Gaussian 09 GINC-KIMIK2025 CBGUSER 000210833 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.30709999999976 0 1 AuxInfo=1/0/N:24,7,22,23,20,21,5,6,18,19,16,17,10,3,4,12,8,14,9,13,15,11,2,1/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3/rA:49SNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s1s10;s11;s11;s1s13;s13;s15;s14;s14;s16;s17s20;s18;s19;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25491.inp" -scrdir="/scratch/" chk=000210833.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 000210833 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 12 15 3 4 8 5 25 26 6 27 28 7 29 30 7 31 32 33 34 9 35 36 10 11 12 37 38 13 14 39 40 15 16 18 19 17 20 41 21 42 22 43 23 44 21 45 46 24 47 24 48 49 1.8274 1.7596 1.5013 1.5021 1.5031 1.5374 1.1123 1.1113 1.5379 1.1113 1.1115 1.5336 1.1085 1.1048 1.5336 1.1048 1.1086 1.1063 1.1055 1.5114 1.1137 1.1165 1.5061 1.3491 1.5193 1.1173 1.1119 1.4792 1.4828 1.1082 1.1057 1.4037 1.4057 1.4035 1.4037 1.3957 1.3965 1.0894 1.3982 1.091 1.3975 1.0877 1.3968 1.0902 1.3997 1.0893 1.088 1.3985 1.0885 1.3991 1.0889 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 7 7 31 5 5 5 6 6 33 2 2 2 9 9 35 8 8 10 9 9 9 12 12 37 9 9 13 1 1 1 10 10 39 11 11 15 11 11 18 1 1 13 13 13 20 15 15 21 14 14 22 14 14 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 22 22 22 23 23 23 24 24 24 15 4 8 8 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 9 35 36 35 36 36 10 11 11 12 37 38 37 38 38 13 14 14 10 39 40 39 40 40 15 16 16 18 19 19 13 17 17 20 41 41 21 42 42 22 43 43 23 44 44 21 45 45 20 46 46 24 47 47 24 48 48 23 49 49 105.1969 110.9934 110.527 109.8075 109.9091 107.574 112.6615 109.568 109.9902 107.0359 109.7835 112.7664 107.7824 109.8627 109.4248 107.1242 111.1063 109.3455 109.6641 109.5876 110.5573 106.4643 111.106 109.6407 109.326 110.5705 109.5861 106.4968 109.863 110.177 110.2024 110.1831 110.185 106.173 110.4185 112.8773 108.2735 111.3735 107.6187 105.9991 115.9281 122.3942 121.6616 112.2032 109.7428 110.0747 109.4997 110.4982 104.5427 122.3361 123.1525 114.49 112.2667 105.4646 109.1084 111.4991 110.9048 107.3363 120.858 120.5425 118.5987 120.4452 119.6313 119.921 120.3373 118.081 121.4445 120.2284 119.6201 120.1495 119.3528 120.5162 120.1309 119.8642 119.9047 120.2308 119.8671 119.6479 120.4846 120.4431 119.7445 119.8123 119.9322 119.9891 120.0786 120.2152 119.8518 119.933 120.2227 119.8184 119.9588 119.9093 120.0626 120.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 15 15 15 12 12 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 35 35 36 36 8 8 8 11 11 11 8 8 10 10 9 9 9 37 37 37 38 38 38 9 9 14 14 9 9 13 13 11 11 16 16 11 11 15 15 11 11 19 19 11 11 18 18 1 1 13 13 13 13 41 41 15 15 42 42 14 14 43 43 14 14 44 44 16 16 45 45 18 18 47 47 19 19 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 12 15 15 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 10 39 40 13 17 5 25 26 5 25 26 6 27 28 6 27 28 9 35 36 9 35 36 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 10 11 10 11 10 11 12 37 38 12 37 38 13 14 13 14 1 39 40 1 39 40 1 39 40 15 16 15 16 18 19 18 19 1 17 1 17 20 41 20 41 22 43 22 43 23 44 23 44 21 42 21 42 21 45 21 45 20 46 20 46 24 47 24 47 24 48 24 48 17 46 17 46 23 49 23 49 22 49 22 49 -33.3862 -154.9986 89.9741 66.738 -117.4593 -59.7403 -178.9733 63.2996 178.1705 58.9376 -58.7896 59.7898 -63.0671 178.9023 -177.703 59.4401 -58.5905 -69.3341 56.0573 173.0818 167.8828 -66.7259 50.2986 57.3567 -63.7328 179.8797 175.3618 54.2723 -62.1152 -67.2401 171.6703 55.2829 -57.5262 179.9504 63.5484 67.0294 -55.494 -171.8961 -175.6248 61.8518 -54.5503 -55.0995 66.4735 -176.6914 65.8477 -172.5793 -55.7442 -177.1044 -55.5314 61.3037 55.2219 -66.3475 176.8242 177.2059 55.6366 -61.1918 -65.6997 172.7309 55.9026 -54.8229 126.6141 178.9384 0.3754 63.1637 -115.3993 -96.5784 25.3958 139.9276 81.996 -156.0297 -41.498 175.9703 -2.2504 -2.5113 179.268 -47.9115 70.1847 -170.259 -170.0242 -51.9281 67.6283 75.3448 -166.559 -47.0026 -50.6288 129.7097 127.7342 -51.9273 -80.8331 99.7433 100.8189 -78.6047 -4.0687 -179.7278 175.5992 -0.0599 179.6724 0.1829 0.0034 -179.4861 -179.587 0.2502 -0.1651 179.6722 179.6458 -0.1228 0.2191 -179.5495 -175.6012 4.3391 0.1527 -179.9071 -0.0414 -179.9145 179.4454 -0.4277 -0.1883 179.8384 179.8712 -0.1021 -0.0083 179.8945 -179.845 0.0578 -0.0999 -179.9568 179.6667 -0.1902 0.1347 -179.892 -179.9923 -0.019 0.1277 179.9697 -179.775 0.0669 -0.0734 -179.9154 179.7833 -0.0588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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= 19701 NPrTT= 98481 LenC2= 17369 LenP2D= 53867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00469 0.00488 0.00517 0.00552 0.00623 0.00766 0.00893 0.01287 0.01420 0.01543 0.01690 0.01777 0.01849 0.01938 0.02059 0.02063 0.02088 0.02090 0.02099 0.02106 0.02111 0.02112 0.02114 0.02117 0.02118 0.02122 0.02129 0.02133 0.02147 0.02393 0.02814 0.02963 0.03944 0.04261 0.04458 0.04625 0.04884 0.04998 0.05039 0.05369 0.05451 0.05536 0.05835 0.06081 0.06573 0.06643 0.06733 0.07893 0.07957 0.07982 0.08471 0.08866 0.09074 0.09149 0.09398 0.09594 0.10086 0.11404 0.11955 0.12338 0.12814 0.13678 0.15275 0.15768 0.15975 0.15996 0.15999 0.15999 0.16000 0.16003 0.16004 0.16012 0.16061 0.17571 0.18829 0.19123 0.20362 0.21173 0.21919 0.21998 0.22009 0.22450 0.22497 0.23170 0.23658 0.24348 0.24676 0.24997 0.25291 0.26285 0.27468 0.28081 0.28271 0.28812 0.29638 0.30471 0.30981 0.31555 0.31768 0.31841 0.31976 0.31998 0.32188 0.32410 0.32421 0.32451 0.32488 0.32669 0.32752 0.32766 0.32799 0.32953 0.33025 0.33061 0.33095 0.33166 0.33204 0.34468 0.34705 0.34799 0.34847 0.34907 0.34913 0.34962 0.35017 0.35063 0.35257 0.36543 0.40862 0.41542 0.41636 0.41719 0.44688 0.45248 0.45313 0.45739 0.45886 0.45980 0.46180 0.49097 0.56148 RFO step: Lambda=-3.97785794D-08. 1 2 0.00081075 0.00000029 0.00000017 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.61383 3.48597 2.80431 2.80635 2.81344 2.91409 2.09093 2.12319 2.91430 2.12181 2.09161 2.92194 2.09260 2.09220 2.92149 2.09204 2.09251 2.09773 2.09081 2.88263 2.10376 2.10055 2.87437 2.60098 2.90599 2.09431 2.08896 2.83280 2.84021 2.08557 2.08478 2.70467 2.69200 2.68617 2.68659 2.67863 2.66267 2.07065 2.66703 2.06884 2.66920 2.07000 2.66787 2.07082 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2.67241 2.07132 2.67369 2.07107 2.07083 1.79998 1.94896 1.96910 1.95338 1.93799 1.88908 1.93539 1.92575 1.90222 1.87238 1.93841 1.93981 1.88921 1.90188 1.92265 1.87073 1.93256 1.89885 1.90953 1.91175 1.93187 1.87818 1.93256 1.90931 1.89923 1.93155 1.91086 1.87929 1.92129 1.90746 1.93016 1.90755 1.92954 1.86686 1.97643 1.96012 1.85550 1.93295 1.87456 1.85634 2.00229 2.16326 2.11409 1.97886 1.88384 1.92888 1.88515 1.89506 1.88968 2.10982 2.15825 2.01508 1.94866 1.82238 1.88675 1.95417 1.93893 1.90835 2.15349 2.07603 2.05334 2.12507 2.09338 2.06408 2.15123 2.02457 2.10015 2.12772 2.06505 2.09041 2.10931 2.07228 2.10158 2.11058 2.07930 2.09308 2.11006 2.07808 2.09501 2.09027 2.09328 2.09963 2.08543 2.09297 2.10479 2.09825 2.08965 2.09526 2.09893 2.08967 2.09458 2.08427 2.09938 2.09951 -0.42736 -2.54214 1.71045 1.09585 -2.17452 -1.02543 3.14151 1.09217 3.03970 0.92346 -1.12588 1.02479 -1.09570 3.13754 -3.03186 1.13084 -0.91911 -1.20376 1.00176 3.02515 2.86372 -1.21394 0.80945 0.98369 -1.11818 3.11759 3.07825 0.97638 -1.07104 -1.15326 3.02805 0.98064 -0.98197 -3.11531 1.11904 1.16057 -0.97277 -3.02160 -3.07494 1.07491 -0.97392 -0.94233 1.15287 -3.07962 1.15184 -3.03614 -0.98545 -3.06312 -0.96792 1.08277 0.94148 -1.15367 3.07914 3.06177 0.96663 -1.08375 -1.15259 3.03545 0.98507 -0.86334 2.36803 -3.08320 0.14817 1.17979 -1.87203 -1.52186 0.56562 2.62908 1.53274 -2.66296 -0.59950 2.95543 -0.17752 -0.09089 3.05934 -0.98188 1.05445 -3.08951 -3.06862 -1.03229 1.10694 1.16906 -3.07780 -0.93857 -0.79531 2.37406 2.33832 -0.77549 -0.99282 2.18842 2.15698 -0.94496 -0.12485 -3.13231 2.98931 -0.01816 3.13129 -0.00701 0.01588 -3.12242 -3.11820 0.00046 -0.01561 3.10305 3.12637 -0.02350 0.02305 -3.12682 -3.00411 0.13193 0.01275 -3.13440 -0.00776 3.13523 3.13050 -0.00970 -0.00416 3.13901 -3.14011 0.00306 -0.00026 3.13319 -3.11874 0.01470 -0.01467 3.12992 3.13528 -0.00331 0.00158 3.14159 -3.14141 -0.00140 0.00907 -3.14146 -3.12435 0.00831 -0.00168 -3.13434 3.13690 0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.004304 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.238191e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 12 15 3 4 8 5 25 26 6 27 28 7 29 30 7 31 32 33 34 9 35 36 10 11 12 37 38 13 14 39 40 15 16 18 19 17 20 41 21 42 22 43 23 44 21 45 46 24 47 24 48 49 1.9124 1.8447 1.484 1.4851 1.4888 1.5421 1.1065 1.1235 1.5422 1.1228 1.1068 1.5462 1.1074 1.1071 1.546 1.1071 1.1073 1.1101 1.1064 1.5254 1.1133 1.1116 1.5211 1.3764 1.5378 1.1083 1.1054 1.4991 1.503 1.1036 1.1032 1.4312 1.4245 1.4215 1.4217 1.4175 1.409 1.0957 1.4113 1.0948 1.4125 1.0954 1.4118 1.0958 1.4142 1.0956 1.0956 1.4142 1.0961 1.4149 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 4 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 7 7 31 5 5 5 6 6 33 2 2 2 9 9 35 8 8 10 9 9 9 12 12 37 9 9 13 1 1 1 10 10 39 11 11 15 11 11 18 1 1 13 13 13 20 15 15 21 14 14 22 14 14 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 22 22 22 23 23 23 24 24 24 15 4 8 8 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 9 35 36 35 36 36 10 11 11 12 37 38 37 38 38 13 14 14 10 39 40 39 40 40 15 16 16 18 19 19 13 17 17 20 41 41 21 42 42 22 43 43 23 44 44 21 45 45 20 46 46 24 47 47 24 48 48 23 49 49 103.1418 111.672 112.8252 111.9194 111.0387 108.2403 110.8889 110.3364 108.9855 107.2811 111.0634 111.1425 108.2463 108.968 110.1592 107.1847 110.7275 108.7959 109.4073 109.5353 110.6891 107.6117 110.7282 109.3951 108.8152 110.6717 109.4839 107.6751 110.0825 109.2898 110.5893 109.2955 110.5552 106.9617 113.2428 112.3099 106.312 110.7426 107.4044 106.3634 114.7223 123.9428 121.1326 113.3794 107.9383 110.5174 108.0131 108.5788 108.2671 120.8878 123.6504 115.46 111.6459 104.4162 108.0995 111.9672 111.0963 109.3405 123.3857 118.9493 117.647 121.7543 119.9445 118.2639 123.2663 115.9915 120.328 121.9117 118.3165 119.7715 120.8567 118.7315 120.411 120.9268 119.1347 119.9255 120.8969 119.0662 120.0353 119.7632 119.9367 120.3 119.4856 119.9196 120.5948 120.2208 119.7285 120.049 120.2596 119.7294 120.0108 119.42 120.2848 120.2932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 15 15 15 12 12 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 35 35 36 36 8 8 8 11 11 11 8 8 10 10 9 9 9 37 37 37 38 38 38 9 9 14 14 9 9 13 13 11 11 16 16 11 11 15 15 11 11 19 19 11 11 18 18 1 1 13 13 13 13 41 41 15 15 42 42 14 14 43 43 14 14 44 44 16 16 45 45 18 18 47 47 19 19 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 12 15 15 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 10 39 40 13 17 5 25 26 5 25 26 6 27 28 6 27 28 9 35 36 9 35 36 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 10 11 10 11 10 11 12 37 38 12 37 38 13 14 13 14 1 39 40 1 39 40 1 39 40 15 16 15 16 18 19 18 19 1 17 1 17 20 41 20 41 22 43 22 43 23 44 23 44 21 42 21 42 21 45 21 45 20 46 20 46 24 47 24 47 24 48 24 48 17 46 17 46 23 49 23 49 22 49 22 -24.4528 -145.6212 98.0345 62.7703 -124.6104 -58.7474 179.9998 62.5768 174.1622 52.9094 -64.5136 58.7077 -62.7851 179.7605 -173.7131 64.7941 -52.6603 -68.9522 57.409 173.3457 164.0886 -69.5502 46.3865 56.3599 -64.0686 178.6238 176.374 55.9454 -61.3622 -66.0744 173.497 56.1894 -56.2565 -178.4908 64.1213 66.5006 -55.7337 -173.1215 -176.1776 61.5881 -55.7998 -53.9949 66.0526 -176.4536 65.9923 -173.9603 -56.4664 -175.5069 -55.4594 62.0344 53.9439 -66.1001 176.4227 175.4293 55.3853 -62.0919 -66.0346 173.9215 56.4442 -49.4193 135.7103 -176.6076 8.522 67.6437 -107.2267 -87.2024 32.4053 150.6297 87.8265 -152.5658 -34.3414 169.3438 -10.1584 -5.2118 175.286 -56.281 60.3918 -177.035 -175.846 -59.1731 63.4 66.9589 -176.3682 -53.7951 -45.5485 136.032 133.9925 -44.4269 -56.8446 125.4136 123.6286 -54.1133 -7.1622 -179.4743 171.2764 -1.0356 179.4133 -0.4009 0.9032 -178.9111 -178.6676 0.022 -0.8891 177.8004 179.1295 -1.3368 1.3095 -179.1568 -172.1197 7.5656 0.7318 -179.5829 -0.4427 179.6344 179.3689 -0.554 -0.2447 179.8512 -179.9247 0.1711 -0.0117 179.5167 -178.691 0.8374 -0.8317 179.3358 179.6391 -0.1934 0.0952 179.9987 -179.9821 -0.0787 0.514 -179.995 -179.0129 0.4781 -0.0968 -179.5877 179.7353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.30709999999976 AuxInfo=1/0/N:24,7,22,23,20,21,5,6,18,19,16,17,10,3,4,12,8,14,9,13,15,11,2,1/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3/rA:49SNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s1s10;s11;s11;s1s13;s13;s15;s14;s14;s16;s17s20;s18;s19;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286076 0.000000 6.045783 1.501289 0.000000 6.391466 1.502097 2.475070 0.000000 7.289219 2.487868 1.537420 2.929499 0.000000 7.581081 2.486975 2.928048 1.537863 2.510385 0.000000 8.168486 2.936910 2.532525 2.532865 1.533605 1.533579 0.000000 4.186828 1.503054 2.468913 2.458776 3.827592 3.820212 4.339190 0.000000 3.062091 2.475605 3.019020 3.790267 4.379946 4.949752 5.281051 1.511407 0.000000 2.784181 2.979932 3.656240 4.290444 4.664719 5.181956 5.623664 2.558031 1.506150 0.000000 3.062830 3.578502 3.726220 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3.829468 4.363987 0.000000 3.233829 2.517125 3.093260 3.817531 4.434879 4.983775 5.342286 1.525421 0.000000 2.862067 2.979721 3.633948 4.263225 4.595268 5.123718 5.563520 2.565398 1.521053 0.000000 3.285502 3.703277 3.968370 4.973893 5.398339 6.198700 6.405306 2.562415 1.376379 2.524448 0.000000 1.912357 3.975634 4.951544 4.960781 5.863201 5.872274 6.614387 3.374919 2.556313 1.537785 3.366945 0.000000 2.889265 4.964893 5.171681 6.305148 6.473483 7.438707 7.618206 3.929664 2.501995 2.934751 1.499054 3.500338 0.000000 4.487087 4.265179 4.337964 5.333134 5.856671 6.650724 6.746173 3.069086 2.538885 3.934605 1.502972 4.749258 2.538339 0.000000 1.844696 5.583689 6.045483 6.856564 7.249095 7.959681 8.332238 4.561099 3.131385 2.999935 2.580091 2.943493 1.431248 3.758106 0.000000 4.177891 5.952905 5.850095 7.340775 7.098091 8.406882 8.367438 5.027778 3.667484 4.126270 2.518686 4.841425 1.424545 3.002453 2.443353 0.000000 2.775595 6.919843 7.288482 8.225492 8.415936 9.264899 9.581587 5.961648 4.500147 4.194141 3.867618 4.025014 2.471137 4.908111 1.417468 2.808373 0.000000 5.761052 4.170423 3.844470 5.133622 5.295872 6.323465 6.154306 3.327364 3.215820 4.638245 2.555026 5.708017 3.672672 1.421457 5.000138 3.858815 6.119482 0.000000 4.726664 5.470871 5.690848 6.393150 7.224823 7.807427 8.018463 4.127908 3.649456 4.962679 2.532441 5.455491 3.091499 1.421680 4.068651 3.420352 5.051314 2.440411 0.000000 4.667683 7.219838 7.126833 8.630693 8.285779 9.649378 9.610401 6.324693 4.889666 5.063868 3.830116 5.567499 2.477246 4.358269 2.834479 1.409022 2.440653 5.229150 4.546573 0.000000 4.110737 7.644291 7.768335 9.026227 8.887865 10.039971 10.167925 6.723464 5.230817 5.094747 4.362154 5.232774 2.864181 5.157947 2.460322 2.442097 1.411334 6.222887 5.257703 1.414240 0.000000 6.935231 5.294227 4.907502 6.029706 6.275559 7.213984 6.976910 4.484297 4.569272 6.027193 3.851182 7.025971 4.849539 2.465648 6.170645 4.839384 7.210906 1.412482 2.820962 6.110413 7.193540 0.000000 6.100507 6.366089 6.455401 7.128330 7.969838 8.540978 8.663596 5.102641 4.882039 6.278648 3.835415 6.819571 4.426731 2.464863 5.443279 4.501324 6.330899 2.820160 1.411777 5.542001 6.380137 2.442825 0.000000 7.085134 6.296670 6.130776 6.972829 7.562041 8.280364 8.204625 5.257111 5.262265 6.735819 4.357496 7.511237 5.163059 2.854832 6.363080 5.118385 7.309600 2.450674 2.451136 6.255668 7.270600 1.414173 1.414861 0.000000 5.757473 2.110537 1.106472 3.401163 2.188197 3.932125 3.504629 2.654385 2.679119 3.155355 3.360388 4.629581 4.379642 3.875529 5.316920 4.926492 6.469178 3.481199 5.288974 6.153436 6.837422 4.687052 6.149966 5.906828 0.000000 6.802595 2.157206 1.123545 2.755291 2.183494 3.360971 2.828446 2.794158 3.586006 4.457704 4.202911 5.743502 5.520708 4.170260 6.551774 6.081369 7.816192 3.369416 5.452518 7.425275 8.204494 4.186337 5.990485 5.461848 1.795892 0.000000 6.932986 2.160778 2.760754 1.122812 3.365610 2.182819 2.831515 2.784675 4.257819 5.010009 5.208141 5.751982 6.645169 5.245901 7.343534 7.593414 8.739149 4.851278 6.217815 8.947030 9.461572 5.517755 6.745942 6.437974 3.756651 2.582820 0.000000 6.005865 2.111819 3.401294 1.106834 3.930297 2.186306 3.503307 2.636479 3.970087 4.297214 5.168804 4.645457 6.441044 5.616143 6.797711 7.614813 8.171053 5.655472 6.523353 8.859494 9.108389 6.560875 7.316842 7.338374 4.210430 3.752666 1.794477 0.000000 7.096979 2.767696 2.169009 3.350017 1.107357 2.820274 2.182235 4.112037 4.472692 4.258241 5.534266 5.462447 6.433989 6.248861 7.038872 7.106795 8.126857 5.889413 7.628527 8.185994 8.653331 7.005043 8.518525 8.251919 2.484176 3.093260 4.053899 4.162269 0.000000 8.109235 3.444910 2.176776 3.930142 1.107147 3.503105 2.196863 4.643953 5.102177 5.330275 5.877165 6.704915 6.883479 6.207897 7.779484 7.305092 8.872769 5.463407 7.596718 8.459970 9.186132 6.331320 8.243030 7.694399 2.528444 2.482396 4.175764 4.973596 1.787151 0.000000 8.294684 3.446031 3.929943 2.176652 3.502889 1.107058 2.196363 4.632478 5.909097 6.102690 7.106001 6.718471 8.394551 7.456916 8.893851 9.394392 10.224263 7.097163 8.529722 10.659384 11.040009 7.863795 9.173102 8.874393 4.974439 4.169295 2.478693 2.527331 3.842647 4.358382 0.000000 7.227542 2.769625 3.350959 2.169322 2.819802 1.107307 2.181325 4.105495 5.042661 4.849754 6.352976 5.473614 7.448045 7.032877 7.802515 8.471924 9.043423 6.870171 8.208611 9.624974 9.886176 7.895452 9.080560 8.945680 4.165684 4.050634 3.092394 2.481077 2.654189 3.841875 1.787761 0.000000 8.703929 3.372099 2.827791 2.828160 2.181077 2.180941 1.110071 4.611924 5.713202 6.191287 6.637635 7.278093 7.945752 6.730707 8.786623 8.623357 10.070962 5.961024 7.943823 9.926543 10.593235 6.581068 8.416704 7.809885 3.842366 2.656869 2.661128 3.842818 3.094311 2.499752 2.498846 3.093651 0.000000 9.037302 3.941040 3.505784 3.505440 2.195037 2.194392 1.106408 5.400710 6.299839 6.354233 7.389750 7.375541 8.532351 7.794183 9.198564 9.252029 10.399390 7.189028 9.090485 10.445003 10.977668 8.005732 9.747161 9.263299 4.353547 3.842872 3.844971 4.351253 2.506677 2.559656 2.558993 2.504971 1.781292 0.000000 4.934597 2.171238 2.756734 2.836803 4.217905 4.272538 4.654694 1.113260 2.183840 3.520932 2.694989 4.329364 4.185399 2.602025 5.027335 5.118108 6.418018 2.607546 3.573104 6.487657 7.048047 3.562590 4.315211 4.316517 2.993356 2.608632 2.699688 3.121787 4.731085 4.876670 4.956822 4.782925 4.637340 5.749401 0.000000 4.045433 2.093262 3.399438 2.560540 4.587455 3.986483 4.863521 1.111563 2.139355 2.852960 3.169273 3.136847 4.402197 3.720300 4.747017 5.652509 6.152291 4.193261 4.509488 6.873252 7.088762 5.246576 5.497259 5.821076 3.686867 3.739958 2.956328 2.243136 4.766396 5.506129 4.631364 4.162926 5.155853 5.858293 1.781060 0.000000 3.833294 2.437817 3.113027 3.638196 3.790710 4.246871 4.692201 2.610839 2.140147 1.108263 3.366053 2.155706 3.959716 4.635616 4.094850 5.054146 5.234022 5.084390 5.780735 6.015757 6.095576 6.458967 7.018435 7.315247 2.827455 4.098735 4.531333 3.749418 3.321443 4.613442 5.252558 3.857189 5.439646 5.396965 3.668212 2.913730 0.000000 3.087973 3.797041 4.108295 5.177580 4.975028 5.916447 6.145271 3.460714 2.171227 1.105431 2.703817 2.161013 2.624301 4.164479 2.670876 3.576209 3.624781 4.862391 5.197991 4.340576 4.363636 6.266436 6.530144 6.991018 3.370887 4.936434 5.900054 5.326376 4.551086 5.539365 6.951061 5.608909 6.790142 6.867689 4.295453 3.899239 1.793945 0.000000 2.434342 3.774151 4.997402 4.467514 5.897289 5.442006 6.400933 3.168513 2.847598 2.202845 3.811353 1.103637 4.243859 5.009006 3.785894 5.643943 4.937335 5.917710 5.644348 6.472969 6.178120 7.158438 6.929982 7.604136 4.913723 5.728825 5.248695 3.942252 5.577075 6.843790 6.160941 5.070217 7.030171 7.180881 4.114970 2.590716 2.512411 3.096633 0.000000 2.486980 4.682766 5.592378 5.628178 6.289765 6.323745 7.058068 4.328531 3.510372 2.191610 4.309281 1.103220 4.221566 5.750764 3.464994 5.450356 4.251362 6.678709 6.476240 5.983787 5.475290 8.029034 7.859063 8.553052 5.238354 6.494776 6.527138 5.301873 5.710289 7.120146 7.171843 5.750352 7.836724 7.695994 5.340227 4.100868 2.527084 2.472645 1.800436 0.000000 5.051719 5.905274 5.581856 7.266152 6.836516 8.310669 8.113919 5.054030 3.882568 4.593866 2.692376 5.527119 2.170437 2.716722 3.433268 1.095738 3.904079 3.216209 3.245010 2.172379 3.434655 4.062850 4.090709 4.447977 4.660890 5.645416 7.391099 7.670165 6.984918 6.914617 9.284554 8.496335 8.253268 9.008073 4.959731 5.822926 5.397506 4.118649 6.248583 6.208517 0.000000 2.844194 7.539507 8.038716 8.780034 9.105975 9.787620 10.216418 6.607764 5.202601 4.688673 4.744549 4.187900 3.453918 5.844261 2.167882 3.903076 1.094784 7.101019 5.924071 3.437408 2.180523 8.204679 7.210743 8.260040 7.271119 8.638113 9.365852 8.615947 8.731206 9.630749 10.718973 9.473136 10.772080 11.000075 7.152226 6.651967 5.680725 4.181113 5.058491 4.207970 4.998762 0.000000 5.996618 3.581962 2.950949 4.620666 4.319219 5.630066 5.281680 3.109113 3.072891 4.346814 2.764471 5.616440 3.918080 2.176370 5.239296 4.119457 6.373030 1.095396 3.432802 5.490434 6.486621 2.176864 3.915333 3.441939 2.540792 2.490074 4.416597 5.305183 4.934602 4.404602 6.466765 6.165731 5.127376 6.271177 2.571788 4.138535 4.596014 4.532697 5.864761 6.504212 3.466802 7.349458 0.000000 4.078535 5.915289 6.318171 6.853240 7.841355 8.292314 8.642521 4.490667 3.831838 4.937768 2.726263 5.143386 2.899707 2.176181 3.531180 3.376736 4.414728 3.432927 1.095833 4.294061 4.745944 3.916780 2.177771 3.443614 5.882211 6.227481 6.796843 6.834697 8.126837 8.298036 9.019693 8.583819 8.667574 9.704271 4.137150 4.676775 5.873344 5.152087 5.352572 6.123355 3.530350 5.180786 4.337111 0.000000 5.761990 8.027514 7.778459 9.450278 8.892731 10.430916 10.266747 7.186674 5.797524 6.029179 4.692594 6.627456 3.463716 5.010715 3.930029 2.174029 3.436961 5.696943 5.147314 1.095585 2.182621 6.421467 5.945024 6.541841 6.767256 8.002586 9.712095 9.755821 8.830762 8.946266 11.451816 10.446462 10.532945 11.078854 7.266237 7.811714 6.925551 5.258646 7.539049 7.022568 2.499866 4.349169 5.948988 4.999717 0.000000 4.945454 8.698646 8.804949 10.086112 9.874080 11.067078 11.182147 7.804250 6.304912 6.073403 5.457705 6.119178 3.959728 6.219308 3.449841 3.439239 2.175917 7.263321 6.239713 2.185760 1.095576 8.182085 7.292219 8.203367 7.850415 9.260062 10.544604 10.154438 9.591081 10.142515 12.075999 10.870737 11.632467 11.960613 8.143121 8.146231 7.046850 5.290721 7.081530 6.236038 4.345535 2.511976 7.528017 5.681952 2.524603 0.000000 7.897406 5.621017 5.013246 6.241228 6.218307 7.274573 6.849645 5.061110 5.299641 6.717116 4.728468 7.826054 5.758561 3.454226 7.117351 5.670710 8.152757 2.175321 3.916961 6.925315 8.078280 1.096095 3.438356 2.180292 4.886526 4.132069 5.623427 6.899795 7.054825 6.122034 7.872251 8.043922 6.320259 7.822229 4.121946 5.887331 7.013953 6.945312 7.942194 8.801382 4.797216 9.166090 2.502530 5.012747 7.147251 9.052584 0.000000 6.557236 7.333750 7.510079 8.036808 9.032294 9.488437 9.684644 6.009709 5.773300 7.114535 4.706161 7.492527 5.120016 3.453507 5.971129 5.157639 6.731916 3.916113 2.174591 6.021971 6.760088 3.437917 1.095968 2.180396 7.216937 7.050675 7.637559 8.134747 9.568263 9.329611 10.077148 10.020825 9.426588 10.776286 5.243265 6.275871 7.911553 7.366068 7.569730 8.522962 4.845951 7.537003 5.011267 2.503777 6.380604 7.586410 4.347238 0.000000 8.128226 7.225967 7.008686 7.790792 8.384511 9.068392 8.945253 6.241803 6.338467 7.821399 5.453298 8.587563 6.224572 3.950669 7.412000 6.092832 8.307884 3.444617 3.444880 7.154883 8.201752 2.182606 2.183316 1.095836 6.844623 6.240046 7.150146 8.169829 9.141936 8.453889 9.590214 9.802471 8.446866 9.987993 5.245511 6.775589 8.374683 8.081297 8.643871 9.636904 5.373548 9.253923 4.348163 4.349814 7.342621 9.088855 2.515675 2.515797 0.000000 0.2846111 0.1596769 0.1215004 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= 288 289 289 289 289 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 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= 19701 NPrTT= 98481 LenC2= 17197 LenP2D= 53187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1304.38601188058 -1304.51623839580 -0.130226515224 -1304.77020371292 -0.253965317122 -1304.76976046587 0.000443247056 -1304.78201310893 -0.012252643063 -1304.78317637675 -0.001163267815 -1304.78324394372 -0.000067566978 -1304.78326617973 -0.000022236009 -1304.78309922313 0.000166956602 -1304.78310894864 -0.000009725508 -1304.78310741134 0.000001537298 -1304.78310934691 -0.000001935573 -1304.78310936968 -0.000000022763 -1304.78310937066 -0.000000000980 -1304.78310937081 -0.000000000156 -1304.78310937089 -0.000000000074 -1304.78310937 16 1.299817932632e+03 -7.432057207248e+03 2.637250000514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 7.19404978e-01 -1.80512110e-01 -5.14763112e-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 16 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 1 1 -0.015580762 0.000681368 0.046984798 0.003808992 -0.015645530 0.006839816 -0.005102774 0.012963657 -0.000356788 -0.004571821 0.012888896 -0.000725500 -0.002503821 0.000497238 -0.005340493 0.004093720 0.002270834 0.004865366 0.005114812 0.001788784 -0.003522352 0.002646901 0.005975571 0.002995503 0.014307056 0.003623325 0.001652574 0.011197616 0.008721414 -0.015443263 -0.008917925 -0.007873542 -0.005567300 0.012996887 0.020637149 0.002056400 0.007067428 -0.001795482 -0.005699171 0.003079819 0.006547954 -0.000701325 -0.001638204 0.003922883 -0.008845916 0.001191977 -0.005541079 -0.003073993 -0.010749811 0.003935373 -0.001848116 0.001682867 -0.000279309 -0.003624370 -0.004881867 0.002076745 0.004366956 -0.003394765 -0.004788166 -0.010342088 -0.009777033 0.002357298 -0.002127139 0.004944785 -0.005301687 -0.007995936 -0.003983533 -0.005429700 0.008405078 0.001394311 -0.010208285 0.000442784 0.002769444 -0.001147523 0.002186584 0.001922472 -0.004462258 0.002956359 -0.000432060 -0.005499974 -0.001423761 -0.000818374 -0.001674909 -0.002108795 -0.000439263 -0.000487820 0.001758983 -0.000316304 -0.001836467 -0.001535493 0.001520361 -0.001173947 0.001326519 -0.001671285 -0.001048330 -0.000191994 -0.000680070 -0.002520648 0.000922312 0.000849535 0.000671763 -0.000586054 0.000910540 0.000636163 -0.002036972 0.003226788 0.000751662 -0.003615894 -0.003786055 -0.004968030 0.002618424 -0.002978591 -0.001112960 0.004512216 -0.001751170 -0.001524777 -0.001403077 0.001241453 -0.000185908 -0.000794542 0.001893837 -0.002732179 -0.001711544 0.000432810 0.001730283 0.002255509 0.001974015 0.003177578 -0.003705032 -0.001447585 0.002349556 0.002417021 -0.001706676 -0.001454706 -0.003998297 -0.004831510 0.001493467 -0.001605263 0.002593894 -0.002749471 -0.003786670 -0.001597479 -0.002678789 0.003872405 0.000696424 -0.005577486 0.000281532 0.046984798 0.006511215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.79921604963 -1304.79922977109 -0.000013721467 -1304.79922972757 0.000000043527 -1304.79922982646 -0.000000098895 -1304.79922983307 -0.000000006613 -1304.79922983471 -0.000000001637 -1304.79922983480 -0.000000000093 -1304.79922983475 0.000000000051 -1304.79922983 8 1.298813843437e+03 -7.356871716599e+03 2.600181036312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.070908 -13.986664 -9.933228 -9.922853 -9.918912 -9.918306 -9.915170 -9.914696 -9.913911 -9.910745 -9.910190 -9.906763 -9.905876 -9.905759 -9.905482 -9.905342 -9.904700 -9.903895 -9.903739 -9.901656 -9.894932 -9.890485 -9.889642 -9.889606 -7.671940 -5.695507 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1.066993 1.103458 1.105950 1.113119 1.120653 1.129569 1.134359 1.153091 1.154536 1.163619 1.177639 1.185900 1.190843 1.210951 1.215160 1.223488 1.226149 1.241652 1.264284 1.274558 1.317377 1.340896 1.363802 1.401724 1.422165 1.456688 1.472301 1.489358 1.516817 1.603720 5.163969 5.192886 5.264253 7.511602 22.305055 22.427748 22.490457 22.516041 22.559070 22.569477 22.575593 22.593363 22.600464 22.605187 22.613081 22.646262 22.668129 22.670312 22.680782 22.681690 22.692037 22.693701 22.701111 22.782812 22.788530 22.818426 31.556085 191.771254 121.096098 22.048934 15.954780 15.957569 15.953898 15.956555 15.958284 15.953792 15.958035 15.954212 15.954142 15.955665 15.955586 15.954756 15.956087 15.955595 15.955861 15.954209 15.954053 15.954345 15.955868 15.958642 15.957559 15.957661 18.392830 17.452460 17.460697 17.473167 1.684186 1.483052 1.497852 1.460100 1.569309 1.519057 1.633776 1.442780 1.597417 1.631715 1.640450 1.669996 1.727974 1.514821 1.411200 1.444229 1.469430 1.483977 1.521302 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3.928402 13.872445 13.849226 13.877437 29.792929 57.409343 57.405542 57.411446 57.412541 57.406148 57.405681 57.404758 57.412731 57.402493 57.400150 57.401157 57.385300 57.391031 57.378270 57.390138 57.395766 57.399453 57.397784 57.399920 57.376307 57.383989 57.410229 80.072848 495.309117 1.298813843437D+03 PT8517.900S 2017-11-20T15:22:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S 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 H H 0.218260 -0.087582 -0.341048 -0.357966 -0.416116 -0.400170 -0.401617 -0.550770 0.370233 -0.578014 -0.007573 -0.700554 0.436236 0.300737 -0.485381 -0.396868 -0.247130 -0.401614 -0.415529 -0.244449 -0.241508 -0.247382 -0.224685 -0.251304 0.216808 0.187275 0.178492 0.207762 0.204462 0.192197 0.193793 0.203304 0.193169 0.214137 0.238758 0.214088 0.269624 0.240590 0.262154 0.272622 0.255310 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1.00677 1.02475 1.02549 1.04551 1.05566 1.06067 1.06699 1.10346 1.10595 1.11312 1.12065 1.12957 1.13436 1.15309 1.15454 1.16362 1.17764 1.18590 1.19084 1.21095 1.21516 1.22349 1.22615 1.24165 1.26428 1.27456 1.31738 1.34090 1.36380 1.40172 1.42217 1.45669 1.47230 1.48936 1.51682 1.60372 5.16397 5.19289 5.26425 7.51160 22.30506 22.42775 22.49046 22.51604 22.55907 22.56948 22.57559 22.59336 22.60046 22.60519 22.61308 22.64626 22.66813 22.67031 22.68078 22.68169 22.69204 22.69370 22.70111 22.78281 22.78853 22.81843 31.55608 191.77125 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 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47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74104 1.22735 0.97798 1.00746 1.07495 0.85628 1.79555 1.80503 1.79470 0.21142 0.21016 0.21202 0.66240 0.78104 0.64482 0.50810 0.76698 0.55856 1.15941 0.83085 0.83030 0.76099 0.90927 1.19567 0.90167 0.08064 0.38153 0.03248 1.17433 0.81419 0.73047 0.63398 0.92756 0.89313 0.80804 0.14076 0.17034 0.06033 1.17434 0.81420 0.73165 0.62650 0.82017 0.91789 0.88752 0.05099 0.18605 0.14390 1.17429 0.81422 0.72301 0.63023 0.85911 0.90697 0.89343 0.06313 0.18446 0.15662 1.17429 0.81422 0.72359 0.62549 0.89115 0.89958 0.86841 0.12710 0.17682 0.09283 1.17430 0.81428 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0.83146 0.21370 0.05409 0.21631 1.17440 0.81413 0.75401 0.52938 0.89664 0.85019 0.86117 0.05744 0.11971 0.18174 1.17442 0.81415 0.75494 0.53762 0.91266 0.84449 0.84632 0.15985 0.10666 0.09312 1.17441 0.81413 0.75358 0.52722 0.85096 0.91880 0.83628 0.17941 0.01997 0.16384 1.17442 0.81413 0.75471 0.52773 0.84953 0.91972 0.83485 0.14679 0.02865 0.17508 1.17442 0.81416 0.75429 0.54129 0.83988 0.93605 0.82582 0.10392 0.14265 0.11577 0.51694 0.25969 0.51045 0.31803 0.51057 0.32014 0.51722 0.27416 0.51219 0.28438 0.51369 0.29390 0.51384 0.29338 0.51233 0.28553 0.51299 0.29731 0.51559 0.26905 0.51257 0.24069 0.51194 0.26827 0.50437 0.23272 0.51089 0.23875 0.51176 0.23166 0.51245 0.22004 0.51539 0.23197 0.51409 0.22999 0.51795 0.22638 0.51495 0.23255 0.51588 0.25569 0.51561 0.25420 0.51645 0.25786 0.51609 0.25790 0.51601 0.25602 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 S 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 H H 0.164161 -0.082809 -0.353133 -0.353218 -0.405465 -0.393468 -0.400850 -0.540915 0.328214 -0.580426 0.074447 -0.657144 0.378347 0.280985 -0.448638 -0.384110 -0.237592 -0.424197 -0.396269 -0.238810 -0.244221 -0.238594 -0.225602 -0.248253 0.223372 0.171524 0.169289 0.208622 0.203435 0.192402 0.192780 0.202137 0.189698 0.215358 0.246743 0.219792 0.262912 0.250362 0.256589 0.267516 0.252645 0.255921 0.255677 0.252501 0.228428 0.230190 0.225684 0.226007 0.227974 0.00000 7.38470741e-01 -2.16400553e-01 -5.27524443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8770 -0.5500 -1.3408 2.3714 -140.4690 -143.3101 -150.9174 1.5732 3.9192 0.2918 4.4298 1.5888 -6.0186 1.5732 3.9192 0.2918 -13.8257 -89.4712 -47.7322 3.6638 -9.5683 -36.1911 11.5009 -26.3363 -6.8947 16.6260 -7267.9922 -3633.5981 -1332.6944 -272.9390 327.3148 -187.2014 -156.1576 241.8507 -122.8795 -1928.4378 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-0.000002978 0.000003761 0.000016515 310.30709999999976 AuxInfo=1/0/N:24,7,22,23,20,21,5,6,18,19,16,17,10,3,4,12,8,14,9,13,15,11,2,1/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3/rA:49SNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s1s10;s11;s11;s1s13;s13;s15;s14;s14;s16;s17s20;s18;s19;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210833 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H25NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.30709999999976 0 1 AuxInfo=1/0/N:24,7,22,23,20,21,5,6,18,19,16,17,10,3,4,12,8,14,9,13,15,11,2,1/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3/rA:49SNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s1s10;s11;s11;s1s13;s13;s15;s14;s14;s16;s17s20;s18;s19;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11325.inp" -scrdir="/scratch/" chk=000210833-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 000210833 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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| 0.000362 0.000090 0.069954 0.024649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.442646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.0775816226 298 688 298 90 90 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 0 310.30709999999976 AuxInfo=1/0/N:24,7,22,23,20,21,5,6,18,19,16,17,10,3,4,12,8,14,9,13,15,11,2,1/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3/rA:49SNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s1s10;s11;s11;s1s13;s13;s15;s14;s14;s16;s17s20;s18;s19;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.336284 0.000000 6.214781 1.483979 0.000000 6.350442 1.485059 2.456681 0.000000 7.362242 2.494639 1.542068 2.932997 0.000000 7.481585 2.495986 2.933531 1.542182 2.534269 0.000000 8.181594 2.943756 2.540978 2.540886 1.546226 1.545986 0.000000 4.297240 1.488810 2.476462 2.464279 3.837039 3.829468 4.363987 0.000000 3.233829 2.517124 3.093260 3.817530 4.434879 4.983775 5.342286 1.525421 0.000000 2.862067 2.979720 3.633948 4.263225 4.595268 5.123718 5.563520 2.565398 1.521053 0.000000 3.285503 3.703277 3.968370 4.973893 5.398339 6.198700 6.405307 2.562415 1.376380 2.524449 0.000000 1.912357 3.975634 4.951545 4.960782 5.863202 5.872275 6.614388 3.374919 2.556314 1.537784 3.366945 0.000000 2.889265 4.964892 5.171680 6.305147 6.473483 7.438706 7.618206 3.929664 2.501995 2.934751 1.499054 3.500338 0.000000 4.487087 4.265179 4.337964 5.333134 5.856671 6.650724 6.746173 3.069086 2.538885 3.934605 1.502971 4.749257 2.538339 0.000000 1.844696 5.583688 6.045484 6.856564 7.249096 7.959682 8.332239 4.561099 3.131386 2.999935 2.580092 2.943492 1.431247 3.758106 0.000000 4.177892 5.952905 5.850095 7.340776 7.098091 8.406883 8.367439 5.027779 3.667485 4.126271 2.518686 4.841426 1.424546 3.002453 2.443353 0.000000 2.775594 6.919843 7.288483 8.225493 8.415937 9.264900 9.581587 5.961649 4.500148 4.194142 3.867618 4.025014 2.471138 4.908111 1.417468 2.808374 0.000000 5.761052 4.170423 3.844470 5.133621 5.295872 6.323465 6.154306 3.327364 3.215820 4.638245 2.555026 5.708017 3.672672 1.421457 5.000138 3.858815 6.119483 0.000000 4.726664 5.470871 5.690848 6.393150 7.224823 7.807427 8.018463 4.127908 3.649456 4.962679 2.532440 5.455491 3.091499 1.421680 4.068651 3.420351 5.051314 2.440411 0.000000 4.667682 7.219837 7.126832 8.630693 8.285779 9.649378 9.610401 6.324693 4.889666 5.063869 3.830116 5.567499 2.477246 4.358268 2.834478 1.409022 2.440653 5.229149 4.546573 0.000000 4.110736 7.644290 7.768334 9.026227 8.887865 10.039971 10.167925 6.723464 5.230817 5.094747 4.362154 5.232774 2.864182 5.157946 2.460322 2.442097 1.411334 6.222887 5.257703 1.414240 0.000000 6.935232 5.294227 4.907502 6.029706 6.275559 7.213984 6.976910 4.484297 4.569273 6.027194 3.851182 7.025971 4.849540 2.465648 6.170646 4.839385 7.210907 1.412483 2.820963 6.110414 7.193541 0.000000 6.100507 6.366089 6.455401 7.128330 7.969838 8.540978 8.663596 5.102641 4.882039 6.278648 3.835415 6.819571 4.426731 2.464864 5.443279 4.501324 6.330899 2.820160 1.411778 5.542001 6.380137 2.442825 0.000000 7.085134 6.296670 6.130776 6.972829 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4.340576 4.363636 6.266436 6.530144 6.991018 3.370887 4.936433 5.900055 5.326377 4.551086 5.539365 6.951061 5.608910 6.790142 6.867689 4.295453 3.899239 1.793945 0.000000 2.434343 3.774151 4.997402 4.467513 5.897289 5.442006 6.400932 3.168512 2.847598 2.202844 3.811353 1.103638 4.243858 5.009006 3.785895 5.643944 4.937335 5.917709 5.644348 6.472969 6.178120 7.158438 6.929983 7.604135 4.913722 5.728825 5.248695 3.942252 5.577075 6.843791 6.160941 5.070217 7.030170 7.180881 4.114969 2.590716 2.512411 3.096634 0.000000 2.486980 4.682766 5.592378 5.628178 6.289766 6.323746 7.058068 4.328532 3.510372 2.191610 4.309282 1.103220 4.221565 5.750763 3.464994 5.450356 4.251362 6.678709 6.476239 5.983787 5.475290 8.029034 7.859064 8.553052 5.238355 6.494776 6.527138 5.301873 5.710289 7.120146 7.171844 5.750353 7.836725 7.695995 5.340227 4.100869 2.527085 2.472645 1.800437 0.000000 5.051719 5.905273 5.581856 7.266152 6.836516 8.310668 8.113919 5.054030 3.882568 4.593866 2.692376 5.527119 2.170437 2.716721 3.433268 1.095738 3.904079 3.216209 3.245010 2.172379 3.434655 4.062850 4.090709 4.447976 4.660890 5.645415 7.391099 7.670165 6.984917 6.914617 9.284554 8.496335 8.253268 9.008073 4.959731 5.822925 5.397505 4.118648 6.248583 6.208516 0.000000 2.844193 7.539506 8.038715 8.780034 9.105975 9.787619 10.216417 6.607764 5.202600 4.688673 4.744549 4.187900 3.453917 5.844260 2.167881 3.903076 1.094783 7.101019 5.924070 3.437407 2.180523 8.204679 7.210743 8.260039 7.271118 8.638112 9.365852 8.615946 8.731205 9.630748 10.718972 9.473136 10.772079 11.000075 7.152225 6.651966 5.680724 4.181112 5.058491 4.207970 4.998761 0.000000 5.996618 3.581962 2.950949 4.620666 4.319220 5.630066 5.281681 3.109113 3.072891 4.346814 2.764470 5.616439 3.918079 2.176369 5.239295 4.119456 6.373030 1.095395 3.432801 5.490433 6.486620 2.176865 3.915333 3.441939 2.540792 2.490074 4.416597 5.305183 4.934602 4.404601 6.466765 6.165732 5.127376 6.271178 2.571788 4.138534 4.596014 4.532697 5.864761 6.504212 3.466802 7.349457 0.000000 4.078536 5.915288 6.318171 6.853240 7.841355 8.292314 8.642521 4.490667 3.831839 4.937768 2.726262 5.143386 2.899707 2.176181 3.531180 3.376736 4.414728 3.432927 1.095833 4.294061 4.745944 3.916780 2.177771 3.443613 5.882211 6.227480 6.796843 6.834697 8.126837 8.298035 9.019693 8.583819 8.667574 9.704272 4.137150 4.676775 5.873344 5.152087 5.352572 6.123355 3.530349 5.180785 4.337110 0.000000 5.761990 8.027514 7.778459 9.450278 8.892731 10.430916 10.266748 7.186675 5.797525 6.029180 4.692594 6.627456 3.463716 5.010715 3.930029 2.174029 3.436961 5.696943 5.147315 1.095585 2.182620 6.421469 5.945025 6.541842 6.767257 8.002586 9.712095 9.755822 8.830762 8.946266 11.451817 10.446463 10.532946 11.078855 7.266237 7.811714 6.925551 5.258646 7.539049 7.022568 2.499867 4.349169 5.948988 4.999717 0.000000 4.945453 8.698645 8.804949 10.086112 9.874080 11.067077 11.182147 7.804250 6.304912 6.073403 5.457705 6.119177 3.959728 6.219307 3.449840 3.439239 2.175917 7.263320 6.239712 2.185760 1.095576 8.182085 7.292219 8.203366 7.850415 9.260061 10.544604 10.154438 9.591081 10.142515 12.075999 10.870738 11.632467 11.960613 8.143120 8.146231 7.046849 5.290721 7.081530 6.236037 4.345535 2.511976 7.528016 5.681952 2.524603 0.000000 7.897406 5.621017 5.013246 6.241229 6.218307 7.274574 6.849645 5.061110 5.299641 6.717117 4.728468 7.826054 5.758561 3.454226 7.117351 5.670709 8.152757 2.175321 3.916961 6.925315 8.078280 1.096095 3.438356 2.180292 4.886527 4.132069 5.623427 6.899795 7.054826 6.122034 7.872252 8.043922 6.320260 7.822229 4.121947 5.887331 7.013953 6.945312 7.942194 8.801382 4.797215 9.166090 2.502530 5.012747 7.147251 9.052583 0.000000 6.557236 7.333749 7.510078 8.036807 9.032293 9.488436 9.684644 6.009709 5.773300 7.114535 4.706161 7.492527 5.120016 3.453507 5.971129 5.157639 6.731916 3.916113 2.174591 6.021970 6.760088 3.437917 1.095967 2.180396 7.216937 7.050674 7.637558 8.134746 9.568263 9.329610 10.077148 10.020825 9.426587 10.776286 5.243264 6.275870 7.911553 7.366068 7.569730 8.522962 4.845950 7.537003 5.011266 2.503777 6.380604 7.586410 4.347237 0.000000 8.128226 7.225967 7.008686 7.790792 8.384511 9.068392 8.945253 6.241803 6.338467 7.821399 5.453298 8.587563 6.224572 3.950669 7.412000 6.092832 8.307884 3.444617 3.444880 7.154883 8.201752 2.182606 2.183315 1.095837 6.844623 6.240046 7.150146 8.169829 9.141936 8.453889 9.590214 9.802471 8.446866 9.987994 5.245511 6.775588 8.374684 8.081297 8.643870 9.636904 5.373548 9.253922 4.348164 4.349813 7.342622 9.088854 2.515675 2.515797 0.000000 C22H25NS 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 0 310.30709999999976 AuxInfo=1/0/N:24,7,22,23,20,21,5,6,18,19,16,17,10,3,4,12,8,14,9,13,15,11,2,1/E:(3,4)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.3/rA:49SNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s1s10;s11;s11;s1s13;s13;s15;s14;s14;s16;s17s20;s18;s19;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2846111 0.1596769 0.1215004 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= 19701 NPrTT= 98481 LenC2= 17197 LenP2D= 53187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1304.41802451888 -1304.53314503682 -0.115120517940 -1304.77848679680 -0.245341759981 -1304.77836200691 0.000124789885 -1304.79702401148 -0.018662004567 -1304.79902525454 -0.002001243062 -1304.79912719344 -0.000101938896 -1304.79915521421 -0.000028020767 -1304.79931693650 -0.000161722297 -1304.79932872516 -0.000011788659 -1304.79932686774 0.000001857427 -1304.79932919238 -0.000002324640 -1304.79932923073 -0.000000038352 -1304.79932923169 -0.000000000964 -1304.79932923177 -0.000000000076 -1304.79932923178 -0.000000000011 -1304.79932923184 -0.000000000064 -1304.79932923 17 1.298813219063e+03 -7.356870816851e+03 2.600180686934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 939523304 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= 780000000 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= 1.87D-14 1.00D-09 XBig12= 5.36D+02 1.27D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.42D+02 2.36D+00. 147 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.05D-01 5.05D-02. 147 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.05D-04 9.55D-04. 87 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.73D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 5.12D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.95D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.009 -1.647 275.049 -12.421 12.102 199.594 529.263 -9.021 506.899 -19.395 48.364 382.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9242.200S 2017-11-20T16:00:57.000+01:00 -88.07090 -13.98672 -9.93324 -9.92286 -9.91891 -9.91831 -9.91518 -9.91470 -9.91393 -9.91076 -9.91021 -9.90676 -9.90588 -9.90576 -9.90548 -9.90534 -9.90470 -9.90390 -9.90374 -9.90166 -9.89493 -9.89048 -9.88964 -9.88961 -7.67194 -5.69550 -5.69039 -5.68078 -0.84031 -0.79226 -0.77408 -0.74765 -0.71897 -0.71477 -0.68819 -0.67729 -0.67404 -0.67072 -0.66296 -0.62197 -0.60627 -0.57401 -0.55876 -0.55337 -0.54255 -0.54142 -0.52716 -0.51101 -0.48805 -0.47995 -0.45938 -0.43744 -0.43674 -0.42574 -0.41955 -0.40540 -0.40384 -0.39810 -0.39354 -0.38743 -0.38623 -0.38087 -0.37278 -0.36950 -0.36561 -0.36257 -0.35704 -0.35138 -0.34082 -0.33349 -0.32730 -0.32091 -0.32001 -0.31052 -0.30801 -0.30193 -0.29826 -0.29618 -0.28385 -0.27855 -0.27197 -0.26972 -0.26705 -0.24425 -0.23038 -0.22812 -0.22402 -0.19100 -0.18159 -0.16369 -0.05999 -0.04696 -0.03990 -0.03311 0.00545 0.02825 0.03085 0.07865 0.08471 0.09003 0.09658 0.10103 0.10275 0.10669 0.11296 0.11706 0.11923 0.12244 0.12693 0.13199 0.13408 0.13647 0.14223 0.14487 0.14843 0.15259 0.15476 0.15755 0.15896 0.16511 0.17123 0.17690 0.18356 0.18880 0.19215 0.19350 0.19964 0.20354 0.20768 0.20918 0.21060 0.21502 0.21851 0.22353 0.22511 0.23394 0.23877 0.24200 0.24777 0.25486 0.26009 0.26579 0.26716 0.27888 0.28095 0.28920 0.29146 0.29712 0.30067 0.30696 0.31083 0.31250 0.32256 0.33024 0.33196 0.33634 0.34505 0.35176 0.35372 0.35756 0.36341 0.36490 0.36753 0.37104 0.37358 0.38304 0.38626 0.38999 0.39447 0.40235 0.40454 0.41072 0.41589 0.42187 0.42512 0.42791 0.43045 0.43574 0.43893 0.44514 0.45115 0.45542 0.46179 0.46591 0.47188 0.47770 0.48719 0.49544 0.49944 0.50356 0.51793 0.52903 0.53033 0.54045 0.55727 0.56740 0.57198 0.57995 0.58695 0.59674 0.59907 0.61103 0.61972 0.62240 0.62807 0.63552 0.64609 0.64992 0.67100 0.68024 0.69126 0.70292 0.72740 0.75005 0.75402 0.78100 0.81101 0.82373 0.82878 0.85110 0.85949 0.88342 0.90217 0.90472 0.91304 0.91825 0.92768 0.93883 0.94310 0.95360 0.96141 0.98393 0.98618 1.00162 1.00678 1.02474 1.02548 1.04549 1.05565 1.06066 1.06698 1.10345 1.10592 1.11310 1.12065 1.12956 1.13435 1.15307 1.15453 1.16361 1.17762 1.18589 1.19083 1.21093 1.21515 1.22348 1.22614 1.24165 1.26428 1.27452 1.31737 1.34089 1.36376 1.40170 1.42215 1.45669 1.47230 1.48934 1.51680 1.60368 5.16398 5.19292 5.26426 7.51161 22.30505 22.42775 22.49045 22.51604 22.55907 22.56947 22.57559 22.59336 22.60046 22.60518 22.61307 22.64626 22.66813 22.67031 22.68078 22.68169 22.69203 22.69370 22.70111 22.78281 22.78853 22.81841 31.55603 191.77126 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 S 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 H H 0.164461 -0.082853 -0.353159 -0.353137 -0.405558 -0.393735 -0.400577 -0.541345 0.328773 -0.580462 0.073968 -0.657268 0.379166 0.281100 -0.449522 -0.384266 -0.237441 -0.424103 -0.396370 -0.238718 -0.244294 -0.238577 -0.225617 -0.248258 0.223389 0.171561 0.169281 0.208640 0.203464 0.192408 0.192815 0.202213 0.189638 0.215345 0.246811 0.219873 0.262971 0.250309 0.256599 0.267541 0.252645 0.255880 0.255594 0.252535 0.228385 0.230219 0.225680 0.226016 0.227984 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 S N C C C C C C C C C C C C C C C C C C C C C C 0.164461 -0.082853 0.041791 0.024784 -0.009687 0.001293 0.004405 -0.074661 0.328773 -0.067181 0.073968 -0.133128 0.379166 0.281100 -0.449522 -0.131621 0.018439 -0.168510 -0.143835 -0.010333 -0.014075 -0.012897 0.000398 -0.020275 0.00000 7.42447952e-01 3.45784352e-01 4.46205711e-01 3.09009428e+02 -1.64653556e+00 2.75049360e+02 -1.24214230e+01 1.21021936e+01 1.99593775e+02 -2.9979 -0.0008 0.0011 0.0017 7.6453 16.3731 33.4847 38.8723 46.1251 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 33.4123 38.8317 46.1084 55.8137 59.4642 68.0897 93.4864 104.4109 136.1837 149.8716 196.3207 206.6746 215.4181 242.3758 255.6934 271.9676 309.1432 321.8299 349.5701 368.5690 374.7967 395.2836 406.0588 410.6604 440.7458 453.2311 455.9414 486.9699 508.2750 542.4213 570.4256 598.5909 614.6979 618.9004 627.7902 661.5581 672.4661 705.4735 714.0765 748.8630 763.2868 766.3147 776.5719 806.7722 813.4822 850.6641 854.1305 858.0277 878.4028 896.2637 897.6582 923.7600 929.3458 953.6896 956.5021 962.2691 977.3079 988.4303 988.9881 993.1810 994.5618 998.8053 1023.9171 1024.8199 1038.7452 1045.1012 1052.0986 1077.9566 1081.1383 1102.4898 1112.9626 1120.0379 1123.6578 1149.7142 1151.2406 1168.2487 1170.8819 1171.7084 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