119 0.07796 -0.14046 -0.33019 0.10988 0.04968 0.08722 0.06893 -0.05274 0.00181 -0.00006 0.00002 0.00013 0.00008 -0.00016 0.00001 0.00008 0.00018 0.00003 -0.00016 -0.00009 0.00002 0.00014 0.00004 -0.00023 0.00013 -0.00010 0.00001 -0.00116 0.00024 -0.00018 -0.00019 -0.00043 -0.00006 -0.00091 0.00054 0.00208 -0.03092 0.03530 -0.01902 -0.00235 -0.03894 0.04926 -0.06416 -0.07707 0.07543 -0.05159 -0.03149 -0.01071 -0.00882 0.00887 -0.00018 0.00024 0.00025 0.00002 -0.00023 0.00004 -0.00005 -0.00004 -0.00009 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -4.3522 -0.5953 -0.0013 4.3928 -229.2366 -216.4668 -199.5218 -1.5359 -0.0534 0.0722 -14.1615 -1.3917 15.5532 -1.5359 -0.0534 0.0722 -673.8845 68.7293 -0.3861 -211.5688 0.7400 0.4595 -163.8583 20.1955 0.0406 -1.2454 -54074.5260 -4860.0036 -886.0922 144.1250 -12.7392 85.1118 0.3289 0.9894 -1.9628 -9726.4927 -8563.6122 -939.7990 8.3214 -1.6802 -10.3345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.9193999999998 AuxInfo=1/0/N:22,20,18,16,14,12,11,13,15,17,19,21,24,25,23,27,26,4,5,6,1,2,3,10,8,9,7/E:(13,14)(16,17)(18,19,20,21,22,23)(25,26)/CRV:13.3,14.3,15.3,24.2,25.2,26.2/rA:52ClClClClClClON2N2N2CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s7s19;s20;s7s8s9;s8s10;s9s10;s1s2s3s25;s4s5s6s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2061947 0.0249000 0.0229054 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= 293 294 294 294 298 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 132991 LenC2= 15770 LenP2D= 45303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 1.16D-03 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 292 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -3660.27920188057 -3658.18308474790 2.096117132666 -3660.55484218767 -2.371757439765 -3660.61165755705 -0.056815369383 -3660.79380671658 -0.182149159536 -3660.84250198456 -0.048695267973 -3660.85975260434 -0.017250619780 -3660.86141657410 -0.001663969761 -3660.86164619794 -0.000229623842 -3660.86166897101 -0.000022773067 -3660.86246191841 -0.000792947398 -3660.86245805794 0.000003860468 -3660.86246632760 -0.000008269666 -3660.86246697703 -0.000000649428 -3660.86246740820 -0.000000431171 -3660.86246743435 -0.000000026151 -3660.86246743446 -0.000000000106 -3660.86246743467 -0.000000000214 -3660.86246743475 -0.000000000075 -3660.86246743 19 3.650420413943e+03 -1.519563618090e+04 4.613397655897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429342 IEndB= 429342 NGot= 939524096 MDV= 939247187 LenX= 939247187 LenY= 939111322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71230041e+00 -2.34217478e-01 -4.98246830e-04 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 17 17 17 17 17 17 8 7 7 7 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 0.015713386 0.000515365 0.022914125 -0.025370326 -0.003357119 -0.000327011 0.015691090 0.000257893 -0.022971963 0.010673622 -0.011997551 -0.023147676 -0.015103400 0.019116573 0.000389409 0.010989765 -0.011830797 0.023134301 0.035618270 0.027309889 0.000293234 0.000879617 0.011840013 0.000031526 0.002011153 -0.012766599 0.000031378 0.009297203 -0.008843495 0.000021126 -0.003954414 0.000454347 -0.001455282 0.000201553 -0.003358675 -0.000674247 0.000353163 0.001729333 0.000696042 0.004190795 0.001036987 0.001653436 -0.002505920 -0.003210353 0.000500782 0.000157005 0.002120506 0.000839704 0.002377253 0.005026591 0.000048156 0.004860395 -0.003960079 -0.000710314 0.006418207 0.006429737 -0.000423645 0.002178029 0.003727772 -0.001286993 -0.035789354 -0.021286531 0.000053887 -0.005527433 -0.002580438 0.000751366 -0.038005457 0.014609082 0.000005994 -0.002368830 0.015843415 -0.000254660 -0.006055962 -0.009703884 0.000136562 0.002741321 -0.021291907 0.000036618 0.016001232 0.015354294 -0.000024859 0.000258117 0.005991367 0.006039241 -0.000028362 0.006056839 -0.006250721 -0.000184520 -0.005526059 0.006507817 0.000941284 -0.006387157 -0.005876771 0.000239136 -0.005804018 0.006085151 -0.000110198 -0.005747675 -0.006092678 -0.000680858 0.005342413 -0.006652325 -0.001246689 0.006568410 0.005676106 -0.000015513 0.005524945 0.005812465 0.000111106 0.005336588 -0.005859823 0.000985043 -0.005454162 0.006459246 0.000085950 -0.006087662 -0.005790607 -0.000318825 -0.005748333 0.005900806 0.000162245 -0.005746059 -0.005989815 -0.000444920 0.005875893 0.005708965 -0.001563711 0.005138708 -0.006403326 -0.000728623 0.003356765 -0.006055955 -0.000807334 0.003165311 0.006106859 0.001438238 -0.005141965 0.006204122 0.001582341 -0.006247941 -0.005035625 0.002546486 -0.006365803 0.002581068 0.002356252 -0.006358678 -0.002776823 -0.001154981 0.004163087 -0.005819992 -0.007819314 -0.002605572 0.000413029 -0.001274313 0.005516388 0.004848593 0.038005457 0.009315934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3660.88749037199 -3660.88751011509 -0.000019743102 -3660.88751027189 -0.000000156795 -3660.88751034861 -0.000000076723 -3660.88751039279 -0.000000044173 -3660.88751040168 -0.000000008890 -3660.88751040197 -0.000000000294 -3660.88751040193 0.000000000036 -3660.88751040 8 3.648711325598e+03 -1.508834315335e+04 4.561059041677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429342 IEndB= 429342 NGot= 939524096 MDV= 939247187 LenX= 939247187 LenY= 939111322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736053 -100.734511 -100.734495 -100.730890 -100.730592 -100.730493 -18.844880 -14.062758 -14.060867 -14.057868 -10.098509 -10.094362 -10.077089 -10.047870 -10.045906 -9.979199 -9.914447 -9.909229 -9.899553 -9.894477 -9.891035 -9.888787 -9.887337 -9.887152 -9.885989 -9.885105 -9.878863 -9.214761 -9.213044 -9.213026 -9.209592 -9.209103 -9.209055 -7.041727 -7.039968 -7.039966 -7.036647 -7.036000 -7.035960 -7.026383 -7.025916 -7.024758 -7.024743 -7.024313 -7.024283 -7.021202 -7.020837 -7.020790 -7.020639 -7.020459 -7.020268 -1.046252 -0.989521 -0.904203 -0.882064 -0.859596 -0.856262 -0.776340 -0.775016 -0.771969 -0.770846 -0.752324 -0.731945 -0.717845 -0.702173 -0.695589 -0.676700 -0.660456 -0.633435 -0.603846 -0.587553 -0.570575 -0.562576 -0.551225 -0.536475 -0.521689 -0.513833 -0.509327 -0.507899 -0.483140 -0.474601 -0.459105 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1.155721 1.166802 1.172026 1.174005 1.175280 1.181570 1.188611 1.214523 1.230075 1.269758 1.310155 1.327169 1.349507 1.403283 1.429264 1.443110 1.493145 1.560880 1.711974 5.837352 5.842231 5.845415 5.846440 5.862719 5.869351 5.873231 5.875378 5.880038 5.880394 5.886122 5.886341 5.886756 5.891149 5.892410 5.895675 5.897435 5.903388 8.562127 8.641043 8.664324 8.694265 8.718869 8.745249 22.347885 22.390648 22.393506 22.469732 22.494160 22.506860 22.512886 22.543766 22.571957 22.596867 22.620776 22.641515 22.656846 22.667511 22.679453 22.687465 22.691196 31.425457 31.495439 31.508588 41.487801 217.435960 217.525227 217.541914 217.572123 217.602738 217.633565 137.016870 137.016929 137.016927 137.016854 137.016935 137.016923 29.115117 22.044167 22.044171 22.044056 15.960926 15.960955 15.955848 15.955320 15.955367 15.958520 15.956821 15.958232 15.958061 15.958069 15.958094 15.958110 15.958934 15.958139 15.958172 15.958244 15.957725 21.398319 21.398480 21.398496 21.398330 21.398513 21.398454 20.477932 20.478230 20.478257 20.477802 20.478173 20.478380 20.498101 20.498740 20.498185 20.498200 20.498806 20.498827 20.498134 20.498186 20.498136 20.498914 20.498726 20.498846 2.340669 2.010492 2.025545 2.164527 2.331409 2.340317 3.131918 3.146312 3.126149 3.147276 1.443994 1.357582 1.410163 1.946410 1.658685 1.785543 1.692539 1.592580 1.802626 1.922393 1.750561 2.284743 1.625390 1.308734 1.344499 1.388008 1.391449 1.543024 1.305384 1.872128 1.254428 1.789598 1.969666 1.141005 2.158324 1.156431 2.187186 1.080398 1.039448 1.352165 1.167854 1.103993 1.200590 1.258430 1.467006 1.781210 1.141399 1.587549 1.639557 1.333908 1.677157 1.130611 2.275120 2.264364 1.291430 2.214197 2.237986 1.279585 2.349134 1.359996 2.276426 1.478276 2.292956 1.081151 2.464578 2.402776 1.196894 2.469303 1.092223 1.169464 2.506853 1.041654 2.357655 1.011015 2.611015 2.176958 1.581735 2.188304 2.133333 2.150045 3.053884 3.039630 2.704427 2.638593 2.653834 2.542360 2.365753 2.436906 1.258871 1.033671 0.988143 1.075024 0.972884 1.401834 1.931148 1.165723 1.149731 2.014185 1.237904 2.020004 1.302985 1.298430 1.252433 0.922003 1.321139 1.754398 1.320365 1.296411 0.892849 1.567901 1.737995 1.235931 1.155577 0.977653 1.085115 1.731155 1.561158 1.110179 1.145099 1.102353 1.140418 1.237922 2.073102 1.455172 1.558580 1.549746 1.250271 1.445129 1.695892 1.512803 1.839280 1.483851 1.214886 1.946327 1.845431 2.259040 1.254915 1.906326 1.148603 1.829785 1.877293 1.879444 1.128032 1.102397 1.325373 1.243186 1.479287 1.496177 2.010599 1.411015 1.416365 1.867335 2.167907 1.822827 2.072533 2.292094 1.498168 2.452783 1.771585 1.703792 2.239249 1.535898 2.245160 2.547541 2.381286 2.131380 1.854604 3.393535 1.572522 2.285786 2.217446 2.535650 2.463352 1.954418 1.851594 2.690367 3.195538 3.462932 2.564077 2.407872 1.632991 2.357217 2.941528 1.271546 2.803698 2.190215 2.815925 2.489746 2.679858 3.117078 2.011476 2.731779 2.375172 2.912059 2.799785 2.813633 2.723706 2.566745 2.929278 2.759609 2.962132 2.675169 3.241602 2.931166 3.130351 3.039069 2.416814 3.015459 3.021219 2.439323 2.910250 2.641027 2.742264 2.671068 3.022781 3.079033 3.031654 2.823256 2.876665 3.048960 3.238369 3.539576 2.930756 3.146581 3.150356 2.399097 3.226034 3.361010 3.464397 3.354930 3.109787 3.106256 2.490889 3.115697 3.092384 3.310701 2.474623 3.512153 2.817346 3.215699 2.605301 2.624896 2.706790 2.965697 2.547290 2.549279 2.938755 2.623018 2.564886 2.581785 2.562759 2.580311 2.799659 2.586270 2.639980 3.458059 2.791835 3.577632 2.873649 2.950508 3.402322 3.990028 3.600736 2.931075 2.851093 5.277477 16.520183 16.523427 16.522005 16.523147 16.542717 16.531833 16.533216 16.512881 16.539883 16.512249 16.574160 16.549041 16.529992 16.554378 16.541473 16.538425 16.548240 16.541993 34.754903 34.790918 34.775014 34.780302 34.798998 34.816357 57.404417 57.403940 57.409723 57.412881 57.382810 57.412578 57.380189 57.414829 57.414213 57.410625 57.404801 57.396419 57.384927 57.378407 57.376301 57.374815 57.371259 80.075565 80.070053 80.068643 105.844998 561.653489 561.751106 561.768974 561.800973 561.836814 561.869146 3.648711325598D+03 PT20282.100S Fri May 5 14:18:02 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74387 1.22396 0.97493 1.01076 1.09613 0.90647 1.79770 1.80109 1.78831 0.22750 0.22718 0.22852 0.86176 0.90556 0.73962 0.80463 0.89697 0.59833 0.74387 1.22396 0.97502 1.01029 1.09771 0.89629 1.78797 1.79571 1.80349 0.22861 0.22762 0.22699 0.73437 0.83736 0.93604 0.58156 0.79031 0.93181 0.74387 1.22396 0.97493 1.01075 1.09618 0.90641 1.79755 1.80126 1.78831 0.22751 0.22715 0.22852 0.85986 0.90776 0.73960 0.80161 0.89927 0.59809 0.74387 1.22396 0.97492 1.01076 1.09578 0.90654 1.79542 1.80344 1.78827 0.22780 0.22690 0.22853 0.83144 0.93643 0.73899 0.78609 0.91939 0.59798 0.74387 1.22396 0.97510 1.01014 1.09936 0.89512 1.80339 1.78019 1.80350 0.22674 0.22944 0.22695 0.93758 0.63361 0.93653 0.90397 0.45971 0.92916 0.74387 1.22396 0.97492 1.01076 1.09582 0.90647 1.79539 1.80335 1.78840 0.22779 0.22690 0.22851 0.83114 0.93537 0.74068 0.78506 0.91705 0.60032 1.13229 0.85935 0.95172 0.86649 0.98224 1.21141 1.26060 0.12281 0.34811 0.42764 1.15974 0.83020 0.89748 0.72545 0.92696 1.16043 0.85724 -0.14310 0.24917 0.26178 1.15971 0.83023 0.89428 0.71857 1.07798 1.01088 0.87054 0.12812 0.03505 0.29345 1.15972 0.83022 0.89473 0.72152 1.12768 0.96174 0.86356 0.17991 -0.11931 0.25715 1.17426 0.81419 0.72483 0.60483 0.86525 0.88582 0.92280 0.04821 0.14262 0.21724 1.17427 0.81419 0.72488 0.60350 0.86599 0.88459 0.92134 0.04566 0.14749 0.20592 1.17426 0.81419 0.72482 0.60498 0.86604 0.88485 0.92298 0.04770 0.14189 0.21363 1.17427 0.81419 0.72504 0.60386 0.86569 0.88581 0.92173 0.04884 0.14294 0.21376 1.17426 0.81420 0.72483 0.60708 0.86287 0.88564 0.92536 0.04271 0.13919 0.21352 1.17427 0.81420 0.72548 0.60191 0.86731 0.88429 0.92141 0.04415 0.14278 0.20650 1.17425 0.81422 0.72428 0.60796 0.86357 0.88606 0.92733 0.05574 0.13330 0.19885 1.17428 0.81421 0.72641 0.59661 0.86686 0.88373 0.92078 0.03935 0.13877 0.19799 1.17423 0.81416 0.72405 0.61433 0.85367 0.89314 0.93946 0.04847 0.13179 0.21971 1.17426 0.81426 0.72624 0.58891 0.86339 0.88791 0.92356 0.04510 0.14126 0.20727 1.17432 0.81412 0.74885 0.60037 0.78518 0.85283 0.98624 0.02260 0.08589 0.23309 1.17422 0.81433 0.72688 0.66885 0.89013 0.90933 0.92273 0.16166 0.20094 0.23180 1.17431 0.81416 0.78914 0.23431 0.85461 0.89446 0.80231 0.01761 0.24050 0.16174 1.17435 0.81407 0.78305 0.22383 0.90177 0.89761 0.77547 -0.08102 0.02301 0.21066 1.17435 0.81408 0.78380 0.21597 0.88892 0.91395 0.77351 0.18099 -0.28768 0.20307 1.17459 0.81364 0.68834 1.20104 0.79333 0.89956 0.79286 0.20523 0.21506 0.16326 1.17459 0.81365 0.68809 1.20301 0.86378 0.83070 0.79167 0.21762 0.20398 0.16069 0.51927 0.27997 0.51916 0.28206 0.51931 0.28442 0.51935 0.28525 0.51912 0.28149 0.51921 0.27962 0.51933 0.28093 0.51911 0.28631 0.51888 0.27890 0.51890 0.27732 0.51904 0.28786 0.51922 0.28395 0.51851 0.27915 0.51849 0.27989 0.51903 0.28742 0.51892 0.28993 0.51619 0.26238 0.51635 0.26157 0.51950 0.27906 0.51946 0.28010 0.51664 0.25415 0.51672 0.25420 0.51560 0.27229 0.51628 0.26581 0.51568 0.27249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl Cl Cl Cl Cl Cl O N N N 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 0.166699 0.171022 0.167397 0.163468 0.181677 0.164232 -0.162658 0.074655 -0.018810 0.123090 -0.400051 -0.387834 -0.395334 -0.396142 -0.389644 -0.382287 -0.385573 -0.358987 -0.413006 -0.372147 -0.303489 -0.700868 0.016849 0.277196 0.339034 -0.946928 -0.947769 0.200760 0.198781 0.196269 0.195400 0.199393 0.201169 0.199742 0.194572 0.202215 0.203782 0.193097 0.196833 0.202344 0.201621 0.193553 0.191151 0.221434 0.222074 0.201436 0.200442 0.229207 0.229081 0.212108 0.217918 0.211828 0.00000 -100.73049 -18.84488 -14.06276 -14.06087 -14.05787 -10.09851 -10.09436 -10.07709 -10.04787 -10.04591 -9.97920 -9.91445 -9.90923 -9.89955 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-0.12598 -0.10085 -0.09654 -0.05978 -0.04902 -0.04779 -0.02347 0.01776 0.03682 0.06353 0.07402 0.08141 0.08572 0.09045 0.09779 0.10005 0.10811 0.11270 0.12398 0.12470 0.12937 0.13562 0.13635 0.14079 0.14334 0.14749 0.15319 0.15497 0.15803 0.16092 0.17270 0.17421 0.17459 0.17864 0.17866 0.18212 0.18416 0.19013 0.19092 0.19640 0.19662 0.19893 0.20103 0.21089 0.21511 0.22019 0.22877 0.23330 0.23641 0.24361 0.24511 0.25214 0.26185 0.26582 0.26670 0.27233 0.27623 0.27918 0.28237 0.28952 0.29561 0.29615 0.29984 0.30093 0.30640 0.30768 0.30932 0.31499 0.31790 0.32196 0.33225 0.33890 0.34303 0.34748 0.35393 0.35650 0.36147 0.37249 0.37601 0.38003 0.38254 0.40669 0.40853 0.41705 0.42456 0.42571 0.43078 0.43158 0.44538 0.44869 0.45631 0.46130 0.47088 0.48653 0.48768 0.49433 0.49631 0.50355 0.50617 0.51865 0.53196 0.53339 0.53716 0.54559 0.54954 0.55740 0.55843 0.56244 0.56869 0.59163 0.60033 0.60299 0.61270 0.61990 0.63206 0.64602 0.65707 0.66464 0.67134 0.68292 0.69356 0.70050 0.72179 0.72425 0.73073 0.74010 0.74497 0.75814 0.76098 0.77188 0.78664 0.80047 0.80202 0.80514 0.81786 0.82645 0.84502 0.87277 0.88692 0.89362 0.91494 0.92604 0.92851 0.93943 0.94806 0.95575 0.96106 0.96702 0.97617 0.98644 0.98884 0.99157 0.99867 1.00179 1.01803 1.02006 1.02899 1.05437 1.05771 1.08297 1.08712 1.08928 1.09418 1.10291 1.10688 1.13319 1.13396 1.13776 1.15572 1.16680 1.17203 1.17400 1.17528 1.18157 1.18861 1.21452 1.23007 1.26976 1.31016 1.32717 1.34951 1.40328 1.42926 1.44311 1.49315 1.56088 1.71197 5.83735 5.84223 5.84541 5.84644 5.86272 5.86935 5.87323 5.87538 5.88004 5.88039 5.88612 5.88634 5.88676 5.89115 5.89241 5.89568 5.89744 5.90339 8.56213 8.64104 8.66432 8.69426 8.71887 8.74525 22.34789 22.39065 22.39351 22.46973 22.49416 22.50686 22.51289 22.54377 22.57196 22.59687 22.62078 22.64152 22.65685 22.66751 22.67945 22.68746 22.69120 31.42546 31.49544 31.50859 41.48780 217.43596 217.52523 217.54191 217.57212 217.60274 217.63356 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73605 -100.73451 -100.73449 -100.73089 -100.73059 -100.73049 -18.84488 -14.06276 -14.06087 -14.05787 -10.09851 -10.09436 -10.07709 -10.04787 -10.04591 -9.97920 -9.91445 -9.90923 -9.89955 -9.89448 -9.89103 -9.88879 -9.88734 -9.88715 -9.88599 -9.88511 -9.87886 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0.92730 0.88449 0.52092 0.91992 0.74388 1.22395 0.97503 1.01093 1.09803 0.90978 1.79321 1.80251 1.79060 0.22820 0.22711 0.22841 0.80052 0.92294 0.76745 0.75720 0.91449 0.67797 1.13238 0.85927 0.95657 0.87965 0.97970 1.19307 1.25045 0.14151 0.35606 0.43116 1.15978 0.83020 0.89674 0.74037 0.92437 1.14382 0.85535 -0.11907 0.24850 0.26975 1.15973 0.83026 0.89043 0.73595 1.05248 1.01491 0.87174 0.10647 0.07609 0.30055 1.15976 0.83021 0.89440 0.73581 1.13561 0.93482 0.85919 0.22151 -0.13056 0.26679 1.17431 0.81421 0.72340 0.61990 0.85829 0.87800 0.91522 0.04897 0.14230 0.21035 1.17431 0.81421 0.72344 0.61944 0.85915 0.87752 0.91455 0.05003 0.14277 0.21020 1.17431 0.81421 0.72319 0.62103 0.85876 0.87771 0.91554 0.05023 0.14170 0.20938 1.17431 0.81421 0.72354 0.61893 0.85887 0.87762 0.91448 0.04897 0.14312 0.20770 1.17431 0.81421 0.72344 0.62219 0.85498 0.87895 0.91846 0.04546 0.13920 0.21076 1.17431 0.81422 0.72382 0.61808 0.85953 0.87741 0.91411 0.04662 0.14347 0.20167 1.17430 0.81424 0.72239 0.62502 0.85414 0.87966 0.92015 0.05725 0.13712 0.19626 1.17432 0.81423 0.72486 0.61198 0.85847 0.87680 0.91385 0.04027 0.13887 0.19965 1.17426 0.81420 0.72389 0.62525 0.84796 0.88719 0.93827 0.04456 0.12495 0.21314 1.17431 0.81428 0.72446 0.60717 0.85278 0.87944 0.91640 0.04666 0.14317 0.19811 1.17448 0.81406 0.75237 0.63617 0.75698 0.82545 0.98280 0.03537 0.08870 0.23569 1.17426 0.81436 0.72497 0.68423 0.88225 0.90046 0.91584 0.16593 0.20080 0.23312 1.17438 0.81420 0.78951 0.25003 0.84689 0.88478 0.79243 0.00667 0.24255 0.16965 1.17443 0.81413 0.78185 0.26703 0.88676 0.88261 0.76667 -0.03865 0.00985 0.21419 1.17442 0.81415 0.78246 0.25731 0.87568 0.89649 0.76746 0.17141 -0.24671 0.20733 1.17479 0.81364 0.69511 1.16153 0.77082 0.86672 0.76077 0.18971 0.17158 0.16995 1.17478 0.81366 0.69495 1.16301 0.83046 0.81093 0.75875 0.18334 0.17699 0.17040 0.51381 0.29112 0.51381 0.29123 0.51385 0.29230 0.51384 0.29239 0.51374 0.29083 0.51373 0.29106 0.51377 0.29375 0.51377 0.29373 0.51359 0.28770 0.51359 0.28790 0.51366 0.29663 0.51366 0.29666 0.51328 0.28824 0.51326 0.28858 0.51354 0.29857 0.51354 0.29857 0.51132 0.26700 0.51138 0.26659 0.51419 0.29095 0.51418 0.29097 0.51230 0.24759 0.51221 0.24763 0.51094 0.27933 0.51139 0.27315 0.51094 0.27932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl Cl Cl Cl Cl Cl O N N N 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 0.124936 0.136192 0.127174 0.114736 0.152145 0.127777 -0.179828 0.050200 -0.038622 0.092434 -0.384953 -0.385623 -0.386056 -0.381748 -0.381972 -0.373248 -0.380521 -0.353291 -0.393665 -0.356790 -0.302069 -0.696225 0.028915 0.241109 0.299994 -0.774616 -0.777270 0.195068 0.194955 0.193856 0.193765 0.195426 0.195215 0.192481 0.192501 0.198714 0.198515 0.189707 0.189680 0.198474 0.198153 0.187890 0.187887 0.221681 0.222028 0.194863 0.194845 0.240103 0.240150 0.209726 0.215460 0.209741 0.00000 -2.05803793e+00 -2.83292292e-01 4.79006406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2310 -0.7201 0.1218 5.2817 -234.0244 -216.2274 -200.1318 -1.4932 0.7988 0.0936 -17.2299 0.5671 16.6627 -1.4932 0.7988 0.0936 -763.9959 40.7433 11.9796 -231.6352 -5.1043 11.7867 -178.3494 10.3251 5.6976 0.5412 -56088.0170 -4994.3825 -934.0286 103.1977 150.6549 108.3405 3.0764 77.3831 -6.8563 -10109.8838 -8900.7834 -974.7204 0.8672 36.8495 -6.3144 0 -3660.8875104 6.048E-9 5.44E-6 -12.80999,0.4216509,12.3883391,-1.1101209,0.5938876,0.0696033 C01 [X(C17H25Cl6N3O1)] -2.0580379 -0.2832923 0.0479006 @ 0.000011216 -0.000000514 0.000005805 -0.000008174 -0.000004336 0.000007381 0.000000197 0.000009075 0.000004697 0.000007284 -0.000007402 -0.000006386 -0.000006871 0.000004315 -0.000000526 0.000011579 -0.000000814 0.000005147 -0.000014133 -0.000001510 -0.000026209 0.000009389 0.000012973 0.000001251 -0.000003681 -0.000008954 -0.000006827 0.000004368 0.000007978 0.000009307 -0.000003674 -0.000001996 -0.000001473 0.000001513 -0.000001220 0.000000877 0.000007151 0.000003002 0.000000141 0.000002661 -0.000003535 0.000000133 -0.000003092 -0.000004433 -0.000001758 -0.000003693 0.000000534 0.000003760 0.000002030 0.000007612 -0.000002035 -0.000001901 -0.000003983 -0.000000122 0.000002441 0.000005009 -0.000001944 0.000000275 0.000003418 0.000003505 -0.000004687 0.000007795 0.000016673 -0.000003017 -0.000004983 0.000002610 0.000016127 -0.000003867 0.000011443 -0.000007337 0.000001111 -0.000012687 -0.000008627 0.000006204 -0.000001295 -0.000002514 -0.000002152 -0.000002576 -0.000018268 0.000010914 -0.000013031 0.000000658 0.000000394 -0.000000850 -0.000000825 -0.000002071 -0.000000574 0.000002126 0.000003453 0.000000202 -0.000001651 -0.000001605 0.000001811 0.000001532 0.000002004 0.000001902 -0.000001578 -0.000003071 0.000000791 -0.000000559 -0.000000869 -0.000001491 -0.000000753 -0.000002284 -0.000001527 0.000000903 0.000002416 -0.000000663 -0.000001421 -0.000001053 -0.000001362 0.000000615 0.000001486 0.000001264 0.000000591 -0.000004149 0.000001177 0.000000407 -0.000000592 0.000003375 -0.000000381 -0.000002024 0.000000048 -0.000001281 -0.000000286 -0.000000345 0.000000956 -0.000002488 -0.000000296 0.000003445 -0.000003625 0.000000756 -0.000000964 -0.000004084 -0.000000599 0.000001024 -0.000002279 0.000003563 0.000000053 -0.000004620 0.000002000 0.000004707 0.000000132 -0.000002333 0.000000298 0.000001232 -0.000004501 0.000002051 -0.000002416 -0.000000245 0.000002837 -0.000002325 0.000001426 0.000000647 -0.000001518 0.000000610 474.9193999999998 AuxInfo=1/0/N:22,20,18,16,14,12,11,13,15,17,19,21,24,25,23,27,26,4,5,6,1,2,3,10,8,9,7/E:(13,14)(16,17)(18,19,20,21,22,23)(25,26)/CRV:13.3,14.3,15.3,24.2,25.2,26.2/rA:52ClClClClClClON2N2N2CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s7s19;s20;s7s8s9;s8s10;s9s10;s1s2s3s25;s4s5s6s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000035586 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H25Cl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 474.9193999999998 0 1 AuxInfo=1/0/N:22,20,18,16,14,12,11,13,15,17,19,21,24,25,23,27,26,4,5,6,1,2,3,10,8,9,7/E:(13,14)(16,17)(18,19,20,21,22,23)(25,26)/CRV:13.3,14.3,15.3,24.2,25.2,26.2/rA:52ClClClClClClON2N2N2CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s7s19;s20;s7s8s9;s8s10;s9s10;s1s2s3s25;s4s5s6s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25158.inp" -scrdir="/scratch/" chk=000035586-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035586 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 35 35 35 35 35 35 16 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 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 3 3 3 3 3 0 2 2 2 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 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| 0.000028 0.000006 0.034822 0.011218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675867e-09 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3217.6853545067 368 820 368 129 129 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H25Cl6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474.9193999999998 AuxInfo=1/0/N:22,20,18,16,14,12,11,13,15,17,19,21,24,25,23,27,26,4,5,6,1,2,3,10,8,9,7/E:(13,14)(16,17)(18,19,20,21,22,23)(25,26)/CRV:13.3,14.3,15.3,24.2,25.2,26.2/rA:52ClClClClClClON2N2N2CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14;s15;s16;s17;s18;s7s19;s20;s7s8s9;s8s10;s9s10;s1s2s3s25;s4s5s6s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2061947 0.0249000 0.0229054 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= 27966 NPrTT= 132991 LenC2= 15770 LenP2D= 45303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 1.16D-03 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 292 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -3660.32010217706 -3658.10096275069 2.219139426374 -3660.59613557758 -2.495172826895 -3660.53566612361 0.060469453971 -3660.80792969058 -0.272263566962 -3660.87274851858 -0.064818828002 -3660.88484619142 -0.012097672841 -3660.88664922846 -0.001803037039 -3660.88690121619 -0.000251987735 -3660.88692383928 -0.000022623090 -3660.88693015467 -0.000006315387 -3660.88750866646 -0.000578511792 -3660.88750624636 0.000002420096 -3660.88750972102 -0.000003474656 -3660.88750973845 -0.000000017424 -3660.88750993566 -0.000000197218 -3660.88750995298 -0.000000017318 -3660.88750995371 -0.000000000729 -3660.88750995393 -0.000000000215 -3660.88750995398 -0.000000000055 -3660.88750995 20 3.648711315902e+03 -1.508834331306e+04 4.561059132697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2330519558. IVT= 430682 IEndB= 430682 NGot= 4160749568 MDV= 1855351531 LenX= 1855351531 LenY= 1855215666 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= 67896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2330104690. 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= 67896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.08D-14 1.00D-09 XBig12= 4.58D+02 7.87D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.08D-14 1.00D-09 XBig12= 3.32D+02 3.83D+00. 156 vectors produced by pass 2 Test12= 3.08D-14 1.00D-09 XBig12= 2.58D+00 2.58D-01. 154 vectors produced by pass 3 Test12= 3.08D-14 1.00D-09 XBig12= 6.44D-03 6.20D-03. 89 vectors produced by pass 4 Test12= 3.08D-14 1.00D-09 XBig12= 5.54D-06 2.06D-04. 27 vectors produced by pass 5 Test12= 3.08D-14 1.00D-09 XBig12= 1.29D-09 2.82D-06. 3 vectors produced by pass 6 Test12= 3.08D-14 1.00D-09 XBig12= 1.67D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 3.08D-14 1.00D-09 XBig12= 2.71D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 743 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.686 -0.908 255.167 0.471 0.203 209.809 530.190 19.595 447.634 1.559 0.829 406.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4974.300S Fri May 5 14:28:32 2017 -100.73605 -100.73451 -100.73449 -100.73089 -100.73059 -100.73049 -18.84488 -14.06276 -14.06087 -14.05787 -10.09851 -10.09436 -10.07709 -10.04787 -10.04591 -9.97920 -9.91445 -9.90923 -9.89955 -9.89448 -9.89103 -9.88879 -9.88734 -9.88715 -9.88599 -9.88511 -9.87886 -9.21476 -9.21304 -9.21303 -9.20959 -9.20910 -9.20906 -7.04173 -7.03997 -7.03997 -7.03665 -7.03600 -7.03596 -7.02638 -7.02592 -7.02476 -7.02474 -7.02431 -7.02428 -7.02120 -7.02084 -7.02079 -7.02064 -7.02046 -7.02027 -1.04625 -0.98952 -0.90420 -0.88206 -0.85960 -0.85626 -0.77634 -0.77502 -0.77197 -0.77085 -0.75232 -0.73194 -0.71784 -0.70217 -0.69559 -0.67670 -0.66046 -0.63343 -0.60385 -0.58755 -0.57058 -0.56258 -0.55122 -0.53647 -0.52169 -0.51383 -0.50933 -0.50790 -0.48314 -0.47460 -0.45910 -0.45477 -0.44623 -0.43591 -0.43053 -0.42684 -0.42406 -0.41677 -0.40102 -0.39992 -0.38198 -0.38072 -0.37568 -0.36597 -0.36375 -0.35831 -0.34803 -0.34482 -0.34298 -0.33663 -0.32955 -0.32570 -0.31476 -0.31455 -0.31394 -0.31005 -0.30900 -0.30632 -0.30423 -0.29858 -0.29784 -0.29428 -0.29318 -0.29310 -0.28897 -0.28708 -0.28551 -0.28423 -0.28274 -0.27769 -0.27626 -0.27560 -0.27412 -0.27183 -0.27102 -0.25749 -0.25649 -0.25268 -0.14157 -0.12598 -0.10085 -0.09654 -0.05978 -0.04902 -0.04779 -0.02347 0.01776 0.03682 0.06353 0.07402 0.08141 0.08572 0.09045 0.09779 0.10004 0.10811 0.11270 0.12398 0.12470 0.12937 0.13562 0.13635 0.14079 0.14334 0.14749 0.15319 0.15497 0.15803 0.16092 0.17270 0.17421 0.17459 0.17864 0.17866 0.18212 0.18416 0.19013 0.19092 0.19640 0.19662 0.19893 0.20103 0.21089 0.21511 0.22019 0.22877 0.23330 0.23641 0.24361 0.24511 0.25214 0.26185 0.26582 0.26670 0.27233 0.27623 0.27918 0.28237 0.28952 0.29561 0.29615 0.29984 0.30093 0.30640 0.30768 0.30932 0.31499 0.31790 0.32196 0.33225 0.33890 0.34303 0.34748 0.35393 0.35650 0.36147 0.37249 0.37601 0.38003 0.38254 0.40669 0.40853 0.41705 0.42456 0.42571 0.43078 0.43159 0.44538 0.44869 0.45631 0.46130 0.47088 0.48653 0.48768 0.49433 0.49631 0.50355 0.50617 0.51865 0.53196 0.53339 0.53716 0.54559 0.54954 0.55740 0.55843 0.56244 0.56869 0.59163 0.60033 0.60299 0.61270 0.61990 0.63206 0.64602 0.65707 0.66464 0.67134 0.68292 0.69356 0.70050 0.72179 0.72425 0.73073 0.74010 0.74497 0.75814 0.76098 0.77188 0.78664 0.80047 0.80202 0.80514 0.81786 0.82645 0.84502 0.87277 0.88692 0.89362 0.91494 0.92604 0.92851 0.93943 0.94806 0.95575 0.96106 0.96702 0.97617 0.98644 0.98884 0.99157 0.99867 1.00179 1.01803 1.02006 1.02899 1.05437 1.05771 1.08297 1.08712 1.08928 1.09418 1.10291 1.10688 1.13319 1.13396 1.13776 1.15572 1.16680 1.17203 1.17400 1.17528 1.18157 1.18861 1.21452 1.23007 1.26976 1.31015 1.32717 1.34951 1.40328 1.42926 1.44311 1.49315 1.56088 1.71197 5.83735 5.84223 5.84541 5.84644 5.86272 5.86935 5.87323 5.87538 5.88004 5.88040 5.88612 5.88634 5.88676 5.89115 5.89241 5.89567 5.89744 5.90339 8.56213 8.64104 8.66432 8.69426 8.71887 8.74525 22.34788 22.39065 22.39351 22.46973 22.49416 22.50686 22.51289 22.54377 22.57196 22.59687 22.62078 22.64152 22.65685 22.66751 22.67945 22.68746 22.69120 31.42546 31.49544 31.50859 41.48780 217.43596 217.52523 217.54191 217.57212 217.60274 217.63356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl Cl Cl Cl Cl Cl O N N N 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 0.124936 0.136191 0.127174 0.114737 0.152146 0.127778 -0.179828 0.050203 -0.038619 0.092439 -0.384952 -0.385622 -0.386055 -0.381747 -0.381972 -0.373247 -0.380520 -0.353291 -0.393664 -0.356789 -0.302069 -0.696225 0.028915 0.241101 0.299989 -0.774615 -0.777272 0.195068 0.194955 0.193855 0.193765 0.195426 0.195215 0.192480 0.192501 0.198714 0.198515 0.189705 0.189681 0.198473 0.198153 0.187890 0.187886 0.221681 0.222029 0.194863 0.194845 0.240104 0.240150 0.209726 0.215460 0.209741 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 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C C C C C C C C C 0.124936 0.136191 0.127174 0.114737 0.152146 0.127778 -0.179828 0.050203 -0.038619 0.092439 0.005071 0.001998 0.004585 0.003233 0.015257 0.006139 0.016106 0.022485 0.050045 0.032919 0.178184 -0.061298 0.028915 0.241101 0.299989 -0.774615 -0.777272 0.00000 -2.05785856e+00 2.85443671e-01 -4.19817526e-02 3.67686257e+02 -9.07626316e-01 2.55167478e+02 4.71149834e-01 2.03335585e-01 2.09809054e+02 -10.3677 -0.0032 -0.0030 -0.0028 1.5343 3.7175 6.2998 12.2580 13.6269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1855 12.2321 13.3588 15.5711 29.6068 36.0576 50.6796 54.0055 65.9777 69.7763 72.2487 81.8818 91.5109 94.2791 105.1850 106.9487 126.4975 128.7773 136.7553 145.1882 155.4724 156.5432 161.5015 178.9116 199.2239 205.4171 207.4176 219.7799 224.3452 229.0851 247.7873 252.1116 277.8383 280.2556 310.7482 315.7454 326.8767 364.8135 378.2973 401.6535 404.6022 432.4207 485.8971 490.1100 551.6721 607.6620 617.5995 648.8713 656.7086 722.5322 724.2127 729.5091 737.3144 741.8947 746.2915 762.2973 769.0340 777.0244 784.8975 794.2677 836.2673 838.7847 878.8782 887.2187 887.3264 900.3090 940.9207 980.4747 990.0619 991.1902 1005.9134 1017.3575 1027.9848 1031.0470 1041.8674 1054.3885 1070.8524 1078.0277 1080.5975 1082.0185 1100.0113 1125.2460 1147.1097 1182.5917 1183.6552 1203.2284 1206.1174 1228.5711 1235.8868 1253.7179 1262.5944 1274.0139 1280.6153 1283.1753 1284.8131 1291.3031 1292.0494 1294.3400 1300.8109 1302.4760 1305.7556 1313.7613 1333.0737 1347.2773 1354.6906 1356.1886 1358.8861 1361.7255 1387.8193 1420.8309 1433.9128 1459.7069 1461.2401 1461.5497 1464.4088 1465.1223 1467.8426 1471.0410 1475.2588 1475.7604 1479.5264 1483.1827 1486.5168 1489.6301 1491.1564 2950.3679 2950.5977 2952.3657 2953.4852 2956.4468 2958.6195 2963.0121 2967.9065 2969.6410 2971.7485 2983.5761 2987.0465 2992.0134 2997.9048 2998.2148 3006.0497 3012.4255 3016.2075 3026.9948 3036.6726 3044.0032 3056.8613 3068.2691 3070.7550 3090.5617 31.9769 6.5732 5.6436 22.0211 4.9581 5.3938 1.9662 3.0668 4.6928 1.7306 10.7850 4.7666 3.2336 2.2473 6.2303 3.4899 2.4471 2.2656 4.9990 2.2551 11.2720 2.1609 2.1256 32.2890 11.1155 5.9740 6.1029 13.1848 1.1368 14.3047 6.2876 22.6340 5.8233 22.6694 20.2351 5.2867 7.3155 8.0876 16.0218 7.0675 4.4325 4.3340 3.3360 3.1276 6.6348 13.4723 10.1757 13.0356 12.8851 1.0586 1.0667 1.0807 12.1037 1.1038 11.4243 1.1377 11.2367 12.0846 12.2688 1.1755 1.2301 10.8591 10.2281 1.9060 1.2290 13.5734 1.2114 5.1602 4.7870 1.1591 10.4793 4.1756 6.2621 1.0719 4.7722 3.1848 2.7264 2.4848 2.1200 2.1842 2.6402 3.2279 1.3865 1.8486 9.7392 1.5465 1.2902 1.3965 1.3012 1.3021 1.3043 1.1971 1.0324 2.5884 1.0802 1.8256 1.0964 1.1078 1.1007 1.1143 11.8469 1.3996 1.4634 1.5656 1.6816 1.6672 1.6576 1.6825 1.2172 4.3438 11.2729 1.2317 1.0740 1.1091 1.0701 1.0985 1.0738 1.1165 1.1709 1.0427 1.3071 1.4637 1.2460 1.1372 1.1561 1.0586 1.0586 1.0590 1.0592 1.0592 1.0593 1.0591 1.0587 1.0584 1.0367 1.0962 1.0973 1.0988 1.0600 1.1005 1.1026 1.0565 1.1042 1.1049 1.1049 1.1045 1.1042 1.1007 1.0993 1.1089 0.0020 0.0006 0.0006 0.0031 0.0026 0.0041 0.0030 0.0053 0.0120 0.0050 0.0332 0.0188 0.0160 0.0118 0.0406 0.0235 0.0231 0.0221 0.0551 0.0280 0.1605 0.0312 0.0327 0.6089 0.2599 0.1485 0.1547 0.3752 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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 -0.48 0.02 -0.30 0.00 -0.01 0.51 0.47 -0.01 -0.30 0.00 -0.02 0.04 0.00 0.00 0.02 0.00 0.01 0.04 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.04 0.01 0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.08 -0.10 0.02 0.01 -0.12 -0.06 0.01 -0.10 0.02 0.01 0.07 0.08 0.00 0.12 0.02 0.02 0.04 0.07 -0.01 0.03 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