Gaussian 09 GINC-KIMIK2028 CBGUSER 000229325 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.7667999999997 0 1 AuxInfo=1/0/N:20,21,12,13,26,25,22,18,17,24,15,19,6,5,16,14,23,9,8,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49ClSNNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s2s7;s2s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s1s16;s19s23;s18;s22s25;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12529.inp" -scrdir="/scratch/" chk=000229325.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 25 25 26 23 10 11 5 7 8 6 12 13 6 27 28 29 30 9 10 11 16 14 18 15 19 20 31 32 21 33 34 17 22 17 35 23 36 37 25 38 24 39 40 41 42 43 44 45 26 46 24 47 26 48 49 1.7273 1.7524 1.7511 1.4999 1.4467 1.4421 1.4962 1.4998 1.5016 1.5453 1.1138 1.1117 1.1101 1.1124 1.4465 1.3802 1.4071 1.4087 1.4206 1.4304 1.42 1.395 1.5293 1.1139 1.1114 1.5295 1.1131 1.1115 1.433 1.4309 1.3702 1.0916 1.3936 1.0905 1.089 1.3732 1.0921 1.398 1.0923 1.0963 1.0985 1.0944 1.0946 1.0959 1.0987 1.3727 1.089 1.3975 1.089 1.4238 1.0889 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 6 6 12 3 3 3 6 6 27 4 4 4 5 5 29 3 3 9 3 3 11 7 7 14 2 2 7 2 2 8 4 4 4 20 20 31 4 4 4 21 21 33 9 9 17 10 10 17 8 8 23 14 14 15 9 9 25 11 11 24 12 12 12 40 40 41 13 13 13 43 43 44 14 14 26 1 1 16 19 19 23 18 18 26 22 22 25 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 7 8 8 12 13 13 6 27 28 27 28 28 5 29 30 29 30 30 9 10 10 11 16 16 14 18 18 7 15 15 8 19 19 20 31 32 31 32 32 21 33 34 33 34 34 17 22 22 17 35 35 23 36 36 15 37 37 25 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 46 16 24 24 23 47 47 26 48 48 25 49 49 101.4242 114.4083 113.9825 117.5294 112.1289 111.0849 111.7165 113.4633 108.7107 108.0226 109.4305 110.6131 106.3349 106.2715 113.5724 111.1778 110.7787 109.4966 105.5653 117.5332 123.165 119.2567 123.5105 117.3809 119.0665 118.4035 122.892 118.6891 121.4989 116.4829 122.016 120.0919 118.4088 121.4599 110.0259 107.9421 112.7907 109.075 110.2474 106.6194 109.924 108.3328 112.7774 108.9797 110.1578 106.5368 120.0867 119.3179 120.5864 119.5599 119.4428 120.9957 118.4703 120.5116 121.0104 120.5138 118.6352 120.843 120.7811 118.7766 120.4289 119.6959 120.5641 119.7389 112.1093 110.8583 111.05 106.8252 107.8458 107.9491 111.0395 112.0311 110.8626 107.9234 107.9687 106.8176 120.5658 118.5853 120.8481 118.547 118.6886 122.7642 118.5268 120.7267 120.7458 120.3806 120.7723 118.8458 120.1952 120.937 118.8657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 11 10 10 7 7 7 8 8 8 5 5 8 8 5 5 7 7 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 3 3 3 27 27 27 28 28 28 3 3 10 10 3 3 9 9 3 3 16 16 3 3 11 11 7 7 18 18 7 7 14 14 2 2 7 7 2 2 8 8 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 22 22 9 9 17 17 10 10 35 35 8 8 36 36 9 9 38 38 11 11 39 39 14 14 46 46 1 1 16 16 18 18 48 48 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 10 10 11 11 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 26 7 15 8 19 6 27 28 6 27 28 9 10 9 10 11 16 11 16 5 29 30 5 29 30 20 31 32 20 31 32 21 33 34 21 33 34 4 29 30 4 29 30 4 29 30 14 18 14 18 2 15 2 15 2 19 2 19 23 36 23 36 17 22 17 22 25 38 25 38 17 35 17 35 24 39 24 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 15 37 15 37 26 46 26 46 14 37 14 37 1 24 1 24 26 48 26 48 23 47 23 47 25 49 25 49 19 47 19 47 22 49 22 49 26.0607 -154.4683 -28.5538 153.6947 -72.7257 49.2725 164.2625 66.51 -171.4918 -56.5018 -74.0179 108.4463 148.2619 -29.2738 -111.8433 70.5453 26.0503 -151.5611 -136.7851 101.1715 -17.7109 97.4199 -24.6235 -143.5059 71.7725 -169.3042 -51.7788 -162.7779 -43.8547 73.6708 -159.4456 -40.4632 77.2047 74.5302 -166.4874 -48.8195 -179.1732 -55.371 60.6565 59.23 -176.9678 -60.9402 -57.5984 66.2039 -177.7686 177.7741 -3.6758 -4.5903 173.9598 -0.0681 -179.5097 -177.5634 2.995 5.8535 -176.4651 -176.5731 1.1083 177.6887 -1.317 -0.0328 -179.0385 2.7598 -178.3206 -175.8523 3.0673 178.9753 -2.3513 -2.4786 176.1948 -178.8741 0.6728 0.5939 -179.8592 176.1702 -3.4504 -1.5491 178.8303 -67.7068 51.5765 171.5772 174.0663 -66.6503 53.3503 57.3154 176.5988 -63.4006 170.4813 -68.7647 50.46 51.8965 172.6505 -68.1248 -64.6478 56.1062 175.3309 0.7811 179.7592 -178.1245 0.8536 -1.5691 178.7371 177.3449 -2.3489 -2.5027 178.542 177.9577 -0.9976 179.5501 -0.608 -1.4494 178.3925 0.3265 179.9078 -178.3249 1.2564 0.891 -179.4122 -179.4852 0.2116 -0.6092 179.9313 179.0776 -0.3819 -179.9779 0.3254 0.1803 -179.5164 1.2476 -179.2818 -178.3417 1.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 110359 LenC2= 18945 LenP2D= 57541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.12D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00229 0.00342 0.00373 0.00386 0.00416 0.00534 0.00908 0.01559 0.01632 0.01659 0.01699 0.01706 0.01740 0.01805 0.01809 0.01907 0.01934 0.01947 0.02012 0.02059 0.02068 0.02081 0.02103 0.02116 0.02128 0.02134 0.02140 0.02157 0.02166 0.02197 0.02266 0.02321 0.03510 0.04097 0.04295 0.04484 0.04615 0.05383 0.05385 0.05446 0.05458 0.05487 0.05505 0.05604 0.05616 0.08911 0.09269 0.09374 0.09424 0.12602 0.12854 0.12960 0.13170 0.14821 0.15845 0.15926 0.15987 0.15994 0.15995 0.15996 0.15999 0.16004 0.16012 0.16021 0.16035 0.16049 0.16093 0.16141 0.18692 0.19730 0.19942 0.21287 0.21998 0.22165 0.22344 0.22407 0.22473 0.22686 0.22941 0.23179 0.23966 0.24272 0.24448 0.24702 0.24970 0.25019 0.25454 0.26095 0.27544 0.28012 0.29258 0.29517 0.29646 0.31196 0.32083 0.32188 0.32263 0.32301 0.32375 0.32385 0.32471 0.32543 0.32652 0.32920 0.33564 0.33837 0.33881 0.34129 0.34215 0.34294 0.34545 0.34594 0.34634 0.34757 0.34821 0.34902 0.34926 0.34932 0.34939 0.34979 0.36771 0.37046 0.37803 0.38191 0.38876 0.39524 0.40142 0.40552 0.41433 0.41661 0.42731 0.43136 0.44420 0.45824 0.46185 0.46802 0.47940 0.48452 0.49744 0.52538 RFO step: Lambda=-1.24354115D-08. 1 2 0.00116740 0.00000062 0.00000032 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.45407 3.47428 3.47019 2.81297 2.70723 2.69316 2.80066 2.81027 2.81238 2.93194 2.07909 2.09343 2.10661 2.08699 2.74063 2.65485 2.68846 2.68441 2.74267 2.71285 2.69251 2.66164 2.91117 2.08859 2.11541 2.91118 2.09162 2.11545 2.70805 2.71036 2.63494 2.06891 2.65552 2.06513 2.07041 2.63967 2.06617 2.67384 2.06872 2.08853 2.08610 2.09020 2.09008 2.08809 2.08626 2.63749 2.07223 2.65976 2.06507 2.70221 2.07015 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1.92710 1.95414 1.92173 1.87705 1.89950 1.88267 2.11309 2.06886 2.10109 2.06643 2.07635 2.14029 2.05814 2.11249 2.11254 2.10335 2.09169 2.08808 2.08983 2.10130 2.09177 0.58954 -2.58758 -0.64975 2.58028 -1.86415 0.22336 2.27154 1.10157 -3.09410 -1.04593 -0.95172 2.24374 2.36693 -0.72079 -2.32067 0.83638 0.64710 -2.47903 -2.43266 1.71249 -0.35232 1.55829 -0.57975 -2.64456 1.27126 -2.92256 -0.89255 -2.72711 -0.63775 1.39226 -2.67098 -0.57729 1.44416 1.31729 -2.87220 -0.85075 -3.06717 -0.90637 1.11896 1.12240 -2.99998 -0.97465 -0.90434 1.25647 -3.00139 3.05481 -0.11340 -0.13963 2.97534 -0.00528 -3.11013 -3.09412 0.08421 0.13272 -3.09803 -3.02400 0.02844 3.13964 0.00973 0.01318 -3.11672 0.09057 -3.09434 -3.02563 0.07264 3.11470 -0.06782 -0.05334 3.04733 -3.08011 0.03736 0.02495 -3.14077 3.00261 -0.10815 -0.04819 3.12424 -1.06771 1.02783 3.12544 3.13520 -1.05245 1.04517 1.11190 -3.07575 -0.97813 3.10251 -1.08977 1.00458 1.01801 3.10892 -1.07991 -0.99887 1.09204 -3.09679 0.01801 3.12756 -3.07943 0.03012 -0.03681 3.12325 3.06082 -0.06231 -0.07662 3.09736 3.08952 -0.01969 3.12058 -0.03667 -0.03271 3.09323 -0.00331 3.12617 -3.10386 0.02562 0.02497 -3.11116 3.13576 -0.00037 -0.02046 -3.13668 3.10233 -0.01390 -3.13987 -0.00374 0.01747 -3.12959 0.04120 -3.12562 -3.08831 0.02806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004676 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.337504e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 25 25 26 23 10 11 5 7 8 6 12 13 6 27 28 29 30 9 10 11 16 14 18 15 19 20 31 32 21 33 34 17 22 17 35 23 36 37 25 38 24 39 40 41 42 43 44 45 26 46 24 47 26 48 49 1.8278 1.8385 1.8363 1.4886 1.4326 1.4252 1.482 1.4871 1.4882 1.5515 1.1002 1.1078 1.1148 1.1044 1.4503 1.4049 1.4227 1.4205 1.4514 1.4356 1.4248 1.4085 1.5405 1.1052 1.1194 1.5405 1.1068 1.1194 1.433 1.4343 1.3944 1.0948 1.4052 1.0928 1.0956 1.3969 1.0934 1.4149 1.0947 1.1052 1.1039 1.1061 1.106 1.105 1.104 1.3957 1.0966 1.4075 1.0928 1.4299 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 7 6 6 12 3 3 3 6 6 27 4 4 4 5 5 29 3 3 9 3 3 11 7 7 14 2 2 7 2 2 8 4 4 4 20 20 31 4 4 4 21 21 33 9 9 17 10 10 17 8 8 23 14 14 15 9 9 25 11 11 24 12 12 12 40 40 41 13 13 13 43 43 44 14 14 26 1 1 16 19 19 23 18 18 26 22 22 25 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 7 8 8 12 13 13 6 27 28 27 28 28 5 29 30 29 30 30 9 10 10 11 16 16 14 18 18 7 15 15 8 19 19 20 31 32 31 32 32 21 33 34 33 34 34 17 22 22 17 35 35 23 36 36 15 37 37 25 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 46 16 24 24 23 47 47 26 48 48 25 49 49 97.6824 120.7406 118.9087 119.5893 113.9118 112.7354 113.6091 112.0679 108.7925 111.1793 108.2039 109.5996 106.8096 110.1844 112.0008 109.8494 109.7701 108.2742 106.6361 120.7536 120.5427 118.6335 120.6661 120.7898 118.5385 118.9308 122.8224 118.2298 119.2883 118.6917 121.9874 118.4434 120.2926 121.065 112.8287 107.6332 111.4075 108.5309 109.7516 106.422 113.1619 107.6419 111.2771 108.5604 109.8217 106.0697 119.6551 119.2152 121.0821 119.901 119.1882 120.8961 119.316 120.2975 120.3831 120.3939 119.2451 120.3354 121.0916 119.2887 119.5784 120.4618 119.8101 119.7046 111.8495 110.1719 110.4418 107.9499 107.552 108.7693 110.4125 111.9648 110.107 107.5466 108.8341 107.8696 121.0719 118.5369 120.3826 118.3975 118.9678 122.6288 117.9227 121.0353 121.0412 120.5133 119.8438 119.6394 119.7382 120.3949 119.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 11 11 10 10 7 7 7 8 8 8 5 5 8 8 5 5 7 7 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 3 3 3 27 27 27 28 28 28 3 3 10 10 3 3 9 9 3 3 16 16 3 3 11 11 7 7 18 18 7 7 14 14 2 2 7 7 2 2 8 8 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 22 22 9 9 17 17 10 10 35 35 8 8 36 36 9 9 38 38 11 11 39 39 14 14 46 46 1 1 16 16 18 18 48 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 10 10 11 11 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 7 15 8 19 6 27 28 6 27 28 9 10 9 10 11 16 11 16 5 29 30 5 29 30 20 31 32 20 31 32 21 33 34 21 33 34 4 29 30 4 29 30 4 29 30 14 18 14 18 2 15 2 15 2 19 2 19 23 36 23 36 17 22 17 22 25 38 25 38 17 35 17 35 24 39 24 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 15 37 15 37 26 46 26 46 14 37 14 37 1 24 1 24 26 48 26 48 23 47 23 47 25 49 25 49 19 47 19 47 22 49 22 33.7764 -148.2591 -37.226 147.8444 -106.8938 12.712 130.0636 63.0702 -177.324 -59.9723 -54.4944 128.5916 135.6092 -41.3048 -132.9984 47.8807 37.0834 -142.0375 -139.3455 98.16 -20.1433 89.2937 -33.2008 -151.5041 72.8219 -167.4668 -51.1557 -156.2453 -36.534 79.7771 -153.0224 -33.0654 82.7555 75.4659 -164.5772 -48.7562 -175.7678 -51.9698 64.075 64.2823 -171.9198 -55.8749 -51.8376 71.9603 -171.9949 175.026 -6.5025 -8.0021 170.4694 -0.2992 -178.1939 -177.2777 4.8276 7.6006 -177.5107 -173.259 1.6297 179.894 0.5624 0.7547 -178.5769 5.1891 -177.2941 -173.353 4.1637 178.4616 -3.8843 -3.0568 174.5973 -176.4791 2.1394 1.4278 -179.9537 172.034 -6.1974 -2.7608 179.0078 -61.1788 58.8901 179.0723 179.629 -60.3021 59.8801 63.7058 -176.2253 -56.0431 177.7616 -62.44 57.5593 58.3312 178.1295 -61.8711 -57.2259 62.5725 -177.4282 1.0335 179.1966 -176.4358 1.7273 -2.111 178.9485 175.3692 -3.5713 -4.3906 177.4664 177.0149 -1.1281 178.7954 -2.1004 -1.8735 177.2307 -0.1906 179.1152 -177.838 1.4678 1.4302 -178.2544 179.6635 -0.0211 -1.1718 -179.7176 177.7493 -0.7965 -179.8997 -0.2151 1.001 -179.3144 2.3617 -179.0845 -176.9456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.7667999999997 AuxInfo=1/0/N:20,21,12,13,26,25,22,18,17,24,15,19,6,5,16,14,23,9,8,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49ClSNNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s2s7;s2s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s1s16;s19s23;s18;s22s25;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232922 0.000000 5.119723 3.100144 0.000000 6.991984 5.221674 3.803971 0.000000 5.586671 4.002934 1.499927 2.433529 0.000000 6.217941 3.757228 2.546243 1.496193 1.545270 0.000000 6.349928 2.739180 1.446672 4.467251 2.477096 3.161675 0.000000 3.993583 2.741728 1.442118 4.407644 2.467363 3.090927 2.470047 0.000000 7.338767 4.075415 2.473821 5.103717 3.166557 4.066224 1.446475 3.716108 0.000000 6.846111 1.752363 2.486448 5.072405 3.487151 3.659962 1.380204 2.935913 2.438987 0.000000 4.483883 1.751098 2.510025 5.080391 3.528747 3.655727 2.942137 1.407097 4.342325 2.711587 0.000000 8.397331 5.772180 4.899287 1.499835 3.654505 2.485704 5.216869 5.576328 5.740580 5.594483 6.027680 0.000000 6.529923 5.917304 4.578914 1.501596 3.286016 2.471815 5.524191 4.801784 6.310509 6.100726 5.456241 2.484139 0.000000 8.605051 4.549621 3.768301 6.092270 4.441078 5.080115 2.462771 4.888292 1.420587 2.798847 5.232677 6.456162 7.408864 0.000000 8.185976 2.703073 3.792729 6.098302 4.698004 4.793389 2.449411 4.334851 2.841292 1.420036 3.995612 6.365033 7.259062 2.434064 0.000000 2.688194 4.043931 2.435700 4.929724 3.096589 3.888039 3.693581 1.408675 4.732450 4.315771 2.426980 6.282125 4.972940 6.011878 5.693422 0.000000 8.966522 3.987274 4.274075 6.521382 5.065753 5.374254 2.827833 5.124410 2.472330 2.411168 5.076262 6.730300 7.816754 1.432959 1.370198 6.403716 0.000000 7.328375 5.262585 2.894270 5.262275 3.267873 4.501777 2.526986 4.210487 1.430426 3.763852 5.168853 6.047501 6.387431 2.452586 4.268664 4.878301 3.768242 0.000000 3.988017 2.708642 3.782942 6.091842 4.721976 4.768216 4.307893 2.444350 5.674138 3.982771 1.395004 7.065148 6.192097 6.533825 5.138416 2.819920 6.290555 6.442872 0.000000 9.205074 5.960335 4.994353 2.481740 3.881030 3.071285 4.955676 5.973475 5.133512 5.368508 6.462525 1.529260 3.806757 5.613151 5.869845 6.841678 5.955816 5.432909 7.668722 0.000000 7.440367 7.394789 5.750038 2.481805 4.334563 3.786118 6.708455 6.103569 7.286203 7.425387 6.895826 3.095992 1.529474 8.388941 8.537293 6.110954 8.947244 7.126726 7.627156 4.274799 0.000000 9.690928 5.980246 4.933993 7.005147 5.446656 6.185463 3.773718 6.142788 2.460928 4.229701 6.606712 7.291104 8.370278 1.430892 3.738772 7.149072 2.487463 2.808724 7.900465 6.249209 9.182555 0.000000 1.727295 4.506146 3.709811 5.938631 4.384046 4.916816 4.830654 2.407945 5.963851 5.183196 2.756621 7.254503 5.741764 7.159223 6.523479 1.393612 7.385561 6.204228 2.402826 7.965152 6.902356 8.349686 0.000000 2.693349 4.013735 4.262711 6.475418 5.078794 5.315067 5.107865 2.822171 6.386879 5.082179 2.415119 7.628423 6.321688 7.411580 6.322316 2.450133 7.367444 6.901076 1.398024 8.357383 7.630358 8.706524 1.397501 0.000000 8.542099 6.488023 4.266525 6.276474 4.514831 5.689296 3.775072 5.575669 2.437665 4.875204 6.507014 6.913658 7.459513 2.816404 5.082397 6.188535 4.248421 1.373189 7.774499 6.077141 8.034058 2.424269 7.505735 8.228837 0.000000 9.665351 6.797179 5.128699 7.081133 5.475272 6.436911 4.271041 6.422926 2.825284 5.066440 7.138422 7.489116 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3.567184 5.700044 6.424089 5.811666 6.471375 7.256227 2.182822 3.997198 6.554067 7.190720 7.005303 7.193214 5.730199 8.464456 1.103917 4.181090 7.057100 8.220581 8.909181 6.320110 6.947900 3.542680 4.575745 4.564450 3.366404 2.501999 3.106460 4.745664 4.606586 7.950034 6.715617 7.945401 5.586503 9.198261 1.786648 0.000000 9.927510 7.198436 6.181817 3.473134 5.130742 4.127400 6.513509 7.073783 6.889641 6.972437 7.633719 2.187891 4.635851 7.522872 7.652279 7.756130 7.866641 7.098213 8.748619 1.106086 5.032253 8.186701 8.816810 9.300543 7.809061 8.312950 4.782702 5.745270 4.888375 3.623635 2.504399 2.505588 5.530361 4.845973 8.214900 7.660692 8.560523 7.002826 9.333002 1.783875 1.796611 0.000000 6.682545 8.683087 6.359879 3.477015 5.071997 4.606708 7.604224 6.587916 8.046177 8.655542 7.721926 4.157521 2.187476 9.385360 9.916818 6.040385 10.224263 7.472440 8.315089 5.389410 1.106022 10.039868 6.759238 7.885286 8.298604 9.561217 5.446699 4.428105 4.700600 5.522491 3.652419 4.708787 2.495075 2.513719 10.743185 5.336972 11.249680 6.573085 9.278271 6.085659 5.281627 6.055838 0.000000 7.903425 8.572773 6.414452 2.841201 4.991967 4.279272 7.470133 6.915050 7.850384 8.451742 7.971090 2.949594 2.206264 9.049040 9.593575 6.724789 9.836451 7.393295 8.762399 4.006180 1.104972 9.661112 7.617234 8.607527 8.152473 9.261256 5.108644 4.670213 4.659710 4.929106 2.163828 3.658092 3.101414 2.570971 10.395252 6.144236 10.792772 6.679058 9.658023 4.889272 3.867302 4.512933 1.783575 0.000000 7.073080 8.121136 5.520424 2.775306 4.094668 3.953696 6.575855 6.108069 6.767453 7.743952 7.355057 3.595608 2.182064 8.033083 8.880547 5.809213 8.989907 6.077213 8.205064 4.427727 1.104001 8.539098 6.835790 7.984549 6.758845 7.980833 4.158685 3.497908 4.447739 4.798726 3.269643 4.481023 2.512710 3.107033 9.789929 5.036102 9.967089 5.266504 9.197638 5.070447 4.034078 5.236126 1.797355 1.785618 0.000000 10.658328 6.698724 5.952871 8.373412 6.467669 7.557908 4.677932 7.059034 3.476088 4.891605 7.414458 8.948732 9.527036 2.182269 4.100076 8.082386 2.711679 3.928397 8.650914 8.106647 10.186251 1.096574 9.234558 9.516079 3.443459 2.167627 5.752493 7.061580 8.285629 7.212586 9.808582 9.464231 9.294673 10.363536 4.812354 8.119577 2.476176 5.020414 9.092815 7.276302 7.800916 8.829376 11.073842 10.619934 9.554319 0.000000 2.932139 5.005904 5.378288 7.455246 6.247151 6.342838 6.201769 3.953258 7.407702 6.141901 3.445605 8.492361 7.226574 8.435429 7.305863 3.455281 8.371878 7.856074 2.188739 9.400819 8.537456 9.692520 2.182072 1.092787 9.161803 10.021365 7.273744 6.219102 5.427798 6.776100 9.208904 8.177863 6.400911 7.095438 7.515242 4.348271 9.311592 7.309048 2.520844 8.959671 9.908998 10.231904 8.574479 9.397207 8.834652 10.512962 0.000000 8.588522 7.491913 5.009157 6.612651 4.851796 6.276691 4.693008 6.126489 3.456950 5.895655 7.212694 7.616937 7.270955 3.940300 6.186607 6.461667 5.369211 2.162002 8.374142 7.242344 7.462214 3.431728 7.751788 8.636332 1.095476 2.189564 4.165516 4.742524 7.044651 6.567274 8.159299 8.451290 6.871494 8.325883 7.261232 5.919075 5.982416 2.481825 9.236522 6.892110 6.602144 8.219936 8.135622 8.083633 6.566332 4.343872 9.646488 0.000000 10.522080 8.004693 6.282091 8.204077 6.411436 7.706152 5.408884 7.474799 3.959415 6.187934 8.239335 8.944643 9.153683 3.458268 5.888772 8.158338 4.659825 3.441302 9.474284 8.205951 9.474930 2.166693 9.416383 10.035566 2.191708 1.095295 5.585873 6.658675 8.533386 7.658997 9.606598 9.696213 8.878383 10.150283 6.817405 7.863481 4.813950 4.339338 10.144415 7.643928 7.612836 9.028407 10.280024 9.952672 8.638583 2.504521 11.054698 2.517026 0.000000 0.1762480 0.1351174 0.1023666 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= 300 301 302 303 303 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 22155 NPrTT= 110359 LenC2= 18749 LenP2D= 56593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.47D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 307 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1817.80152685406 -1817.93128194209 -0.129755088029 -1818.20986018661 -0.278578244526 -1818.20645849609 0.003401690525 -1818.25386344484 -0.047404948747 -1818.25583411038 -0.001970665545 -1818.25608278694 -0.000248676561 -1818.25614201688 -0.000059229942 -1818.25614640621 -0.000004389327 -1818.25637176818 -0.000225361970 -1818.25638529235 -0.000013524169 -1818.25638364689 0.000001645457 -1818.25638563688 -0.000001989986 -1818.25638565536 -0.000000018477 -1818.25638565697 -0.000000001612 -1818.25638565737 -0.000000000400 -1818.25638565740 -0.000000000036 -1818.25638565743 -0.000000000027 -1818.25638566 18 1.811979817616e+03 -9.461863400060e+03 3.235275039367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 1.62031788e-01 -5.25271467e-01 -6.70399882e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024357333 0.002899550 0.039319313 -0.014985556 0.012955540 -0.044129171 -0.004431883 0.002512473 -0.014212311 -0.013021649 0.008616488 -0.013996479 0.005989566 -0.002546699 0.008638221 0.006544056 -0.005289039 0.002272164 0.003516817 -0.011130287 0.021066919 0.007674832 -0.007519808 0.012563876 -0.012047712 0.002829407 0.005061252 0.016342845 -0.001948692 -0.000809032 -0.002509412 -0.001151535 0.014198578 0.000240522 -0.006636734 0.009303776 0.008332826 -0.000878872 0.007835267 0.013815546 0.001079640 -0.010820997 -0.005758836 0.005779716 -0.005581594 0.003454509 -0.000755531 -0.003230009 0.013884868 -0.008016092 0.003765101 -0.018607887 0.004344742 -0.000308766 -0.005333495 0.007340911 -0.001088376 0.002365473 -0.002254563 -0.000147145 -0.001472893 -0.002141649 0.002903643 -0.002426727 0.008174992 -0.012671702 0.009340568 -0.002642285 -0.018608138 -0.004129124 0.006189207 -0.002186104 0.012753743 -0.006432443 0.005127989 0.006387064 -0.009989418 0.012435315 -0.006348297 0.004079953 -0.002711711 0.000777400 -0.000287183 -0.004651212 -0.002866124 -0.001204580 0.001344373 -0.001811881 -0.002463409 0.004548545 0.003240732 0.004896034 0.000158365 -0.002116892 0.003154791 -0.001862083 0.002112028 -0.002211394 -0.003015423 -0.000885540 0.001728374 -0.003733046 -0.000764564 0.001553853 -0.001653690 0.001467944 -0.000643589 0.001131105 0.003499095 0.000856860 -0.002817142 -0.001111283 0.000876187 0.000529316 0.000375286 0.000628100 -0.001710362 0.002696709 0.004719150 -0.002158322 -0.000864665 -0.002434350 0.003686273 0.001013819 -0.003601135 -0.006763099 -0.007316772 -0.000475619 0.002150117 -0.001597909 -0.003882675 -0.004206870 0.003213762 0.001641661 0.002600544 0.004002050 0.000909403 -0.002926274 -0.002134110 0.001907483 0.000947558 -0.000382389 -0.001806338 0.004172817 0.004240873 -0.001330592 0.000238631 0.044129171 0.008294788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1818.27578868636 -1818.27582835388 -0.000039667526 -1818.27583085616 -0.000002502281 -1818.27635048139 -0.000519625222 -1818.27636123073 -0.000010749342 -1818.27635355971 0.000007671017 -1818.27636238034 -0.000008820627 -1818.27636265402 -0.000000273683 -1818.27636265642 -0.000000002397 -1818.27636265704 -0.000000000618 -1818.27636265695 0.000000000089 -1818.27636265701 -0.000000000060 -1818.27636266 12 1.810888951391e+03 -9.368088303755e+03 3.188946113182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703200 -88.103657 -14.033759 -13.986630 -9.970890 -9.965561 -9.957746 -9.946954 -9.943023 -9.935017 -9.926285 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|49 H 1S|2S 0.74383 1.22402 0.97460 1.01033 1.08741 0.92890 1.79502 1.80297 1.78956 0.22818 0.22745 0.22855 0.82202 0.92443 0.75306 0.82822 0.97373 0.72437 0.74105 1.22733 0.97822 1.00688 1.07854 0.88216 1.79217 1.80817 1.79499 0.21162 0.20936 0.21155 0.62240 0.82489 0.65458 0.38243 0.83531 0.51173 1.15905 0.83118 0.79562 0.78315 0.95785 0.93289 1.21124 0.09991 0.10743 0.43835 1.15937 0.83095 0.82574 0.75540 1.08313 0.96356 0.96795 0.26275 0.12854 0.12151 1.17438 0.81405 0.73543 0.65923 0.93280 0.75955 0.92580 0.17335 0.09643 0.16206 1.17434 0.81414 0.73096 0.65416 0.90487 0.81105 0.91433 0.14987 0.06530 0.16044 1.17433 0.81385 0.75531 0.32804 0.83867 0.87111 0.86797 -0.10985 0.01991 0.02572 1.17437 0.81395 0.76132 0.32170 0.83118 0.84919 0.89278 0.04613 -0.03626 -0.20351 1.17433 0.81377 0.74973 0.47901 0.89911 0.84323 0.86701 -0.15731 0.15896 -0.03076 1.17439 0.81381 0.73657 0.69954 0.86327 0.86663 0.85526 0.08416 0.16638 0.13720 1.17438 0.81386 0.73884 0.66364 0.85606 0.91199 0.81877 0.19838 0.13835 0.04698 1.17436 0.81427 0.73443 0.61461 0.89739 0.90173 0.82191 0.12597 0.16463 0.07941 1.17436 0.81423 0.73424 0.61942 0.84428 0.90424 0.87118 0.12320 0.11624 0.12554 1.17435 0.81383 0.75548 0.44401 0.91163 0.83797 0.85777 -0.29572 0.06607 -0.00201 1.17436 0.81404 0.75108 0.54561 0.90084 0.85870 0.86134 -0.01145 0.19320 0.22045 1.17431 0.81402 0.74741 0.52664 0.86109 0.90316 0.87504 0.09664 0.16094 0.16467 1.17436 0.81402 0.75060 0.56571 0.93373 0.83379 0.85154 0.21905 0.17072 0.16733 1.17436 0.81398 0.75228 0.54842 0.94412 0.81417 0.86159 0.11329 0.19817 0.12362 1.17438 0.81406 0.75356 0.53829 0.84360 0.89454 0.87753 0.07079 0.15387 0.13935 1.17426 0.81434 0.72718 0.67889 0.87654 0.91590 0.91207 0.14500 0.22403 0.20382 1.17426 0.81434 0.72701 0.67623 0.92444 0.87551 0.90474 0.22501 0.14309 0.20869 1.17438 0.81400 0.75259 0.55988 0.92193 0.82443 0.86608 0.13850 0.19987 0.18276 1.17450 0.81395 0.74874 0.66080 0.82275 0.92407 0.78474 0.09013 0.03208 0.04139 1.17436 0.81412 0.75075 0.53115 0.87239 0.88798 0.86264 0.19338 0.11287 0.06492 1.17440 0.81413 0.75334 0.54032 0.91014 0.81997 0.87705 -0.02842 0.22214 0.18503 1.17441 0.81415 0.75405 0.53354 0.92392 0.82231 0.86090 0.10331 0.17179 0.08500 0.51363 0.21380 0.51697 0.27374 0.51348 0.26406 0.51568 0.26331 0.51798 0.27754 0.51300 0.29547 0.51831 0.27371 0.51248 0.29281 0.51407 0.23714 0.51159 0.22237 0.51494 0.24177 0.51814 0.22123 0.51286 0.23459 0.51239 0.27432 0.50909 0.26419 0.50940 0.28282 0.50934 0.28150 0.51234 0.27879 0.50906 0.26644 0.51589 0.24380 0.51094 0.22975 0.51607 0.25493 0.51587 0.25398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.066649 0.226623 -0.316653 -0.098912 -0.433084 -0.379451 0.414941 0.549135 0.202915 -0.397217 -0.361255 -0.328702 -0.326948 0.436624 -0.308161 -0.323917 -0.480834 -0.344001 -0.259953 -0.672023 -0.673326 -0.434413 -0.093154 -0.264554 -0.268094 -0.243385 0.272570 0.209293 0.222464 0.221009 0.204476 0.191528 0.207977 0.194714 0.248794 0.266045 0.243291 0.260630 0.252547 0.213292 0.226717 0.207786 0.209161 0.208873 0.224504 0.240311 0.259310 0.229004 0.230152 0.00000 3.56336634e-01 -6.11794346e-01 -4.17715756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9057 -1.5550 -1.0617 2.0894 -158.7003 -163.5628 -169.9213 2.0478 3.6845 -7.4722 5.3612 0.4987 -5.8598 2.0478 3.6845 -7.4722 223.4959 -38.5869 -31.3932 8.5002 -32.9843 -36.2067 70.4344 -46.1903 -27.9775 -14.9158 -7174.9802 -5471.2127 -2713.6611 -31.6671 561.3976 -125.3769 -261.9479 573.6228 -326.9163 -2072.0411 -1732.8912 -1364.7218 -225.8369 217.2137 50.0911 0 -1818.2763627 6.593E-9 6.66E-6 3.9858939,0.3707579,-4.3566518,1.522463,2.7393056,-5.5553859 C01 [X(C22H23Cl1N2S1)] 0.3563366 -0.6117943 -0.4177158 @ -0.000003168 0.000002197 -0.000004732 -0.000000456 -0.000012998 0.000011244 -0.000002568 -0.000007168 0.000013927 0.000031123 -0.000003037 0.000012217 0.000005759 0.000006199 -0.000017387 0.000010089 -0.000004844 0.000001768 -0.000005666 -0.000002846 -0.000003478 -0.000011284 0.000001630 0.000003991 0.000005155 0.000002518 -0.000000192 -0.000010710 0.000012803 -0.000016253 0.000005453 0.000003491 -0.000018710 -0.000008474 -0.000008984 -0.000016418 -0.000019572 -0.000006278 0.000013242 -0.000013376 0.000000807 0.000003487 0.000007482 -0.000005537 0.000002967 0.000006664 0.000001375 -0.000006326 -0.000003005 0.000004198 -0.000005166 0.000001549 0.000002815 0.000003027 -0.000007762 -0.000000957 0.000001502 -0.000003445 -0.000005328 0.000005913 0.000001632 0.000006314 0.000000609 0.000004459 -0.000000141 0.000004136 0.000000869 -0.000000235 -0.000004316 -0.000002674 0.000001351 -0.000011055 -0.000007075 0.000006172 0.000000817 0.000003460 0.000008368 -0.000003452 -0.000001069 -0.000003527 -0.000006062 0.000001122 0.000010486 0.000007362 -0.000007285 0.000003056 -0.000006382 0.000011184 -0.000005625 0.000006312 0.000001620 -0.000003412 0.000005969 0.000003105 -0.000003556 0.000006360 -0.000001875 -0.000001571 -0.000002225 0.000004276 -0.000002675 0.000000916 -0.000003532 -0.000000848 -0.000003544 -0.000004368 0.000002485 0.000000408 -0.000000333 -0.000000626 -0.000000149 -0.000001961 0.000002417 -0.000000495 -0.000000923 -0.000002361 -0.000007257 0.000003117 -0.000002708 0.000004000 0.000003298 0.000000130 0.000004956 0.000005213 -0.000003913 0.000004615 0.000001444 -0.000002544 0.000004776 0.000004221 -0.000000340 0.000003358 0.000002002 0.000000368 0.000003902 -0.000001231 0.000003922 0.000000017 -0.000003166 -0.000001174 -0.000004313 0.000001850 0.000005240 0.000002087 -0.000001170 0.000004893 0.000004026 359.7667999999997 AuxInfo=1/0/N:20,21,12,13,26,25,22,18,17,24,15,19,6,5,16,14,23,9,8,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49ClSNNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s2s7;s2s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s1s16;s19s23;s18;s22s25;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229325 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H23ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7667999999997 0 1 AuxInfo=1/0/N:20,21,12,13,26,25,22,18,17,24,15,19,6,5,16,14,23,9,8,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49ClSNNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s2s7;s2s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s1s16;s19s23;s18;s22s25;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13514.inp" -scrdir="/scratch/" chk=000229325-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 000229325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000040 0.071320 0.024420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2549.9768529869 322 740 322 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7667999999997 AuxInfo=1/0/N:20,21,12,13,26,25,22,18,17,24,15,19,6,5,16,14,23,9,8,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49ClSNNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s2s7;s2s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s1s16;s19s23;s18;s22s25;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.443822 0.000000 5.255989 3.054773 0.000000 6.611332 5.777452 3.813271 0.000000 5.600913 4.226036 1.488562 2.488060 0.000000 5.919920 4.309723 2.521590 1.482043 1.551515 0.000000 6.440928 2.807303 1.432603 4.798794 2.539340 3.531789 0.000000 4.113728 2.807984 1.425159 4.434268 2.509574 3.101437 2.469760 0.000000 7.340458 4.155087 2.506090 5.402093 3.154795 4.396388 1.450279 3.684978 0.000000 6.998908 1.838508 2.464069 5.657863 3.672219 4.275551 1.404887 2.978412 2.455557 0.000000 4.616104 1.836342 2.474527 5.381480 3.689093 3.948989 2.964149 1.422670 4.336707 2.766752 0.000000 7.903793 6.374118 4.925623 1.487128 3.719934 2.488912 5.694763 5.581981 6.291114 6.349385 6.311541 0.000000 5.950497 6.598730 4.522559 1.488250 3.267527 2.473096 5.741490 4.806002 6.385811 6.656051 5.829770 2.489820 0.000000 8.643800 4.669266 3.816798 6.584035 4.502999 5.589507 2.499244 4.900603 1.451357 2.831242 5.269266 7.285073 7.689281 0.000000 8.313573 2.815222 3.781811 6.816307 4.885084 5.512075 2.474783 4.370380 2.857280 1.424817 4.050298 7.369619 7.924593 2.453509 0.000000 2.785446 4.125890 2.474187 4.672687 3.049925 3.629593 3.690005 1.420529 4.673335 4.359796 2.443952 5.983329 4.601366 5.992874 5.720163 0.000000 9.056990 4.119344 4.296079 7.192252 5.204176 6.044559 2.864328 5.157629 2.493621 2.440300 5.135027 7.755223 8.355822 1.433036 1.394352 6.414562 0.000000 7.240890 5.333355 2.964302 5.313428 3.142809 4.598601 2.534015 4.150785 1.435580 3.785432 5.135213 6.351769 6.123013 2.477578 4.286242 4.769025 3.787100 0.000000 4.105198 2.822281 3.766537 6.360589 4.880253 5.013742 4.329154 2.464909 5.647561 4.043413 1.408481 7.293695 6.564577 6.548665 5.194043 2.828636 6.338886 6.371262 0.000000 8.984367 6.483994 5.167577 2.522388 4.053201 3.150772 5.568837 6.105642 5.935797 6.160852 6.777574 1.540523 3.821905 6.687287 6.935238 6.758150 7.136200 6.076766 7.929677 0.000000 6.892189 8.028447 5.698424 2.528180 4.315298 3.799712 6.849200 6.114272 7.250056 7.896032 7.248454 3.182623 1.540531 8.534899 9.100362 5.790192 9.362706 6.732616 7.996919 4.322310 0.000000 9.671137 6.103441 4.991966 7.433392 5.458493 6.629364 3.806829 6.138752 2.489095 4.265258 6.630909 8.111127 8.528346 1.434263 3.767329 7.099447 2.496582 2.831956 7.892487 7.380002 9.179087 0.000000 1.827814 4.618120 3.749018 5.738706 4.396005 4.729144 4.843825 2.438724 5.908863 5.246668 2.788407 6.971921 5.469421 7.143492 6.567646 1.405242 7.408053 6.086291 2.418307 7.877094 6.678118 8.295098 0.000000 2.795327 4.140922 4.285522 6.525217 5.184165 5.354759 5.135058 2.860518 6.348958 5.155645 2.450821 7.597737 6.412389 7.413118 6.380652 2.467513 7.407907 6.803530 1.414934 8.435920 7.748684 8.672924 1.407486 0.000000 8.424442 6.590780 4.358546 6.343721 4.403736 5.815274 3.806874 5.535628 2.466413 4.918444 6.493536 7.292665 7.157606 2.845395 5.118138 6.084081 4.275505 1.396854 7.712247 6.843078 7.552453 2.443911 7.381965 8.128444 0.000000 9.586434 6.925335 5.213068 7.331585 5.424023 6.727178 4.313774 6.407257 2.864242 5.118783 7.152728 8.113633 8.300847 2.464021 4.914464 7.147338 3.773301 2.454445 8.402013 7.446766 8.748110 1.395698 8.407324 8.992192 1.429951 0.000000 6.620531 4.722801 2.116939 2.749037 1.100207 2.164297 2.594389 3.412906 2.747888 3.802212 4.505016 3.762277 3.776080 3.976510 4.782974 4.056243 4.834869 2.606240 5.790377 3.699847 4.565899 4.755302 5.432185 6.196355 3.696705 4.646967 0.000000 5.057835 5.065372 2.152806 2.675225 1.107796 2.188038 3.330234 2.824607 3.759751 4.553793 4.185290 4.106235 2.970291 5.182849 5.779968 2.829176 6.028446 3.361360 5.196071 4.653205 3.820340 5.998822 4.168411 5.205867 4.525672 5.738375 1.772740 0.000000 5.154114 4.069974 2.722091 2.162638 2.195441 1.114769 3.902068 2.744570 4.990552 4.463960 3.431938 3.094768 2.588999 6.211800 5.805093 3.102460 6.534589 5.275215 4.270721 4.022236 4.098401 7.358486 3.964851 4.506033 6.577564 7.517254 3.086618 2.608149 0.000000 6.755426 3.901628 2.788376 2.127824 2.168280 1.104387 3.404257 3.488576 4.309431 3.878308 4.030238 2.515213 3.374159 5.291142 4.977666 4.334101 5.556691 4.786441 5.186973 2.754162 4.639165 6.384226 5.387114 5.786041 5.965747 6.671537 2.446778 3.083284 1.779693 0.000000 8.373142 7.440516 5.844467 2.104489 4.537001 3.405929 6.682150 6.462450 7.197513 7.411521 7.265467 1.105234 2.550954 8.219536 8.439961 6.694248 8.772027 7.104262 8.181712 2.162640 2.735240 8.956585 7.640688 8.357808 7.958838 8.838934 4.556880 4.717274 3.921923 3.594182 0.000000 7.889276 6.110625 5.168857 2.163311 4.185018 2.717113 5.946555 5.618136 6.745953 6.389479 6.127607 1.119427 2.941116 7.705085 7.429994 6.068203 7.991953 6.994056 6.994762 2.189039 3.881566 8.662422 6.896562 7.351136 8.037591 8.808971 4.409498 4.666842 2.988509 2.554560 1.781631 0.000000 4.921008 6.253119 3.998301 2.106757 2.904235 2.511467 5.333893 4.105946 6.005866 6.307581 5.230129 3.404909 1.106837 7.390435 7.636739 3.672715 8.090050 5.685760 5.884115 4.619178 2.164212 8.256287 4.527298 5.589957 6.779666 7.999524 3.618177 2.347615 2.418029 3.580651 3.624387 3.791707 0.000000 6.007571 6.769623 5.116464 2.162679 4.035013 2.946903 6.361309 5.175300 7.172217 7.109844 6.003872 2.696511 1.119450 8.452722 8.409851 4.943243 8.983760 7.052710 6.574370 4.207215 2.189970 9.388834 5.581548 6.386150 8.155383 9.261529 4.653295 3.853605 2.719082 3.705529 2.674640 2.737080 1.778822 0.000000 8.867283 2.916728 4.642748 7.578001 5.783089 6.237128 3.452127 5.026179 3.951213 2.179497 4.416112 8.025983 8.687510 3.452624 1.094818 6.389788 2.170385 5.378578 5.383237 7.590779 9.934306 4.661648 7.077700 6.681831 6.186993 5.892895 5.752998 6.706655 6.423097 5.613636 9.119109 7.959380 8.425410 9.072984 0.000000 2.904714 4.991792 2.715937 4.389157 2.853475 3.620302 3.998536 2.185973 4.719662 4.939175 3.441036 5.815626 4.160263 6.126358 6.267737 1.092820 6.770856 4.487884 3.920910 6.617702 5.138598 7.077573 2.173105 3.450737 5.709877 6.914389 3.784837 2.253004 3.291299 4.499320 6.407296 6.076064 3.136941 4.671788 7.054115 0.000000 10.101832 4.978434 5.390968 8.176022 6.264466 7.066927 3.959634 6.230883 3.483179 3.437774 6.122859 8.648620 9.385202 2.188160 2.165114 7.489617 1.095613 4.660557 7.268358 7.909637 10.362325 2.722611 8.447589 8.382330 4.907099 4.112203 5.829260 7.091861 7.578904 6.513335 9.660238 8.878287 9.156066 10.012355 2.509950 7.853208 0.000000 6.378903 5.428426 2.636343 4.748469 2.586187 4.122171 2.770260 3.695928 2.189086 4.149402 4.888765 5.952673 5.347969 3.468712 4.934284 4.041171 4.670083 1.093370 6.039198 5.925446 5.920861 3.924251 5.383567 6.270132 2.157413 3.442728 2.284319 2.493000 4.720612 4.552729 6.630462 6.616895 4.804472 6.299645 6.006581 3.583657 5.618958 0.000000 4.971151 2.951318 4.643556 7.206328 5.804322 5.833663 4.995806 3.452678 6.324714 4.421385 2.171466 8.011843 7.474447 7.055218 5.381698 3.923333 6.633052 7.191717 1.094721 8.589036 8.945154 8.430223 3.414939 2.176133 8.507338 9.073292 6.661509 6.214314 5.084550 5.856477 8.931340 7.607679 6.862810 7.402372 5.347646 5.015570 7.465785 6.964456 0.000000 8.812973 5.592089 4.554092 2.823162 3.681450 2.897534 4.754391 5.547872 5.167842 5.210643 6.093095 2.204991 4.274852 5.813979 5.904812 6.395613 6.139176 5.523675 7.310946 1.105201 5.025742 6.594486 7.529213 7.967979 6.345238 6.827981 3.288808 4.495503 3.791815 2.185180 3.099138 2.575726 4.885035 4.675598 6.524763 6.386086 6.893041 5.513120 7.907621 0.000000 9.244713 7.049656 5.346336 2.779491 4.113933 3.567183 5.700044 6.424088 5.811666 6.471375 7.256228 2.182821 3.997198 6.554067 7.190720 7.005303 7.193213 5.730199 8.464455 1.103917 4.181090 7.057099 8.220581 8.909181 6.320109 6.947900 3.542680 4.575744 4.564450 3.366404 2.501999 3.106460 4.745663 4.606586 7.950034 6.715617 7.945400 5.586503 9.198261 1.786647 0.000000 9.927510 7.198436 6.181816 3.473134 5.130742 4.127400 6.513509 7.073782 6.889642 6.972437 7.633719 2.187891 4.635851 7.522872 7.652279 7.756130 7.866641 7.098213 8.748619 1.106086 5.032253 8.186700 8.816810 9.300543 7.809061 8.312950 4.782702 5.745270 4.888375 3.623635 2.504399 2.505588 5.530360 4.845973 8.214899 7.660691 8.560523 7.002826 9.333001 1.783874 1.796611 0.000000 6.682545 8.683087 6.359880 3.477015 5.071998 4.606708 7.604224 6.587916 8.046177 8.655542 7.721927 4.157522 2.187476 9.385361 9.916818 6.040385 10.224263 7.472440 8.315089 5.389410 1.106022 10.039868 6.759238 7.885287 8.298603 9.561217 5.446698 4.428105 4.700600 5.522491 3.652418 4.708787 2.495075 2.513719 10.743185 5.336972 11.249680 6.573085 9.278271 6.085659 5.281627 6.055838 0.000000 7.903425 8.572774 6.414452 2.841201 4.991967 4.279272 7.470133 6.915050 7.850384 8.451742 7.971091 2.949594 2.206264 9.049041 9.593575 6.724788 9.836451 7.393296 8.762399 4.006180 1.104972 9.661112 7.617234 8.607528 8.152472 9.261256 5.108644 4.670213 4.659709 4.929106 2.163827 3.658092 3.101413 2.570971 10.395251 6.144236 10.792772 6.679058 9.658023 4.889271 3.867302 4.512932 1.783575 0.000000 7.073080 8.121136 5.520425 2.775306 4.094668 3.953695 6.575856 6.108068 6.767453 7.743952 7.355057 3.595608 2.182063 8.033083 8.880547 5.809212 8.989907 6.077213 8.205064 4.427727 1.104001 8.539098 6.835790 7.984549 6.758844 7.980833 4.158684 3.497908 4.447739 4.798726 3.269642 4.481023 2.512709 3.107032 9.789929 5.036101 9.967089 5.266504 9.197637 5.070447 4.034078 5.236125 1.797354 1.785618 0.000000 10.658329 6.698724 5.952872 8.373412 6.467669 7.557908 4.677933 7.059034 3.476087 4.891605 7.414458 8.948732 9.527036 2.182268 4.100076 8.082386 2.711679 3.928397 8.650914 8.106646 10.186251 1.096574 9.234558 9.516080 3.443460 2.167626 5.752493 7.061581 8.285629 7.212586 9.808581 9.464232 9.294673 10.363536 4.812354 8.119577 2.476176 5.020414 9.092816 7.276302 7.800916 8.829376 11.073842 10.619934 9.554319 0.000000 2.932138 5.005905 5.378288 7.455246 6.247152 6.342839 6.201769 3.953259 7.407703 6.141902 3.445606 8.492362 7.226574 8.435430 7.305863 3.455281 8.371878 7.856074 2.188740 9.400819 8.537456 9.692521 2.182072 1.092787 9.161803 10.021366 7.273745 6.219102 5.427799 6.776100 9.208904 8.177864 6.400912 7.095438 7.515243 4.348271 9.311593 7.309048 2.520845 8.959671 9.908998 10.231905 8.574480 9.397207 8.834652 10.512963 0.000000 8.588523 7.491914 5.009158 6.612652 4.851797 6.276691 4.693010 6.126490 3.456951 5.895656 7.212694 7.616937 7.270955 3.940301 6.186608 6.461668 5.369212 2.162003 8.374143 7.242344 7.462214 3.431728 7.751789 8.636334 1.095476 2.189564 4.165517 4.742525 7.044652 6.567275 8.159299 8.451291 6.871494 8.325884 7.261233 5.919075 5.982416 2.481826 9.236523 6.892110 6.602144 8.219936 8.135623 8.083633 6.566332 4.343873 9.646489 0.000000 10.522081 8.004693 6.282091 8.204078 6.411436 7.706152 5.408884 7.474799 3.959415 6.187934 8.239335 8.944643 9.153683 3.458268 5.888772 8.158339 4.659825 3.441303 9.474284 8.205951 9.474931 2.166693 9.416383 10.035567 2.191709 1.095295 5.585873 6.658675 8.533387 7.658997 9.606597 9.696214 8.878383 10.150283 6.817405 7.863481 4.813950 4.339339 10.144415 7.643929 7.612836 9.028407 10.280025 9.952672 8.638583 2.504521 11.054699 2.517027 0.000000 C22H23ClN2S 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 0 359.7667999999997 AuxInfo=1/0/N:20,21,12,13,26,25,22,18,17,24,15,19,6,5,16,14,23,9,8,11,10,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49ClSNNCCC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s2s7;s2s8;s4;s4;s9;s10;s8;s14s15;s9;s11;s12;s13;s14;s1s16;s19s23;s18;s22s25;s5;s5;s6;s6;s12;s12;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1762480 0.1351174 0.1023666 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= 22155 NPrTT= 110359 LenC2= 18749 LenP2D= 56593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.47D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 307 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1817.84581373596 -1817.95007116242 -0.104257426460 -1818.19683292019 -0.246761757772 -1818.19217956897 0.004653351219 -1818.27221744699 -0.080037878018 -1818.27555141282 -0.003333965826 -1818.27594176059 -0.000390347770 -1818.27609497216 -0.000153211571 -1818.27610336246 -0.000008390300 -1818.27631365272 -0.000210290260 -1818.27632796632 -0.000014313599 -1818.27632587913 0.000002087191 -1818.27632840874 -0.000002529616 -1818.27632844332 -0.000000034580 -1818.27632844461 -0.000000001288 -1818.27632844505 -0.000000000442 -1818.27632844502 0.000000000027 -1818.27632844497 0.000000000058 -1818.27632844 18 1.810888929726e+03 -9.368088580539e+03 3.188946469381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 8.32D+02 1.30D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.26D+02 2.67D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.43D+00 1.25D-01. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 1.14D-03 3.06D-03. 97 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.83D-07 2.10D-05. 13 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 2.19D-11 2.41D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 5.97D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.464 -39.516 245.431 8.056 52.352 260.668 672.895 -82.215 420.173 36.643 166.735 563.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10054S Fri Jan 5 17:58:00 2018 -100.70320 -88.10360 -14.03373 -13.98663 -9.97091 -9.96557 -9.95775 -9.94697 -9.94303 -9.93502 -9.92629 -9.92522 -9.92335 -9.92290 -9.92159 -9.91987 -9.91900 -9.91801 -9.91675 -9.91159 -9.91134 -9.91132 -9.91094 -9.91047 -9.88267 -9.88118 -9.18221 -7.70491 -7.00795 -6.99424 -6.99395 -5.72796 -5.72336 -5.71398 -0.88799 -0.83455 -0.81224 -0.79834 -0.77310 -0.76027 -0.72306 -0.70928 -0.69883 -0.68604 -0.68337 -0.67414 -0.65979 -0.64313 -0.61724 -0.58646 -0.58109 -0.55948 -0.55866 -0.55428 -0.54540 -0.51850 -0.50619 -0.48596 -0.47181 -0.46160 -0.44858 -0.44249 -0.43511 -0.42878 -0.42485 -0.41451 -0.40744 -0.40088 -0.39913 -0.38969 -0.38727 -0.38311 -0.37430 -0.37131 -0.36680 -0.35579 -0.35145 -0.34876 -0.34501 -0.33882 -0.33543 -0.33342 -0.32269 -0.31640 -0.31333 -0.31165 -0.30724 -0.30155 -0.29597 -0.29280 -0.29104 -0.28788 -0.27101 -0.27011 -0.25658 -0.24721 -0.22939 -0.21231 -0.20433 -0.17070 -0.15775 -0.07702 -0.05369 -0.05005 -0.04461 -0.01891 -0.01255 0.00145 0.02612 0.04197 0.07023 0.07340 0.08027 0.08421 0.09644 0.10251 0.10422 0.11353 0.11722 0.11809 0.12237 0.12369 0.12629 0.12797 0.13264 0.13687 0.14223 0.14906 0.15105 0.15396 0.15698 0.16500 0.16874 0.17058 0.17925 0.18063 0.18427 0.18886 0.18986 0.19072 0.19802 0.20865 0.21229 0.21588 0.22243 0.22405 0.22701 0.22823 0.23098 0.23853 0.24412 0.25913 0.26089 0.26785 0.27301 0.27810 0.27900 0.28781 0.29284 0.29582 0.30297 0.30376 0.30642 0.31277 0.31616 0.32432 0.32785 0.33428 0.33497 0.34113 0.34189 0.34748 0.35138 0.35769 0.36352 0.36668 0.37155 0.37365 0.37495 0.37844 0.38183 0.38696 0.38889 0.38932 0.39866 0.40077 0.40363 0.40887 0.41230 0.41405 0.42589 0.42882 0.42928 0.43320 0.43768 0.44857 0.45113 0.45400 0.46300 0.46802 0.47173 0.48089 0.48845 0.49762 0.50404 0.51529 0.52343 0.53315 0.54088 0.55395 0.56741 0.57423 0.58064 0.58602 0.59775 0.59872 0.60328 0.60660 0.62146 0.63790 0.64497 0.66715 0.67100 0.67674 0.69333 0.70370 0.71580 0.71755 0.72902 0.74750 0.76904 0.78293 0.79193 0.80327 0.81266 0.81656 0.84364 0.85639 0.88039 0.88795 0.89125 0.90374 0.91262 0.91816 0.93348 0.93940 0.94348 0.94653 0.96847 0.97233 0.97860 0.98285 0.98774 1.00265 1.01040 1.02641 1.02719 1.05072 1.05416 1.07518 1.08483 1.09835 1.11498 1.11680 1.12553 1.12777 1.13799 1.14861 1.15569 1.17651 1.18650 1.19098 1.20623 1.22089 1.23025 1.24636 1.25695 1.26397 1.31044 1.31910 1.36153 1.37412 1.41374 1.44355 1.44866 1.48753 1.53642 1.59248 5.12986 5.15996 5.25641 5.87560 5.90838 5.91172 7.50635 8.81613 22.25538 22.32291 22.47079 22.50582 22.51599 22.55033 22.55972 22.56639 22.57869 22.59014 22.61159 22.63406 22.64622 22.65298 22.66433 22.67535 22.68079 22.69659 22.72876 22.76809 22.77491 22.79815 31.54236 31.58274 191.77486 217.71850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.066612 0.226796 -0.316887 -0.098942 -0.433019 -0.379244 0.415028 0.549557 0.202942 -0.397688 -0.361464 -0.328695 -0.326910 0.436708 -0.308106 -0.323811 -0.480900 -0.343936 -0.259852 -0.671974 -0.673447 -0.434481 -0.093325 -0.264595 -0.268094 -0.243327 0.272550 0.209263 0.222413 0.220939 0.204468 0.191507 0.207964 0.194718 0.248801 0.266045 0.243301 0.260629 0.252507 0.213279 0.226701 0.207774 0.209186 0.208909 0.224531 0.240329 0.259319 0.229014 0.230134 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 Cl S N N C C C C C C C C C C C C C C C C C C C C C C -0.066612 0.226796 -0.316887 -0.098942 0.048794 0.064107 0.415028 0.549557 0.202942 -0.397688 -0.361464 0.067280 0.075771 0.436708 -0.059305 -0.057766 -0.237599 -0.083307 -0.007345 -0.024220 -0.030821 -0.194152 -0.093325 -0.005276 -0.039080 -0.013193 0.00000 -4.40286824e-01 6.58152963e-01 -2.20610708e-01 3.74463548e+02 -3.95163060e+01 2.45430865e+02 8.05577109e+00 5.23515419e+01 2.60668225e+02 -1.3961 -0.0017 -0.0007 0.0014 3.4067 9.6590 13.8436 19.1984 27.8632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9195 18.9138 27.8088 39.4210 50.3217 60.7493 70.7778 81.7971 89.0399 127.0202 141.3613 156.5278 172.6750 191.7140 204.1410 218.3770 232.2217 262.1680 272.5376 280.4936 291.1482 308.7409 328.7542 330.0881 349.6132 369.8658 389.4389 413.8645 433.2480 444.2268 446.8610 464.9221 481.4276 507.1485 512.7977 535.9855 549.6606 568.6663 592.2477 620.3572 629.2426 669.8594 681.7816 699.6102 724.9871 754.1172 755.6159 777.8986 784.3596 793.0622 797.6798 800.4150 818.9802 821.1351 849.2362 855.9344 879.9597 897.9057 916.5654 933.0627 949.5447 968.2916 987.7483 990.1458 1009.6643 1026.2168 1031.0873 1040.3213 1069.0399 1072.5479 1075.4966 1076.0626 1084.1774 1095.6326 1125.6420 1129.6530 1141.2229 1151.5387 1171.4218 1177.3676 1206.3378 1222.5032 1235.9677 1239.6783 1255.9952 1267.1418 1277.5992 1289.0204 1290.8167 1300.9104 1324.4230 1356.0476 1359.9470 1364.0625 1369.5585 1376.9640 1385.1811 1387.2179 1399.4384 1405.0606 1412.8667 1426.2476 1444.8527 1456.7606 1460.0745 1462.8628 1468.8217 1473.3043 1479.3388 1484.3873 1485.7212 1491.3677 1507.3191 1558.4369 1568.8615 1586.7830 1594.3176 1625.6278 2857.1707 2865.1957 2910.5310 2983.0709 2983.6251 2985.0619 3014.3975 3034.4361 3052.3292 3075.6400 3077.1677 3090.4396 3091.2197 3102.5410 3123.4599 3133.0707 3136.4678 3148.9633 3155.9891 3157.1010 3168.9755 3172.0440 3181.1806 4.0723 4.1815 4.8319 5.1619 2.9316 4.7865 3.1311 2.1163 4.9328 6.1479 2.3698 2.7310 3.3238 3.5756 1.9937 2.1963 2.2089 3.2873 2.9243 6.6610 2.4929 3.2291 5.3673 4.1886 7.1697 7.0717 3.1863 3.7508 3.2298 3.1259 3.8030 3.4891 4.0955 3.7995 4.9118 5.7557 5.5337 5.4527 4.3403 5.3410 6.7517 5.1615 5.3191 4.8874 3.3490 1.3032 2.6541 1.4141 2.7210 1.2112 1.2733 1.3430 2.1372 2.0871 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