Gaussian 09 GINC-KIMIK2029 CBGUSER 000125507 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.19689999999986 0 1 AuxInfo=1/0/N:25,24,26,23,20,22,16,21,19,15,14,17,18,10,7,9,8,11,12,13,6,4,3,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s5s14;s7s15;s2s4;s3s6s14;s8s17;s3s16;s9s19;s10s21;s4s22;s20;s23;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s7;s8;s9;s10;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19517.inp" -scrdir="/scratch/" chk=000125507.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125507 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 32 16 16 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 5 11 12 13 14 17 18 20 17 23 15 18 26 16 43 19 44 21 45 22 46 50 15 18 27 16 28 20 29 19 30 31 21 32 24 33 22 34 23 35 25 36 37 38 39 40 41 42 47 48 49 1.6324 1.6313 1.451 1.451 1.4244 1.4269 1.4303 1.436 1.4303 1.4359 1.4251 1.427 1.4194 1.4296 0.9718 1.4244 0.9725 1.4251 0.9724 1.4297 0.9724 0.9859 1.5285 1.5318 1.0998 1.5323 1.0975 1.5349 1.0938 1.5319 1.0969 1.0959 1.5285 1.0971 1.5246 1.0968 1.5322 1.097 1.5348 1.0961 1.5247 1.0971 1.0941 1.0957 1.0954 1.0958 1.0953 1.0941 1.0935 1.0946 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 12 14 18 17 1 18 16 19 21 22 1 2 2 2 15 15 18 5 5 5 14 14 16 7 7 7 15 15 20 2 2 2 4 4 19 3 3 3 6 6 14 8 8 8 17 17 21 3 3 3 16 16 24 9 9 9 19 19 22 10 10 10 21 21 23 4 4 4 22 22 25 20 20 20 37 37 38 23 23 23 40 40 41 6 6 6 47 47 48 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 12 13 12 13 13 17 20 23 15 26 43 44 45 46 50 15 18 27 18 27 27 14 16 28 16 28 28 15 20 29 20 29 29 4 19 30 19 30 30 6 14 31 14 31 31 17 21 32 21 32 32 16 24 33 24 33 33 19 22 34 22 34 34 21 23 35 23 35 35 22 25 36 25 36 36 37 38 39 38 39 39 40 41 42 41 42 42 47 48 49 48 49 49 103.6041 107.3912 109.0341 107.5276 107.9093 120.1517 111.3533 113.6089 113.6075 119.6274 111.3551 107.6956 107.433 107.4649 107.3702 115.2914 109.3723 110.159 109.9478 110.7324 106.8585 109.7141 109.3475 110.0825 107.7217 110.707 108.8868 110.0331 109.7238 109.929 107.4784 110.4523 111.501 107.6882 111.9231 110.0942 109.9036 110.55 107.3295 106.8766 111.9174 110.5498 107.4347 110.0954 107.6375 109.0887 110.1629 109.3738 107.488 110.7245 109.6393 109.3888 110.5411 107.3052 109.0706 112.4182 109.3996 108.0128 109.3442 110.0866 106.905 110.7157 109.5548 110.1537 109.7176 109.9333 106.4553 110.4516 109.9804 110.2233 110.5441 107.3032 108.6694 112.4128 109.6874 108.1096 111.3224 110.0961 111.5037 108.4748 108.9214 106.3538 110.0634 111.5243 111.2937 106.3663 108.4693 108.9568 111.6763 110.8055 107.9973 110.1647 107.8939 108.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 5 12 13 17 17 17 14 14 14 20 20 20 18 18 18 23 23 23 17 17 17 1 1 1 26 26 26 18 18 18 43 43 43 44 44 44 45 45 45 46 46 46 2 2 2 18 18 18 27 27 27 2 2 2 15 15 15 27 27 27 5 5 5 14 14 14 28 28 28 7 7 7 15 15 15 29 29 29 2 2 2 4 4 4 30 30 30 8 8 8 17 17 17 32 32 32 3 3 3 16 16 16 33 33 33 9 9 9 19 19 19 34 34 34 10 10 10 21 21 21 35 35 35 4 4 4 22 22 22 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 5 5 11 11 11 14 14 14 17 17 17 18 18 18 20 20 20 17 17 17 23 23 23 15 15 15 18 18 18 26 26 26 16 16 16 19 19 19 21 21 21 22 22 22 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 15 15 15 50 50 50 15 18 27 4 19 30 6 14 31 16 24 33 2 19 30 22 25 36 14 16 28 3 14 31 47 48 49 15 20 29 17 21 32 19 22 34 21 23 35 5 16 28 5 16 28 5 16 28 3 6 31 3 6 31 3 6 31 7 20 29 7 20 29 7 20 29 3 24 33 3 24 33 3 24 33 8 21 32 8 21 32 8 21 32 9 22 34 9 22 34 9 22 34 37 38 39 37 38 39 37 38 39 10 23 35 10 23 35 10 23 35 4 25 36 4 25 36 4 25 36 40 41 42 40 41 42 40 41 42 -173.6097 -60.0003 71.6708 -46.9348 -160.4459 68.5861 148.486 -89.5883 31.4437 -87.7739 148.8489 31.3829 -62.9224 60.1947 179.1288 -60.2264 176.8644 60.0945 -62.9199 60.1998 176.4158 -60.23 176.8669 60.1929 178.1676 -60.0035 59.9794 -56.622 -179.9959 61.2057 66.37 -56.85 -175.1552 56.6874 178.3449 -64.7187 178.541 56.6217 -62.0472 -179.7341 -57.8939 61.7469 56.3445 177.9998 -62.6249 -65.0066 173.5413 52.4514 173.4131 51.9611 -69.1289 53.9685 -67.4836 171.4264 -176.1984 -52.0298 65.8758 -55.0821 69.0864 -173.008 62.6299 -173.2015 -55.2959 -51.5287 -172.8722 67.4289 69.489 -51.8544 -171.5533 -170.1018 68.5547 -51.1442 -66.3171 53.5644 173.5591 54.9046 174.786 -65.2192 176.8777 -63.2409 56.7539 -52.0204 69.0951 -170.1153 -176.1954 -55.0799 65.7097 67.3073 -171.5772 -50.7876 -65.0024 173.537 51.8532 173.4166 51.9559 -69.7279 52.4784 -68.9822 169.334 178.7462 -60.9201 56.8808 57.0042 177.338 -64.8611 -63.7911 56.5427 174.3435 -51.5279 -172.8722 65.2472 69.4942 -51.8501 -173.7307 -169.1748 69.4809 -52.3997 -66.3154 53.5621 173.8721 54.9008 174.7783 -64.9117 176.6382 -63.4844 56.8257 -60.9995 56.8088 178.7139 177.2595 -64.9322 56.973 56.042 173.8503 -64.2446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 21736 NPrTT= 109428 LenC2= 18469 LenP2D= 56034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.55D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 84 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00351 0.00402 0.00549 0.00578 0.00676 0.00761 0.00842 0.00868 0.00981 0.01103 0.01122 0.01285 0.01348 0.01392 0.01473 0.01688 0.02595 0.02922 0.03014 0.03271 0.03961 0.04235 0.04352 0.04645 0.04743 0.04818 0.04878 0.04992 0.05147 0.05300 0.05361 0.05578 0.05638 0.05711 0.05726 0.05744 0.05823 0.06147 0.06275 0.06626 0.06756 0.07005 0.07142 0.07379 0.07669 0.07825 0.08112 0.08274 0.08470 0.09013 0.09081 0.09858 0.10156 0.10512 0.10700 0.11006 0.11315 0.12611 0.13787 0.14116 0.14806 0.15168 0.15486 0.15678 0.15835 0.15950 0.15980 0.16009 0.16019 0.16031 0.16111 0.16141 0.16322 0.16339 0.16740 0.16843 0.17272 0.17447 0.17826 0.18382 0.18716 0.19307 0.19663 0.19821 0.20167 0.20384 0.21166 0.22951 0.23394 0.24878 0.26945 0.27203 0.28122 0.28830 0.29175 0.29520 0.29715 0.29893 0.30336 0.31109 0.32272 0.32381 0.33770 0.33896 0.33998 0.34032 0.34056 0.34063 0.34140 0.34170 0.34190 0.34240 0.34244 0.34291 0.34296 0.34344 0.34388 0.34421 0.34460 0.34583 0.34731 0.36932 0.38536 0.39156 0.39233 0.39993 0.40495 0.41229 0.41484 0.41758 0.42182 0.42562 0.43222 0.44808 0.52289 0.52597 0.52744 0.53083 0.53672 0.59761 0.88425 1.24937 3.31161 RFO step: Lambda=-7.27349072D-08. 1 2 0.00092942 0.00000050 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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1.94513 1.91207 1.90185 1.92574 1.94933 1.89110 1.88371 1.91948 1.91006 1.96266 1.86352 1.84553 1.95889 1.96196 1.92466 1.83068 1.86934 1.94475 1.93364 1.87475 1.95676 1.94288 1.91579 1.87859 1.89348 1.94551 1.85068 1.88093 1.97530 1.87057 1.93967 1.83546 1.90893 1.93925 1.93548 1.90798 1.93458 1.91533 1.91466 1.92227 1.94519 1.89986 1.86597 1.91606 1.86916 1.85324 1.98242 1.89470 1.94378 1.92623 1.92100 1.91885 1.89621 1.89298 1.90814 1.93490 1.92819 1.90738 1.91926 1.88746 1.88546 1.94103 1.93161 1.84743 1.90508 1.92240 1.91578 -2.25356 -0.23898 2.07338 0.86247 -1.07217 2.82098 1.38201 -2.79786 -0.76605 -1.94124 2.30002 0.11044 -1.02514 1.05951 -3.14107 -0.97070 -3.12753 1.07726 -0.97520 1.09556 -3.09832 -1.00210 3.12138 1.04283 2.38965 -1.82022 0.31123 -1.20061 2.96597 0.84868 1.03188 -1.08882 3.11963 0.85810 2.99550 -1.22246 3.09663 0.99060 -1.13410 2.66650 -1.53723 0.60408 0.67011 2.81277 -1.42115 -1.19766 3.04691 0.88970 3.00790 0.96928 -1.18792 0.95711 -1.08151 3.04448 3.08402 -1.05918 1.06511 -1.04810 1.09189 -3.06702 1.02282 -3.12038 -0.99610 -0.80682 -2.91567 1.29496 1.21256 -0.89629 -2.96884 -2.92949 1.24485 -0.82771 -1.24099 0.84335 2.98798 0.87381 2.95814 -1.18042 2.95075 -1.24809 0.89653 -1.13167 1.00005 3.05767 3.07462 -1.07685 0.98077 1.06008 -3.09139 -1.03377 -1.11991 3.10166 0.96349 3.08118 1.01956 -1.11861 1.03283 -1.02879 3.11623 -3.07630 -0.98348 1.11945 1.06886 -3.12151 -1.01858 -1.03699 1.05583 -3.12443 -0.80523 -2.92972 1.29965 1.21122 -0.91327 -2.96708 -2.94932 1.20937 -0.84444 -1.25452 0.83743 3.00984 0.87036 2.96231 -1.14846 2.94452 -1.24671 0.92570 -1.07060 1.06160 3.13382 3.09421 -1.05678 1.01545 0.94853 3.08072 -1.13024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.004040 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.308091e-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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 5 11 12 13 14 17 18 20 17 23 15 18 26 16 43 19 44 21 45 22 46 50 15 18 27 16 28 20 29 19 30 31 21 32 24 33 22 34 23 35 25 36 37 38 39 40 41 42 47 48 49 1.9011 1.7443 1.617 1.5976 1.4685 1.4402 1.4554 1.494 1.4801 1.5065 1.4809 1.4535 1.4706 1.4632 0.9939 1.457 0.9916 1.4857 0.9895 1.4602 0.9957 1.0823 1.5407 1.5433 1.1065 1.5493 1.1066 1.5446 1.1128 1.536 1.1019 1.1069 1.534 1.1099 1.527 1.1098 1.5495 1.1061 1.5423 1.1146 1.5272 1.107 1.1048 1.1032 1.1008 1.1027 1.1013 1.1045 1.1061 1.1089 1.1006 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 11 11 12 14 18 17 1 18 16 19 21 22 1 2 2 2 15 15 18 5 5 5 14 14 16 7 7 7 15 15 20 2 2 2 4 4 19 3 3 3 6 6 14 8 8 8 17 17 21 3 3 3 16 16 24 9 9 9 19 19 22 10 10 10 21 21 23 4 4 4 22 22 25 20 20 20 37 37 38 23 23 23 40 40 41 6 6 6 47 47 48 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 12 13 12 13 13 17 20 23 15 26 43 44 45 46 50 15 18 27 18 27 27 14 16 28 16 28 28 15 20 29 20 29 29 4 19 30 19 30 30 6 14 31 14 31 31 17 21 32 21 32 32 16 24 33 24 33 33 19 22 34 22 34 34 21 23 35 23 35 35 22 25 36 25 36 36 37 38 39 38 39 39 40 41 42 41 42 42 47 48 49 48 49 49 95.2908 106.9903 109.0507 112.4543 108.8998 121.0026 117.7926 113.065 114.4049 115.5835 112.8526 106.796 107.2517 110.0617 106.2369 107.2901 113.6251 106.6904 110.0886 109.2965 109.3887 107.5476 106.0595 107.8509 110.6337 110.8394 109.86 111.4455 109.5573 108.9676 110.3367 111.6864 108.3527 107.9261 109.9807 109.4358 112.4574 106.7656 105.7375 112.24 112.414 110.2772 104.8936 107.1036 111.4231 110.7869 107.414 112.113 111.3199 109.7675 107.6367 108.4874 111.4669 106.0337 107.7666 113.1762 107.1782 111.14 105.1615 109.3728 111.1105 110.8958 109.3203 110.8447 109.7384 109.7008 110.1375 111.4547 108.857 106.9091 109.7822 107.0971 106.1841 113.5794 108.5587 111.3718 110.3644 110.067 109.9409 108.6448 108.459 109.3283 110.8626 110.4778 109.2836 109.9639 108.1442 108.0299 111.2113 110.6704 105.8495 109.157 110.1445 109.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 5 12 13 17 17 17 14 14 14 20 20 20 18 18 18 23 23 23 17 17 17 1 1 1 26 26 26 18 18 18 43 43 43 44 44 44 45 45 45 46 46 46 2 2 2 18 18 18 27 27 27 2 2 2 15 15 15 27 27 27 5 5 5 14 14 14 28 28 28 7 7 7 15 15 15 29 29 29 2 2 2 4 4 4 30 30 30 8 8 8 17 17 17 32 32 32 3 3 3 16 16 16 33 33 33 9 9 9 19 19 19 34 34 34 10 10 10 21 21 21 35 35 35 4 4 4 22 22 22 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 5 5 11 11 11 14 14 14 17 17 17 18 18 18 20 20 20 17 17 17 23 23 23 15 15 15 18 18 18 26 26 26 16 16 16 19 19 19 21 21 21 22 22 22 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 15 15 15 50 50 50 15 18 27 4 19 30 6 14 31 16 24 33 2 19 30 22 25 36 14 16 28 3 14 31 47 48 49 15 20 29 17 21 32 19 22 34 21 23 35 5 16 28 5 16 28 5 16 28 3 6 31 3 6 31 3 6 31 7 20 29 7 20 29 7 20 29 3 24 33 3 24 33 3 24 33 8 21 32 8 21 32 8 21 32 9 22 34 9 22 34 9 22 34 37 38 39 37 38 39 37 38 39 10 23 35 10 23 35 10 23 35 4 25 36 4 25 36 4 25 36 40 41 42 40 41 42 40 41 -129.0872 -13.6588 118.8188 49.3971 -61.4458 161.6185 79.1385 -160.3507 -43.9399 -111.1865 131.8274 6.3667 -58.7383 60.7035 -179.9721 -55.6254 -179.2002 61.7138 -55.864 62.7767 -177.5154 -57.4137 178.8487 59.7529 136.9443 -104.2639 17.8567 -68.8109 169.914 48.6082 59.1015 -62.4083 178.7184 49.1331 171.5965 -70.0777 177.4497 56.7837 -64.9518 152.7744 -88.0827 34.6065 38.3751 161.1428 -81.4473 -68.642 174.5568 50.9534 172.3271 55.5259 -68.0775 54.8192 -61.982 174.4146 176.7114 -60.6742 61.0323 -60.041 62.5734 -175.7201 58.6193 -178.7663 -57.0598 -46.2173 -167.0464 74.2088 69.4762 -51.3529 -170.0977 -167.8356 71.3353 -47.4095 -71.0994 48.3199 171.2059 50.0726 169.4919 -67.6221 169.0708 -71.5098 51.3761 -64.8481 57.2885 175.1817 176.1564 -61.707 56.1862 60.7378 -177.1256 -59.2324 -64.1653 177.7146 55.2033 176.541 58.4209 -64.0904 59.1778 -58.9424 178.5464 -176.2721 -56.3615 64.1277 61.2323 -178.8571 -58.3679 -59.4308 60.4798 -179.031 -46.1277 -167.8516 74.4733 69.4031 -52.3208 -169.9959 -168.9752 69.3009 -48.3742 -71.8848 47.9747 172.444 49.8609 169.7204 -65.8103 168.7053 -71.4352 53.0341 -61.3161 60.8487 179.5791 177.3114 -60.5238 58.2065 54.3746 176.5393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,20,22,16,21,19,15,14,17,18,10,7,9,8,11,12,13,6,4,3,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s5s14;s7s15;s2s4;s3s6s14;s8s17;s3s16;s9s19;s10s21;s4s22;s20;s23;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s7;s8;s9;s10;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.376263 0.000000 5.330169 3.678306 0.000000 5.254471 2.367599 5.269702 0.000000 1.632396 2.864133 4.149802 3.797837 0.000000 5.530001 2.773822 2.367596 4.974077 4.319742 0.000000 3.455573 4.315674 2.922943 5.205557 2.762573 4.556123 0.000000 7.066348 2.773821 5.206269 3.678360 5.623956 3.570560 6.814705 0.000000 7.848375 4.319643 7.680220 4.149714 6.653908 6.064452 8.582600 2.864016 0.000000 7.454880 4.556223 7.924604 2.923051 6.251492 7.048453 8.084265 4.315731 2.762522 0.000000 1.631320 5.063593 6.638801 5.278551 2.564886 6.785340 4.584196 7.667048 7.918083 7.105958 0.000000 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4.205502 4.907316 2.412767 3.774589 3.677422 3.478805 4.469991 5.390099 2.490568 3.246790 4.649361 0.000000 5.287375 2.416605 1.455392 4.707560 3.782681 1.453506 3.630890 4.370587 6.099793 6.891222 5.960262 5.150891 6.435197 1.543253 2.515329 2.932604 3.745517 0.000000 5.498226 2.430118 5.826730 2.421082 4.523937 5.049594 6.189904 1.456959 2.398490 3.043726 4.690428 5.882762 6.843013 3.639237 4.682295 6.022482 1.535984 4.579365 0.000000 5.130998 4.291695 1.494047 6.075790 3.823097 2.917489 2.448706 6.457432 8.392171 8.749268 6.385861 5.034440 5.772454 2.944691 2.560228 1.544624 5.390151 2.460511 6.577681 0.000000 6.146160 2.868926 6.310322 2.883099 5.410865 4.984853 7.169253 2.481676 1.485697 2.462027 5.389990 6.149234 7.637356 4.295059 5.315268 6.730524 2.511242 4.907443 1.534044 7.096399 0.000000 5.718199 3.447336 7.060782 2.494156 5.479324 5.442712 7.655130 3.842710 2.477016 1.460221 4.815039 5.548710 7.236478 4.898751 5.535779 7.060261 2.964054 5.651199 2.539674 7.587388 1.549523 0.000000 4.276897 2.891784 6.397237 1.506461 4.292017 4.786797 6.668934 4.296604 3.840857 2.455472 3.541053 4.018966 5.821101 4.163865 4.419196 5.965228 2.510543 5.084934 2.946067 6.649584 2.554985 1.542301 0.000000 6.271699 5.713991 2.413330 7.495835 4.980332 4.301400 2.858782 7.615748 9.744264 10.208295 7.610599 6.291665 6.618338 4.302106 3.924942 2.564005 6.744599 3.749274 7.895156 1.526998 8.504757 9.073130 8.151589 0.000000 4.307891 4.272045 7.577376 2.440152 4.945373 5.912137 7.535180 5.717254 5.014713 2.875940 3.424005 3.909947 5.717171 5.378066 5.277288 6.776487 3.804079 6.351524 4.304353 7.601217 3.925452 2.568122 1.527154 9.088651 0.000000 6.760480 4.052151 2.997161 6.125781 5.709422 1.470647 5.676284 6.041486 6.919003 7.794544 7.539033 6.051643 7.998996 3.753850 4.299720 4.613804 5.487110 2.436350 6.100342 3.650374 5.821961 6.365843 5.914702 4.731805 7.036535 0.000000 4.443798 2.120663 2.673423 3.855231 2.602852 3.359120 2.723282 3.405020 5.778244 6.319481 4.804786 4.971581 5.422790 1.106518 2.174877 2.795318 2.673442 2.153071 3.668771 3.282726 4.636523 5.420542 4.823452 4.377694 6.058404 4.564790 0.000000 2.806792 2.721216 3.398177 3.638955 2.138357 2.600154 3.422013 5.502096 6.780794 6.386144 3.908668 2.372776 4.030509 2.181000 1.106595 2.208734 3.567859 2.821581 4.974594 2.923802 5.314943 5.303067 4.065845 4.368552 4.774083 3.984500 3.090566 0.000000 3.550880 4.669547 3.445106 5.637447 2.798516 4.120654 2.123923 7.057864 8.890912 8.589197 5.100626 3.648438 3.822617 3.489516 2.173524 1.112767 5.377411 3.880405 6.831169 2.163834 7.481280 7.620977 6.378705 2.887802 6.971848 5.212740 3.834135 2.452251 0.000000 3.793273 2.121491 4.909864 2.071177 2.562983 4.720101 4.325001 2.700817 4.593470 4.444328 3.259430 4.604334 4.923547 2.564451 3.148943 4.367633 1.101919 4.002644 2.203332 5.295148 3.489368 3.958738 3.417769 6.515025 4.510045 6.060487 2.358605 3.748239 5.102894 0.000000 6.174043 2.683088 2.042408 5.073874 4.594169 2.124408 4.386585 3.899830 5.660554 6.888393 6.636718 6.102598 7.358931 2.195277 3.487934 3.927157 3.920112 1.106871 4.391898 3.373608 4.666012 5.663842 5.394938 4.454957 6.790208 2.636556 2.479536 3.841358 4.931074 4.237229 0.000000 5.708258 3.369794 6.783200 2.597168 4.937886 6.078302 6.782230 2.128486 2.605978 2.681532 4.596547 6.261456 6.950521 4.508023 5.379910 6.729874 2.150383 5.593830 1.109895 7.445467 2.159850 2.752886 3.241754 8.738318 4.333241 7.180057 4.432556 5.695832 7.476474 2.509245 5.452566 0.000000 5.207052 4.479816 2.115628 6.190190 4.208225 2.567174 3.384138 6.915677 8.528704 8.769956 6.538554 4.762782 5.947503 3.352514 2.830574 2.151800 5.686884 2.709742 6.882737 1.109848 7.186167 7.529363 6.536714 2.187668 7.391280 3.149681 3.973898 2.754596 2.397829 5.769080 3.683549 7.786120 0.000000 6.272014 2.543258 5.616642 3.336599 5.405407 4.140207 6.900661 2.701558 2.148176 3.417944 5.811160 6.093358 7.800596 3.888339 5.007345 6.338917 2.777470 4.182568 2.167874 6.485946 1.106148 2.200998 2.892476 7.888815 4.343759 4.823461 4.364823 4.939691 7.120590 3.800116 3.872676 3.076652 6.502000 0.000000 6.410472 4.088486 7.482374 3.429089 6.263654 5.599943 8.376547 4.646609 2.838663 2.120208 5.645704 5.983500 7.966711 5.520104 6.139686 7.639576 3.906128 6.042506 3.490035 8.020279 2.181702 1.114614 2.149664 9.525640 2.878068 6.327204 6.164771 5.750128 8.161027 4.955832 6.029112 3.801264 7.827905 2.457270 0.000000 4.262385 2.505210 5.675848 2.103415 4.146733 3.836474 6.296012 4.482325 4.224953 3.398313 3.978177 3.700872 5.858190 3.676536 3.915515 5.412226 2.718738 4.354482 3.342918 5.914585 2.828279 2.165823 1.106951 7.438694 2.188523 4.907181 4.524430 3.393520 5.819805 3.678919 4.733385 3.929561 5.681673 2.723624 2.411571 0.000000 6.263269 6.391077 3.391795 7.953253 5.236841 4.971044 3.192547 8.467069 10.535770 10.771045 7.755583 6.240491 6.402027 4.999504 4.304982 2.832068 7.363966 4.606362 8.623252 2.174022 9.232773 9.661339 8.610303 1.104779 9.399283 5.438751 5.139624 4.632973 2.717231 7.100894 5.421319 9.417694 2.529382 8.654846 10.108005 7.900221 0.000000 7.209089 6.221001 2.619395 8.185164 5.903124 4.439797 3.881156 8.037038 10.080351 10.752093 8.518507 7.087569 7.649766 4.883034 4.718272 3.514246 7.371054 4.001908 8.407985 2.169087 8.898095 9.541362 8.716825 1.103243 9.717114 4.517017 5.008255 5.054892 3.866694 7.243938 4.544886 9.323161 2.530818 8.176482 9.905490 7.926046 1.793603 0.000000 6.468409 5.866655 2.682458 7.619915 5.010123 4.892539 2.502532 7.436779 9.796045 10.345521 7.692634 6.747740 6.711022 4.406797 4.170817 2.801367 6.750079 4.039460 7.847456 2.165666 8.624353 9.297689 8.437129 1.100821 9.429507 5.418815 4.201733 4.843697 3.281241 6.370027 4.608184 8.629978 3.096276 8.087267 9.850089 7.831193 1.789549 1.798023 0.000000 3.526177 4.424171 7.379916 2.700636 4.491583 5.801337 7.101330 6.265352 5.943335 3.919006 2.908564 2.980935 4.871885 5.283111 4.869708 6.278439 4.089956 6.287210 4.916033 7.191172 4.726993 3.522117 2.178932 8.638172 1.102749 6.989720 6.009012 4.278077 6.316562 4.644237 6.889429 5.006911 6.934573 5.021922 3.839832 2.506904 8.831824 9.320410 9.022801 0.000000 4.669678 4.867419 8.316533 2.690331 5.361630 6.817328 8.025756 5.870398 5.081540 2.556626 3.416878 4.581805 5.933377 5.993967 5.928943 7.425945 4.092075 7.102298 4.417655 8.364580 4.195516 2.832840 2.172943 9.823351 1.101253 7.987555 6.526267 5.568355 7.636539 4.660525 7.487332 4.164205 8.253303 4.844737 3.309002 3.100485 10.138201 10.506474 10.073222 1.805015 0.000000 5.229956 4.937165 8.157244 3.407903 5.889385 6.256402 8.397813 6.362951 5.230432 3.152852 4.486130 4.575810 6.638762 6.097238 6.045272 7.526482 4.646984 6.884213 4.974176 8.212471 4.273606 2.797602 2.160161 9.721248 1.104531 7.215665 6.863982 5.414629 7.698889 5.463805 7.278619 5.061443 7.884360 4.590332 2.667385 2.549603 10.032560 10.269924 10.145154 1.787359 1.784857 0.000000 3.660419 4.417123 3.846829 5.198485 2.208614 5.064895 0.993864 5.969450 8.283737 8.131525 4.629123 4.623649 3.756875 3.240940 2.523385 1.992304 4.631577 4.177452 5.963054 3.295850 7.043635 7.423861 6.388685 3.817967 7.147037 6.310212 2.863121 3.503419 2.425870 3.911404 4.923852 6.413253 4.115425 6.924841 8.225006 6.163378 4.031558 4.859650 3.464099 6.689385 7.530577 8.082268 0.000000 7.268705 3.729988 6.278888 4.399750 5.995427 5.885224 7.023800 0.991553 2.466919 4.439874 6.554633 7.701804 8.522922 4.624566 5.975572 7.068850 3.271814 5.171511 1.990676 7.352028 2.619911 4.062917 4.822197 8.488806 6.211086 6.636519 4.360174 6.422290 8.034116 3.616844 4.570929 2.403911 7.786707 2.921277 4.771614 5.071297 9.374292 8.846952 8.301237 6.879823 6.292787 6.761531 6.941908 0.000000 8.181652 4.720618 7.748031 4.881929 7.429532 6.367900 8.992332 3.579512 0.989473 3.339297 7.366458 8.090827 9.680383 6.064035 7.225481 8.567880 4.502409 6.357977 3.234213 8.726840 2.048147 2.895035 4.310519 10.081367 5.450917 6.841655 6.342805 7.194508 9.371324 5.397191 5.849711 3.573652 8.779271 2.300851 2.879038 4.531143 10.894929 10.324721 10.200427 6.397809 5.624019 5.486475 8.944551 3.110723 0.000000 7.074062 4.962794 8.607968 3.748628 6.828855 7.238205 8.996184 4.213804 2.172345 0.995709 5.812690 7.184484 8.451986 6.382904 7.129312 8.630984 4.091764 7.229743 3.094814 9.241032 2.443629 1.984127 3.278811 10.672156 3.856221 8.129342 6.647310 7.066865 9.247453 4.834970 7.076901 2.667589 9.313107 3.452764 2.493171 4.114872 11.308491 11.167506 10.758913 4.901973 3.538388 4.057102 8.660213 4.058964 2.750100 0.000000 7.196973 4.774469 2.696126 6.927483 6.055271 2.136181 5.521774 6.704202 7.859436 8.784851 8.139233 6.555973 8.284589 4.165188 4.589898 4.527932 6.209170 2.714701 6.898741 3.275568 6.772182 7.377553 6.862506 4.058582 7.970481 1.106075 4.838021 4.397427 5.094720 6.639025 2.949842 7.976416 2.798272 5.794460 7.397987 5.872233 4.775990 3.648282 4.795532 7.841205 8.911402 8.206137 6.284231 7.329831 7.813229 9.119218 0.000000 7.412119 4.137527 3.459844 6.289482 6.249225 2.131616 6.259459 5.643788 6.387518 7.620903 7.991708 6.799100 8.719874 4.059268 4.925457 5.357202 5.516258 2.733388 5.853174 4.429381 5.470928 6.203373 6.023159 5.461275 7.267128 1.108903 4.747759 4.724774 6.081734 6.156488 2.466677 6.958092 4.111814 4.406510 6.121533 5.085599 6.281884 5.190175 6.010087 7.383160 8.165863 7.407842 6.872471 6.105239 6.214629 7.825262 1.805008 0.000000 6.953186 4.593114 3.941589 6.396295 6.175822 2.063518 6.403053 6.747777 7.263315 7.918235 7.757114 6.008495 8.222608 4.469408 4.796350 5.191867 5.987885 3.347516 6.617195 4.319082 6.147562 6.465533 5.964999 5.415154 6.923045 1.100558 5.397936 4.238356 5.613985 6.656249 3.650184 7.665195 3.585566 5.152222 6.269407 4.887739 5.968280 5.201828 6.217567 6.839274 7.943116 6.957319 6.984095 7.317512 7.110675 8.312181 1.809164 1.807318 0.000000 2.309944 3.348997 6.287003 1.433991 2.669869 5.475008 5.360197 4.822718 5.550937 4.039882 1.082270 3.004373 3.604252 3.946061 3.616958 4.991502 2.524457 5.353586 3.676497 6.176689 4.308919 3.774847 2.559062 7.505831 2.754672 6.891994 4.280285 3.630984 5.238125 2.539205 5.920280 3.647623 6.315699 4.749944 4.645849 3.073053 7.789614 8.331058 7.605839 2.521259 2.832129 3.845539 4.762242 5.594178 6.288513 4.847758 7.580488 7.235502 7.130784 0.000000 0.2369506 0.1500541 0.1106886 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= 304 304 304 304 304 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 109428 LenC2= 18608 LenP2D= 56260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.76D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1807.60727593587 -1807.78945418337 -0.182178247506 -1807.93743333532 -0.147979151943 -1805.11595567798 2.821477657337 -1808.13345063234 -3.017494954356 -1808.20412087733 -0.070670244997 -1808.39151459766 -0.187393720329 -1808.43069546275 -0.039180865087 -1808.43466220891 -0.003966746164 -1808.43579120322 -0.001128994305 -1808.43584138361 -0.000050180392 -1808.43584855170 -0.000007168086 -1808.43611072155 -0.000262169856 -1808.43611440632 -0.000003684764 -1808.43611334014 0.000001066182 -1808.43611480403 -0.000001463898 -1808.43611485763 -0.000000053593 -1808.43611485984 -0.000000002213 -1808.43611486017 -0.000000000330 -1808.43611486013 0.000000000044 -1808.43611486024 -0.000000000109 -1808.43611486 21 1.804239240902e+03 -1.042340607293e+04 3.727188830732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. 1.30890092e+00 7.67246883e-02 3.75338287e-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 50 16 8 8 8 8 8 8 8 8 8 8 8 8 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 0.047367534 -0.001831472 -0.006870781 0.010647090 -0.005708859 0.017434382 0.002936298 0.017843223 -0.023101736 -0.008994892 0.007443143 -0.024657242 0.065326081 0.014511358 -0.058600519 0.003530833 -0.027192823 0.014835568 -0.003602004 0.014957961 -0.023153212 -0.024643426 0.016488490 0.002516469 0.023563206 0.024346081 -0.005471320 0.002467102 -0.005472354 -0.028159602 0.049043887 -0.050631799 -0.011487031 0.004757470 0.016869876 0.157036412 -0.148131396 -0.019730949 -0.081714668 -0.010646863 -0.015887333 0.000804517 -0.012121678 0.037284408 0.021180212 -0.005717987 0.007512401 0.005931168 0.013288106 0.018553031 -0.001209787 0.006257878 -0.001128926 -0.001809078 0.012053819 -0.007546722 0.009906176 -0.017390806 -0.009803917 -0.000643042 -0.021872422 -0.017498937 -0.004592165 -0.007807913 -0.001160536 0.005033782 0.012689704 -0.020773911 0.005432273 0.000466826 0.003860096 -0.005623846 -0.002104980 0.001176506 -0.006557953 -0.003083147 0.020133188 0.010157257 -0.002578414 0.002916202 -0.007228173 0.000123310 0.004806964 0.006414586 -0.003892342 -0.002698770 0.012920772 -0.001828384 -0.001401456 -0.008958778 -0.000152469 0.005050709 -0.010743078 0.005159612 -0.008022310 -0.010726968 0.002406057 -0.001818510 0.010624699 -0.012814399 -0.003145899 0.001141293 -0.004773168 -0.009417972 0.013232278 -0.003273986 0.001035626 0.009553528 -0.003778331 -0.003980597 0.003093468 -0.000871528 0.005686510 0.003067737 0.001917996 -0.004841475 -0.003190763 -0.006379804 -0.002138015 -0.000589951 0.005310198 0.002828244 -0.000768452 0.003035067 -0.003915837 0.004282284 -0.000505494 -0.016535708 -0.003127894 0.012192280 0.007637597 0.008585071 0.009279864 -0.005400545 0.015272414 0.013238207 0.010466202 0.004404006 -0.008107287 0.003090816 -0.004774566 0.002561320 0.007138456 -0.007351564 0.002930739 -0.000743060 0.005737582 0.002522634 -0.003208396 -0.007485766 0.157036412 0.023815099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1808.56983112931 -1808.56985209466 -0.000020965348 -1808.56985020744 0.000001887220 -1808.56985221370 -0.000002006260 -1808.56985248915 -0.000000275453 -1808.56985249686 -0.000000007709 -1808.56985251260 -0.000000015736 -1808.56985251289 -0.000000000295 -1808.56985251305 -0.000000000156 -1808.56985251299 0.000000000059 -1808.56985251 10 1.801319815386e+03 -1.039984447695e+04 3.717904952525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.977347 2.787577 2.949756 2.960444 2.920153 2.969230 2.806901 2.940666 2.852377 2.858991 2.889212 2.891958 2.961236 2.834557 2.681986 2.934517 2.767960 2.922082 2.803745 2.847193 2.767226 2.805716 2.972103 2.857315 2.796551 2.842477 2.991007 3.019577 3.077198 3.182066 3.057135 3.164212 3.180186 3.273386 3.387667 3.680637 3.813937 4.249555 3.967255 3.752688 3.673248 4.472449 4.827905 5.029005 4.912948 5.043456 5.114601 5.104609 5.164239 5.287138 5.406808 13.833943 13.827985 13.868307 29.616970 57.414103 57.415750 57.406471 57.398707 57.404452 57.407587 57.402849 57.379501 57.393080 57.376772 57.390384 57.388475 57.385272 105.856379 105.855389 105.849658 105.849017 105.847653 105.847317 105.843074 105.845508 105.845064 105.843862 105.844313 105.842066 495.148423 1.801319815386D+03 PT78478.100S Sun Jul 2 15:16:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O O O O O O 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 1.301477 -0.233265 -0.217837 -0.216685 -0.485374 -0.229918 -0.409365 -0.426903 -0.437725 -0.411397 -0.557717 -0.479003 -0.493061 -0.012045 -0.194883 -0.170691 -0.085449 -0.068164 -0.100723 -0.020221 -0.257571 -0.178208 -0.003858 -0.738767 -0.745262 -0.514100 0.269389 0.311459 0.266246 0.237282 0.227537 0.246665 0.229351 0.266068 0.206629 0.237817 0.212407 0.225927 0.265156 0.210134 0.267976 0.208278 0.351834 0.361010 0.352598 0.344190 0.226897 0.212054 0.235334 0.414476 0.00000 -18.80310 -18.80256 -18.79947 -18.78433 -18.77963 -18.77775 -18.77440 -18.76168 -10.03061 -10.01127 -9.98599 -9.98375 -9.98084 -9.98015 -9.97780 -9.97493 -9.96606 -9.96174 -9.94973 -9.89758 -9.88418 -7.93236 -5.95191 -5.95138 -5.94982 -1.03402 -1.00907 -0.98502 -0.97980 -0.95834 -0.95075 -0.94497 -0.94095 -0.92711 -0.92354 -0.91995 -0.91727 -0.75061 -0.74472 -0.72542 -0.71821 -0.66000 -0.65248 -0.63321 -0.62947 -0.61202 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1.17420 0.81431 0.72535 0.70547 0.86532 0.91521 0.94549 0.15146 0.19276 0.23589 1.17418 0.81430 0.72309 0.72064 0.94837 0.85342 0.93201 0.21249 0.12408 0.22777 1.17436 0.81429 0.74893 0.66906 0.96232 0.82672 0.84125 0.19787 0.12825 0.13981 0.50883 0.22762 0.50256 0.17756 0.51308 0.27178 0.51276 0.20306 0.51476 0.23996 0.50865 0.24757 0.51435 0.25930 0.51038 0.21652 0.51408 0.28871 0.51135 0.22859 0.50854 0.28368 0.50897 0.26785 0.50556 0.22705 0.50675 0.24625 0.50465 0.23080 0.50752 0.27499 0.47797 0.15550 0.48061 0.15991 0.48379 0.15364 0.47613 0.16064 0.51117 0.25404 0.51248 0.27767 0.51364 0.25199 0.41838 0.13547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O O O O O O 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 1.178964 -0.274015 -0.235842 -0.408529 -0.450936 -0.279214 -0.445568 -0.445631 -0.469421 -0.442103 -0.546514 -0.500843 -0.464420 0.008163 -0.198706 -0.083740 -0.006925 -0.111701 -0.058003 -0.004572 -0.281751 -0.066488 0.013587 -0.725443 -0.730369 -0.502855 0.263557 0.319874 0.215136 0.284179 0.245288 0.243780 0.226353 0.273099 0.197209 0.260064 0.207771 0.223185 0.267384 0.246994 0.264545 0.217491 0.366527 0.359475 0.362571 0.363227 0.234787 0.209856 0.234373 0.446147 0.00000 1.95238944e+00 2.46660141e+00 2.00438508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9625 6.2695 5.0946 9.4809 -146.7858 -180.5436 -161.5266 6.5728 -1.1229 2.7841 16.1662 -17.5916 1.4254 6.5728 -1.1229 2.7841 85.2421 186.9686 164.4759 59.6725 103.4125 105.3489 31.3174 56.6264 108.7362 -6.1536 -6653.3959 -4396.1163 -1451.9077 629.4114 -160.3648 311.3502 -364.4852 -187.8944 -256.0691 -1935.0208 -1423.4623 -989.8948 -42.6337 -107.2698 89.8790 0 -1808.5698525 4.926E-9 2.055E-5 12.0191847,-13.0789085,1.0597238,4.8867303,-0.8348827,2.0698906 C01 [X(C13H24O12S1)] 1.9523894 2.4666014 2.0043851 @ -0.000111894 -0.000020421 -0.000018801 -0.000040680 -0.000008473 -0.000000593 -0.000039556 -0.000010495 -0.000003251 -0.000016903 0.000041667 -0.000024045 -0.000019579 -0.000019070 0.000050641 -0.000005187 0.000011193 -0.000006088 0.000023509 -0.000009023 -0.000007112 0.000013191 -0.000031650 -0.000000258 -0.000009528 -0.000006768 -0.000003397 -0.000002421 -0.000009758 -0.000007587 0.000093856 0.000046136 0.000001505 0.000007213 -0.000004236 0.000028449 0.000048510 0.000042096 0.000034598 0.000034343 0.000017092 0.000029293 0.000011101 -0.000019498 -0.000052776 -0.000007696 0.000006946 0.000009665 0.000022785 -0.000056603 0.000002331 0.000030965 -0.000015789 0.000004996 -0.000006704 0.000025192 -0.000016747 0.000025159 0.000030958 -0.000002486 0.000012443 -0.000000850 -0.000006044 -0.000019061 -0.000011392 0.000002568 0.000026998 -0.000000690 0.000014577 -0.000005914 0.000005438 -0.000006879 -0.000008372 0.000006418 0.000000190 0.000000204 -0.000005318 -0.000007550 -0.000001689 -0.000004108 -0.000001712 0.000005950 0.000010027 0.000003048 0.000004887 -0.000001460 0.000003555 -0.000004230 -0.000004418 0.000001098 -0.000001822 0.000004311 -0.000004023 -0.000003627 -0.000007281 -0.000007659 -0.000005059 0.000005723 0.000001872 -0.000002454 0.000004178 -0.000003894 0.000007525 0.000007958 -0.000001950 -0.000004995 0.000000381 -0.000002802 0.000000477 0.000004602 0.000001310 0.000004398 0.000004469 -0.000000949 0.000000137 -0.000000592 0.000001221 -0.000002527 0.000003244 0.000012185 -0.000004449 -0.000001989 0.000004208 -0.000005061 0.000000015 0.000001468 -0.000017012 0.000005071 0.000001015 -0.000003760 -0.000005689 -0.000000086 0.000002868 -0.000005153 -0.000003022 0.000001549 -0.000005101 0.000005038 0.000003854 0.000009182 -0.000006676 0.000003857 0.000011233 -0.000006027 0.000006738 0.000009105 -0.000005888 -0.000042338 -0.000046807 -0.000006526 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,20,22,16,21,19,15,14,17,18,10,7,9,8,11,12,13,6,4,3,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s5s14;s7s15;s2s4;s3s6s14;s8s17;s3s16;s9s19;s10s21;s4s22;s20;s23;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s7;s8;s9;s10;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000125507 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C13H24O12S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.19689999999986 0 1 AuxInfo=1/0/N:25,24,26,23,20,22,16,21,19,15,14,17,18,10,7,9,8,11,12,13,6,4,3,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s5s14;s7s15;s2s4;s3s6s14;s8s17;s3s16;s9s19;s10s21;s4s22;s20;s23;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s7;s8;s9;s10;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14857.inp" -scrdir="/scratch/" chk=000125507-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 000125507 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 32 16 16 16 16 16 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000533 0.000095 0.133453 0.024213 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.291945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3072.0498320786 316 732 316 107 107 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 50 50 50 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 0 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,20,22,16,21,19,15,14,17,18,10,7,9,8,11,12,13,6,4,3,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s5s14;s7s15;s2s4;s3s6s14;s8s17;s3s16;s9s19;s10s21;s4s22;s20;s23;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s7;s8;s9;s10;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202345 0.000000 5.777068 3.711442 0.000000 3.407558 2.392000 5.870931 0.000000 1.901116 2.981068 4.201505 3.160149 0.000000 5.336496 2.778210 2.417447 4.804517 4.258998 0.000000 4.265049 4.411730 3.031673 5.609407 2.722836 4.563549 0.000000 6.356237 2.860192 5.465757 3.691571 5.019350 5.150352 6.063002 0.000000 7.530020 4.237979 7.469379 4.178404 6.767179 6.253144 8.412580 2.880527 0.000000 6.241742 4.555782 8.257217 3.026804 6.178705 6.811577 8.501659 4.373174 2.759003 0.000000 1.744252 4.210199 6.714921 2.514388 2.695962 6.094366 5.344034 5.753579 6.616524 4.983080 0.000000 1.617043 4.268582 5.740031 3.712817 2.832964 4.758903 4.950073 6.826724 7.600968 6.296879 2.794964 0.000000 1.597584 5.622189 6.640429 4.855720 2.854684 6.606108 4.498010 7.594882 8.977999 7.628612 2.720280 2.797921 0.000000 4.035453 1.468528 2.461013 3.442289 2.414373 2.411166 3.045659 3.683983 5.591255 5.960903 4.531718 4.229983 5.214905 0.000000 2.870327 2.518694 2.921077 3.649529 1.480895 2.886738 2.461521 5.007700 6.720786 6.527652 3.876058 3.039762 3.922406 1.540711 0.000000 3.751207 3.869094 2.511403 5.164633 2.449483 3.468761 1.463233 6.101396 8.087299 8.059231 5.047379 3.975483 4.288004 2.544102 1.549291 0.000000 4.029886 1.440169 4.905565 1.480135 3.011775 4.205502 4.907315 2.412768 3.774588 3.677422 3.478805 4.469992 5.390099 2.490568 3.246790 4.649362 0.000000 5.287376 2.416605 1.455392 4.707561 3.782681 1.453506 3.630890 4.370587 6.099793 6.891223 5.960263 5.150892 6.435197 1.543254 2.515329 2.932605 3.745518 0.000000 5.498227 2.430118 5.826730 2.421082 4.523937 5.049595 6.189904 1.456959 2.398489 3.043726 4.690429 5.882762 6.843013 3.639237 4.682296 6.022483 1.535985 4.579366 0.000000 5.130998 4.291695 1.494047 6.075790 3.823096 2.917489 2.448705 6.457432 8.392171 8.749268 6.385860 5.034440 5.772453 2.944691 2.560228 1.544624 5.390151 2.460511 6.577682 0.000000 6.146160 2.868926 6.310322 2.883098 5.410865 4.984852 7.169253 2.481676 1.485697 2.462027 5.389990 6.149234 7.637356 4.295058 5.315267 6.730524 2.511241 4.907443 1.534044 7.096399 0.000000 5.718199 3.447336 7.060782 2.494156 5.479324 5.442712 7.655130 3.842711 2.477017 1.460222 4.815039 5.548709 7.236478 4.898751 5.535779 7.060260 2.964054 5.651199 2.539675 7.587388 1.549523 0.000000 4.276897 2.891785 6.397237 1.506461 4.292018 4.786797 6.668934 4.296604 3.840858 2.455471 3.541053 4.018966 5.821101 4.163865 4.419196 5.965228 2.510543 5.084935 2.946067 6.649584 2.554985 1.542301 0.000000 6.271699 5.713991 2.413330 7.495836 4.980332 4.301400 2.858782 7.615748 9.744264 10.208295 7.610599 6.291665 6.618337 4.302106 3.924942 2.564005 6.744599 3.749273 7.895156 1.526998 8.504757 9.073130 8.151589 0.000000 4.307890 4.272044 7.577376 2.440152 4.945373 5.912136 7.535179 5.717254 5.014713 2.875940 3.424005 3.909947 5.717171 5.378065 5.277287 6.776486 3.804078 6.351523 4.304353 7.601216 3.925452 2.568121 1.527153 9.088650 0.000000 6.760481 4.052151 2.997160 6.125782 5.709422 1.470647 5.676283 6.041486 6.919002 7.794544 7.539034 6.051644 7.998995 3.753850 4.299720 4.613804 5.487110 2.436350 6.100342 3.650374 5.821961 6.365843 5.914702 4.731804 7.036535 0.000000 4.443798 2.120663 2.673424 3.855231 2.602851 3.359120 2.723282 3.405020 5.778243 6.319481 4.804785 4.971581 5.422790 1.106519 2.174877 2.795319 2.673442 2.153071 3.668771 3.282726 4.636522 5.420542 4.823452 4.377694 6.058403 4.564790 0.000000 2.806793 2.721215 3.398178 3.638955 2.138357 2.600155 3.422012 5.502096 6.780793 6.386143 3.908668 2.372776 4.030509 2.180999 1.106595 2.208734 3.567859 2.821581 4.974595 2.923802 5.314943 5.303067 4.065845 4.368551 4.774083 3.984500 3.090566 0.000000 3.550881 4.669547 3.445106 5.637448 2.798516 4.120654 2.123922 7.057864 8.890912 8.589197 5.100627 3.648439 3.822617 3.489516 2.173525 1.112766 5.377411 3.880405 6.831170 2.163833 7.481280 7.620977 6.378706 2.887801 6.971848 5.212740 3.834135 2.452251 0.000000 3.793273 2.121492 4.909864 2.071176 2.562983 4.720101 4.325001 2.700817 4.593469 4.444328 3.259430 4.604334 4.923547 2.564452 3.148942 4.367634 1.101918 4.002645 2.203333 5.295148 3.489368 3.958738 3.417769 6.515025 4.510044 6.060488 2.358605 3.748239 5.102895 0.000000 6.174043 2.683088 2.042407 5.073875 4.594168 2.124409 4.386585 3.899830 5.660553 6.888393 6.636718 6.102599 7.358931 2.195277 3.487934 3.927157 3.920111 1.106871 4.391898 3.373608 4.666011 5.663842 5.394939 4.454957 6.790208 2.636556 2.479536 3.841358 4.931074 4.237229 0.000000 5.708258 3.369794 6.783200 2.597168 4.937886 6.078302 6.782229 2.128486 2.605978 2.681532 4.596547 6.261456 6.950521 4.508023 5.379910 6.729874 2.150383 5.593830 1.109895 7.445467 2.159850 2.752886 3.241754 8.738318 4.333240 7.180057 4.432555 5.695832 7.476475 2.509245 5.452566 0.000000 5.207052 4.479816 2.115628 6.190190 4.208225 2.567174 3.384137 6.915677 8.528704 8.769956 6.538554 4.762782 5.947502 3.352513 2.830574 2.151799 5.686883 2.709741 6.882737 1.109848 7.186167 7.529363 6.536714 2.187668 7.391279 3.149681 3.973898 2.754595 2.397829 5.769080 3.683549 7.786120 0.000000 6.272014 2.543258 5.616642 3.336599 5.405407 4.140207 6.900661 2.701558 2.148176 3.417944 5.811160 6.093358 7.800596 3.888339 5.007345 6.338917 2.777470 4.182569 2.167874 6.485946 1.106148 2.200998 2.892476 7.888815 4.343758 4.823462 4.364822 4.939691 7.120590 3.800116 3.872676 3.076652 6.502000 0.000000 6.410472 4.088486 7.482373 3.429088 6.263654 5.599942 8.376546 4.646609 2.838663 2.120208 5.645703 5.983500 7.966711 5.520104 6.139685 7.639576 3.906127 6.042506 3.490035 8.020279 2.181701 1.114613 2.149664 9.525639 2.878067 6.327204 6.164770 5.750128 8.161027 4.955831 6.029112 3.801264 7.827905 2.457270 0.000000 4.262386 2.505210 5.675847 2.103416 4.146733 3.836473 6.296011 4.482325 4.224953 3.398313 3.978178 3.700872 5.858190 3.676535 3.915514 5.412226 2.718738 4.354482 3.342919 5.914584 2.828279 2.165822 1.106952 7.438693 2.188523 4.907181 4.524429 3.393520 5.819805 3.678919 4.733385 3.929561 5.681672 2.723623 2.411571 0.000000 6.263270 6.391076 3.391796 7.953253 5.236840 4.971045 3.192547 8.467069 10.535769 10.771045 7.755582 6.240491 6.402027 4.999504 4.304982 2.832068 7.363966 4.606361 8.623253 2.174022 9.232773 9.661338 8.610303 1.104779 9.399283 5.438750 5.139624 4.632972 2.717230 7.100894 5.421318 9.417693 2.529382 8.654846 10.108005 7.900220 0.000000 7.209089 6.221000 2.619395 8.185164 5.903123 4.439797 3.881156 8.037037 10.080351 10.752092 8.518506 7.087569 7.649765 4.883033 4.718271 3.514246 7.371053 4.001907 8.407985 2.169086 8.898094 9.541361 8.716824 1.103243 9.717113 4.517017 5.008254 5.054891 3.866693 7.243938 4.544886 9.323160 2.530817 8.176482 9.905489 7.926045 1.793603 0.000000 6.468410 5.866654 2.682459 7.619915 5.010123 4.892540 2.502532 7.436779 9.796044 10.345521 7.692634 6.747741 6.711021 4.406797 4.170817 2.801367 6.750079 4.039460 7.847456 2.165666 8.624353 9.297689 8.437129 1.100821 9.429506 5.418815 4.201734 4.843697 3.281241 6.370027 4.608183 8.629978 3.096276 8.087267 9.850088 7.831192 1.789549 1.798023 0.000000 3.526177 4.424172 7.379916 2.700637 4.491583 5.801338 7.101329 6.265353 5.943335 3.919006 2.908564 2.980935 4.871885 5.283111 4.869708 6.278439 4.089956 6.287211 4.916033 7.191172 4.726993 3.522117 2.178932 8.638172 1.102749 6.989721 6.009012 4.278077 6.316563 4.644237 6.889430 5.006911 6.934573 5.021922 3.839832 2.506904 8.831824 9.320410 9.022802 0.000000 4.669677 4.867419 8.316533 2.690331 5.361631 6.817328 8.025755 5.870399 5.081540 2.556626 3.416878 4.581805 5.933377 5.993967 5.928943 7.425945 4.092075 7.102299 4.417656 8.364580 4.195516 2.832840 2.172943 9.823351 1.101253 7.987556 6.526267 5.568355 7.636539 4.660525 7.487332 4.164206 8.253302 4.844737 3.309002 3.100485 10.138201 10.506473 10.073222 1.805015 0.000000 5.229956 4.937166 8.157244 3.407903 5.889385 6.256402 8.397812 6.362952 5.230433 3.152852 4.486130 4.575810 6.638762 6.097237 6.045271 7.526482 4.646984 6.884213 4.974177 8.212471 4.273606 2.797601 2.160161 9.721248 1.104532 7.215665 6.863981 5.414628 7.698889 5.463804 7.278619 5.061444 7.884360 4.590332 2.667385 2.549603 10.032559 10.269923 10.145153 1.787359 1.784857 0.000000 3.660420 4.417122 3.846830 5.198486 2.208614 5.064895 0.993864 5.969450 8.283737 8.131525 4.629124 4.623649 3.756875 3.240940 2.523385 1.992304 4.631578 4.177452 5.963055 3.295850 7.043635 7.423861 6.388686 3.817966 7.147037 6.310211 2.863121 3.503419 2.425869 3.911405 4.923852 6.413253 4.115425 6.924841 8.225006 6.163378 4.031558 4.859649 3.464099 6.689385 7.530577 8.082268 0.000000 7.268706 3.729988 6.278888 4.399750 5.995427 5.885224 7.023800 0.991553 2.466918 4.439875 6.554634 7.701805 8.522922 4.624566 5.975572 7.068850 3.271814 5.171511 1.990676 7.352028 2.619911 4.062918 4.822197 8.488806 6.211086 6.636519 4.360174 6.422291 8.034116 3.616844 4.570929 2.403911 7.786707 2.921277 4.771614 5.071297 9.374292 8.846951 8.301237 6.879823 6.292788 6.761531 6.941908 0.000000 8.181653 4.720619 7.748031 4.881929 7.429532 6.367900 8.992332 3.579512 0.989473 3.339297 7.366459 8.090828 9.680384 6.064036 7.225481 8.567881 4.502409 6.357978 3.234213 8.726841 2.048148 2.895036 4.310519 10.081368 5.450917 6.841655 6.342805 7.194509 9.371325 5.397191 5.849712 3.573653 8.779272 2.300851 2.879039 4.531143 10.894930 10.324721 10.200428 6.397809 5.624020 5.486475 8.944552 3.110723 0.000000 7.074062 4.962794 8.607967 3.748628 6.828855 7.238204 8.996183 4.213804 2.172346 0.995709 5.812690 7.184484 8.451987 6.382904 7.129312 8.630984 4.091764 7.229743 3.094813 9.241032 2.443628 1.984127 3.278811 10.672156 3.856221 8.129341 6.647309 7.066865 9.247453 4.834970 7.076901 2.667588 9.313107 3.452763 2.493171 4.114872 11.308491 11.167506 10.758913 4.901974 3.538388 4.057103 8.660213 4.058964 2.750100 0.000000 7.196974 4.774469 2.696126 6.927484 6.055271 2.136181 5.521773 6.704202 7.859436 8.784851 8.139233 6.555974 8.284589 4.165188 4.589899 4.527932 6.209170 2.714701 6.898741 3.275568 6.772181 7.377553 6.862507 4.058582 7.970481 1.106074 4.838021 4.397427 5.094720 6.639025 2.949842 7.976416 2.798272 5.794460 7.397987 5.872233 4.775990 3.648282 4.795532 7.841206 8.911402 8.206137 6.284230 7.329831 7.813229 9.119217 0.000000 7.412119 4.137526 3.459843 6.289482 6.249224 2.131616 6.259459 5.643788 6.387517 7.620902 7.991708 6.799100 8.719873 4.059268 4.925457 5.357202 5.516257 2.733387 5.853174 4.429382 5.470927 6.203372 6.023158 5.461275 7.267127 1.108903 4.747758 4.724774 6.081734 6.156488 2.466677 6.958092 4.111814 4.406510 6.121532 5.085598 6.281884 5.190174 6.010087 7.383160 8.165863 7.407842 6.872470 6.105238 6.214628 7.825261 1.805008 0.000000 6.953187 4.593114 3.941589 6.396296 6.175822 2.063518 6.403053 6.747777 7.263315 7.918235 7.757114 6.008495 8.222609 4.469408 4.796351 5.191868 5.987885 3.347516 6.617196 4.319083 6.147562 6.465533 5.964999 5.415154 6.923045 1.100558 5.397937 4.238356 5.613985 6.656249 3.650184 7.665195 3.585566 5.152222 6.269407 4.887739 5.968280 5.201828 6.217567 6.839274 7.943117 6.957319 6.984095 7.317512 7.110675 8.312181 1.809165 1.807318 0.000000 2.309943 3.348997 6.287003 1.433991 2.669870 5.475008 5.360197 4.822719 5.550937 4.039882 1.082270 3.004373 3.604252 3.946061 3.616958 4.991502 2.524457 5.353586 3.676497 6.176689 4.308919 3.774847 2.559063 7.505831 2.754672 6.891995 4.280284 3.630984 5.238125 2.539205 5.920280 3.647623 6.315699 4.749944 4.645849 3.073054 7.789614 8.331057 7.605839 2.521259 2.832129 3.845539 4.762242 5.594179 6.288514 4.847758 7.580488 7.235502 7.130785 0.000000 C13H24O12S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.19689999999986 AuxInfo=1/0/N:25,24,26,23,20,22,16,21,19,15,14,17,18,10,7,9,8,11,12,13,6,4,3,2,5,1/E:(19,20)/CRV:19.1,20.1/rA:50SOOOOOOOOOOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;s1;s1;s1;s2;s5s14;s7s15;s2s4;s3s6s14;s8s17;s3s16;s9s19;s10s21;s4s22;s20;s23;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s7;s8;s9;s10;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369506 0.1500541 0.1106886 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= 21736 NPrTT= 109428 LenC2= 18608 LenP2D= 56260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.76D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 302 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1807.74483117048 -1807.94780572550 -0.202974555024 -1807.69119432697 0.256611398535 -1806.73984786828 0.951346458684 -1806.74023536288 -0.000387494597 -1806.96730902189 -0.227073659005 -1804.83522190766 2.132087114221 -1803.07301316688 1.762208740782 -1808.21561021025 -5.142597043371 -1808.22280265774 -0.007192447483 -1808.19261633878 0.030186318959 -1808.55310672604 -0.360490387264 -1808.55298872184 0.000118004198 -1808.56814636235 -0.015157640505 -1808.56972107935 -0.001574716997 -1808.56975027356 -0.000029194216 -1808.56976670436 -0.000016430798 -1808.56976977827 -0.000003073908 -1808.56977078475 -0.000001006478 -1808.56977099129 -0.000000206546 -1808.56977103632 -0.000000045022 -1808.56977103845 -0.000000002135 -1808.56977103892 -0.000000000466 -1808.56977103888 0.000000000036 -1808.56977103913 -0.000000000247 -1808.56977104 25 1.801320149276e+03 -1.039984506278e+04 3.717905310385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 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= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 3.95D+02 7.15D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.54D+02 4.04D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.47D+00 2.24D-01. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.17D-03 6.28D-03. 103 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.50D-07 3.33D-05. 10 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.87D-11 2.48D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.67D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 716 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.420 0.211 228.232 -4.813 -1.639 173.140 362.090 5.654 415.958 -6.248 -7.382 367.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10605.100S 2017-07-18T04:06:49.000+02:00 -88.34378 -18.81973 -18.81822 -18.81098 -18.80517 -18.80306 -18.80256 -18.79954 -18.78432 -18.77964 -18.77774 -18.77440 -18.76168 -10.03062 -10.01126 -9.98599 -9.98374 -9.98083 -9.98016 -9.97780 -9.97492 -9.96606 -9.96174 -9.94973 -9.89758 -9.88419 -7.93236 -5.95190 -5.95137 -5.94981 -1.03400 -1.00908 -0.98501 -0.97980 -0.95834 -0.95075 -0.94497 -0.94095 -0.92710 -0.92353 -0.91994 -0.91726 -0.75061 -0.74472 -0.72542 -0.71821 -0.66000 -0.65248 -0.63320 -0.62947 -0.61202 -0.58395 -0.57977 -0.56679 -0.53349 -0.52021 -0.51493 -0.50689 -0.49783 -0.49506 -0.47872 -0.47432 -0.47048 -0.46372 -0.46140 -0.45294 -0.43837 -0.43516 -0.42863 -0.41984 -0.41426 -0.41038 -0.40497 -0.39898 -0.39361 -0.38400 -0.38005 -0.36791 -0.36467 -0.35700 -0.35094 -0.34429 -0.33963 -0.33521 -0.33199 -0.32415 -0.31979 -0.31779 -0.31092 -0.30154 -0.29782 -0.29474 -0.29111 -0.28976 -0.28741 -0.27789 -0.27468 -0.27120 -0.26751 -0.26254 -0.25951 -0.25222 -0.24955 -0.23541 -0.23018 -0.22841 -0.22180 -0.14768 -0.08548 -0.02920 -0.01263 0.01003 0.01597 0.02316 0.03905 0.04442 0.04575 0.05094 0.06429 0.07537 0.07955 0.08661 0.09030 0.09377 0.10127 0.10500 0.10916 0.11283 0.11532 0.12123 0.12582 0.12927 0.13276 0.13612 0.14291 0.15001 0.15184 0.15602 0.15746 0.15870 0.16229 0.16918 0.17223 0.17379 0.18023 0.18124 0.18722 0.19336 0.19689 0.20425 0.20760 0.21465 0.22224 0.22783 0.22907 0.23487 0.24095 0.25307 0.25800 0.25962 0.27059 0.28396 0.28943 0.29658 0.29885 0.30443 0.32043 0.32159 0.33746 0.33994 0.34881 0.35768 0.36292 0.36818 0.37765 0.38273 0.38655 0.39518 0.40102 0.40486 0.40790 0.41570 0.42588 0.42969 0.44048 0.44853 0.45454 0.46508 0.47037 0.48226 0.49409 0.49864 0.51549 0.52226 0.52418 0.52718 0.54125 0.56650 0.57546 0.59100 0.60208 0.60849 0.61481 0.62109 0.63257 0.64127 0.66726 0.67564 0.69216 0.70309 0.71651 0.72997 0.73667 0.74690 0.75637 0.76376 0.77579 0.77719 0.79734 0.80120 0.81241 0.82567 0.83849 0.85204 0.86022 0.86596 0.86964 0.88303 0.89046 0.89817 0.90181 0.91463 0.91526 0.93185 0.94570 0.95116 0.96441 0.98040 0.98409 0.99571 1.00166 1.00913 1.01525 1.03447 1.03722 1.04670 1.05641 1.06178 1.06780 1.07368 1.08150 1.09488 1.10054 1.11485 1.12728 1.13285 1.13834 1.14591 1.15913 1.16965 1.19245 1.19906 1.21329 1.24675 1.26398 1.27915 1.30008 1.30488 1.31897 1.34588 1.35507 1.40712 1.42898 1.45433 1.46836 1.49540 1.58250 1.66621 1.68636 1.72579 1.74621 1.77114 1.77966 1.79477 1.84401 1.88404 5.00017 5.01909 5.05731 7.16016 22.38335 22.42393 22.49585 22.50444 22.54671 22.55027 22.56957 22.61138 22.62221 22.62920 22.63727 22.64326 22.65679 41.38097 41.39344 41.43389 41.46105 41.50562 41.50599 41.51465 41.52990 41.53366 41.53982 41.56983 41.58200 191.35947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O O O O O O O O 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 1.178764 -0.273929 -0.235856 -0.408460 -0.450832 -0.279311 -0.445563 -0.445638 -0.469424 -0.442210 -0.546521 -0.500830 -0.464371 0.008441 -0.198522 -0.083877 -0.006850 -0.111568 -0.058459 -0.004584 -0.281693 -0.066313 0.014002 -0.725421 -0.730516 -0.502899 0.263453 0.319793 0.215097 0.284084 0.245353 0.243792 0.226350 0.273108 0.197143 0.259923 0.207792 0.223193 0.267382 0.246998 0.264554 0.217498 0.366521 0.359492 0.362567 0.363226 0.234793 0.209856 0.234385 0.446088 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 S O O O O O O O O O O O O C C C C C C C C C C C C C 1.178764 -0.273929 -0.235856 -0.408460 -0.450832 -0.279311 -0.079042 -0.086146 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