Gaussian 09 GINC-KIMIK2075 CBGUSER 000187879 EM64L-G09RevD.01 26-Oct-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 283.6659999999998 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,9,7,10,8,6,1,4,5,3,2/E:(16,17)/CRV:16.1,17.1/rA:46ClSOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s6;s7;s2s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19497.inp" -scrdir="/scratch/" chk=000187879.chk nprocshared=4 mem=3GB #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 000187879 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 35 32 16 16 16 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 1 1 34.9688527 31.9720718 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 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 1.0078250 1.0078250 3 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 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 (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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 3 4 5 10 6 7 8 20 9 21 22 10 23 11 24 25 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 44 45 46 1.7956 1.6992 1.4289 1.4339 1.7728 1.433 1.5345 1.559 1.1178 1.5349 1.1067 1.112 1.517 1.1171 1.5337 1.1068 1.1111 1.1098 1.1146 1.5348 1.1082 1.1067 1.5346 1.107 1.1077 1.5347 1.1069 1.1074 1.5347 1.1073 1.107 1.5347 1.107 1.1072 1.5345 1.1071 1.107 1.5352 1.1069 1.107 1.5271 1.1076 1.1076 1.0959 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 3 3 3 7 7 8 6 6 6 9 9 21 1 1 1 6 6 10 7 7 7 11 11 24 2 2 2 8 8 26 9 9 9 12 12 28 11 11 11 13 13 30 12 12 12 14 14 32 13 13 13 15 15 34 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 18 18 40 17 17 17 19 19 42 18 18 18 44 44 45 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 10 5 10 10 6 7 8 20 8 20 20 9 21 22 21 22 22 6 10 23 10 23 23 11 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 44 45 46 45 46 46 107.2731 108.0947 95.2331 121.5351 112.0879 109.269 111.3728 109.4058 108.3979 103.1873 111.4735 111.4948 112.4843 110.7165 110.3145 110.1755 109.929 109.1769 106.4313 108.7547 110.3102 105.2534 110.2031 111.0503 111.1399 111.3797 110.1834 109.1334 110.0912 110.047 105.854 107.228 112.2424 111.1258 111.1032 112.3772 102.8433 111.2304 109.8349 110.1481 109.7297 109.8645 105.8945 111.3973 109.9866 109.8231 109.8813 109.8195 105.7801 111.4009 109.9415 109.8538 109.8626 109.8226 105.8077 111.4313 109.8578 109.9097 109.8436 109.8701 105.7734 111.4362 109.9006 109.8673 109.8573 109.8388 105.7858 111.4387 109.8527 109.8754 109.8624 109.8763 105.7802 111.492 109.97 109.9534 109.7826 109.772 105.7088 111.7204 109.85 109.8616 109.702 109.7097 105.8269 111.6018 111.6135 111.1849 107.3695 107.4146 107.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 6 6 6 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 6 6 8 26 27 8 26 27 8 26 27 7 8 20 9 21 22 9 21 22 9 21 22 1 10 23 1 10 23 1 10 23 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 44 45 46 44 45 46 44 45 46 -141.7359 85.5903 -26.6538 15.78 138.0614 -107.3895 126.816 -110.9026 3.6465 -95.4687 26.8127 141.3618 -93.6154 28.1334 147.5979 -65.9965 172.0928 54.8752 174.1252 52.2145 -65.0031 47.4993 -74.4114 168.371 105.1417 -15.8923 -139.4928 -134.3864 104.5796 -19.0209 -8.3034 -129.3374 107.0621 176.3866 -61.1373 54.6869 -61.4769 60.9992 176.8234 54.9245 177.4006 -66.7752 -122.2575 114.7541 0.1366 -2.1579 -125.1463 120.2363 121.3906 -1.5978 -116.2153 179.2343 -59.0885 57.1725 56.7052 178.3824 -65.3567 -59.598 62.0793 178.3402 179.8632 -58.0522 57.9694 58.1248 -179.7906 -63.7691 -57.9106 64.174 -179.8045 179.9205 57.8883 -58.1584 57.775 -64.2572 179.6961 -58.1837 179.7842 63.7375 -179.98 58.0492 -57.9398 -57.9022 -179.8731 64.1379 58.0808 -63.8901 -179.8791 179.9925 57.9716 -58.0328 -58.0284 179.9506 63.9463 57.9295 -64.0915 179.9042 -179.9943 58.0096 -57.9648 -57.9483 -179.9444 64.0812 58.0146 -63.9815 -179.956 -179.9997 57.9884 -58.0129 -58.0092 179.9789 63.9776 57.9713 -64.0406 179.9582 179.9977 58.0174 -58.0041 -57.8823 -179.8626 64.1159 57.9061 -64.0742 179.9043 -60.0597 60.0891 -179.9729 62.0057 -177.8455 -57.9075 177.8548 -61.9964 57.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 75169 LenC2= 11035 LenP2D= 33413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.14D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00237 0.00275 0.00301 0.00306 0.00307 0.00308 0.00312 0.00316 0.00324 0.00406 0.00440 0.00879 0.03060 0.03400 0.03404 0.03411 0.03416 0.03425 0.03439 0.03477 0.03484 0.03510 0.03571 0.04017 0.04169 0.04721 0.04765 0.04767 0.04770 0.04771 0.04775 0.04783 0.04786 0.04805 0.04819 0.04856 0.05042 0.05482 0.05560 0.05758 0.06493 0.07278 0.07664 0.08196 0.08262 0.08316 0.08387 0.08390 0.08412 0.08418 0.08430 0.08445 0.08447 0.08454 0.09126 0.10472 0.11588 0.12112 0.12181 0.12255 0.12260 0.12268 0.12281 0.12294 0.12295 0.12354 0.12487 0.13181 0.14266 0.15991 0.16001 0.16027 0.16353 0.17972 0.19520 0.21858 0.21903 0.21907 0.21908 0.21911 0.21915 0.21941 0.21981 0.22312 0.22778 0.23607 0.26254 0.27108 0.28165 0.28943 0.28988 0.28992 0.28994 0.28997 0.29004 0.29014 0.29112 0.29551 0.29694 0.29937 0.31093 0.31878 0.32149 0.32427 0.32518 0.32694 0.32794 0.32848 0.32855 0.32862 0.32883 0.32895 0.32904 0.32909 0.32917 0.32918 0.32920 0.32922 0.32930 0.32933 0.32934 0.32944 0.32969 0.33091 0.33555 0.34139 0.34169 0.35819 0.39021 0.54964 1.03611 RFO step: Lambda=-5.09186713D-08. 1 2 3 0.00150286 0.00000144 0.00000000 0.00000060 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.57306 3.61144 3.04025 3.05923 3.73555 2.78302 2.91934 2.94936 2.09002 2.92008 2.09766 2.09479 2.86887 2.08057 2.91831 2.09776 2.09099 2.07948 2.07420 2.92007 2.09725 2.09912 2.92001 2.09788 2.09699 2.91999 2.09841 2.09809 2.92033 2.09785 2.09808 2.92022 2.09829 2.09829 2.92047 2.09815 2.09826 2.92104 2.09835 2.09834 2.91804 2.09624 2.09642 2.09094 2.09109 2.08940 1.88553 1.93097 1.59701 2.09958 1.98881 1.89619 1.86823 1.96276 1.89718 1.81110 1.96024 1.92905 1.89669 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1.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.005913 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.973043e-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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 3 4 5 10 6 7 8 20 9 21 22 10 23 11 24 25 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 44 45 46 1.8908 1.9111 1.6088 1.6189 1.9768 1.4727 1.5448 1.5607 1.106 1.5452 1.11 1.1085 1.5181 1.101 1.5443 1.1101 1.1065 1.1004 1.0976 1.5452 1.1098 1.1108 1.5452 1.1101 1.1097 1.5452 1.1104 1.1103 1.5454 1.1101 1.1103 1.5453 1.1104 1.1104 1.5454 1.1103 1.1104 1.5457 1.1104 1.1104 1.5442 1.1093 1.1094 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 3 3 3 7 7 8 6 6 6 9 9 21 1 1 1 6 6 10 7 7 7 11 11 24 2 2 2 8 8 26 9 9 9 12 12 28 11 11 11 13 13 30 12 12 12 14 14 32 13 13 13 15 15 34 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 18 18 40 17 17 17 19 19 42 18 18 18 44 44 45 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 10 5 10 10 6 7 8 20 8 20 20 9 21 22 21 22 22 6 10 23 10 23 23 11 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 44 45 46 45 46 46 108.0329 110.6364 91.5017 120.297 113.9501 108.6437 107.0416 112.4581 108.7007 103.7684 112.3134 110.5263 108.6726 112.0944 108.6886 110.177 109.2518 109.0022 107.515 109.8469 109.7125 104.8953 110.4647 110.09 111.6881 112.3915 109.3899 108.8892 109.4542 109.8097 106.7439 105.0643 103.0218 104.9866 113.7015 115.2182 113.2437 113.0742 109.2106 109.6178 109.0649 109.2458 106.4079 113.0988 109.4586 109.1448 109.3219 109.2846 106.3055 113.4325 109.3156 109.1849 109.2904 109.1201 106.2461 113.2313 109.1849 109.406 109.2413 109.3034 106.2345 113.4633 109.2873 109.1812 109.2779 109.174 106.2012 113.3172 109.2105 109.3551 109.233 109.2689 106.2099 113.4112 109.344 109.2759 109.1868 109.1756 106.1941 113.0035 109.1394 109.1812 109.5233 109.5448 106.2214 110.9558 110.9847 111.5583 107.5924 107.7869 107.7917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 6 6 6 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 42 42 42 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 6 6 8 26 27 8 26 27 8 26 27 7 8 20 9 21 22 9 21 22 9 21 22 1 10 23 1 10 23 1 10 23 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 44 45 46 44 45 46 44 45 -135.9906 90.4171 -20.1675 -4.5758 114.7326 -126.5015 105.9414 -134.7502 -15.9843 -116.9669 2.3415 121.1074 -85.5088 39.4962 155.024 -60.2983 178.8396 61.273 176.7002 55.8381 -61.7285 55.1535 -65.7086 176.7248 75.7084 -45.4533 -169.267 -159.2017 79.6366 -44.1771 -36.6017 -157.7633 78.423 178.9998 -59.2055 57.1046 -60.4642 61.3305 177.6406 56.757 178.5517 -65.1382 -93.8161 154.2836 21.1933 27.4254 -84.4749 142.4348 150.3123 38.412 -94.6783 -178.9984 -57.3693 58.8469 59.2435 -179.1274 -62.9112 -57.628 64.0011 -179.7826 -179.4366 -57.2828 58.6841 58.8524 -178.9938 -63.0269 -57.074 65.0797 -178.9533 -177.9254 59.8366 -56.0019 59.8444 -62.3936 -178.2321 -56.1245 -178.3625 65.7989 -179.6881 58.3695 -57.5055 -57.4361 -179.3785 64.7465 58.3524 -63.59 -179.465 -178.4085 59.3693 -56.3977 -56.4977 -178.7199 65.5132 59.3517 -62.8705 -178.6374 -179.9847 58.0068 -57.8247 -57.7573 -179.7658 64.4028 58.0004 -64.0081 -179.8395 -179.3136 58.5758 -57.2672 -57.3177 -179.4283 64.7288 58.4784 -63.6322 -179.4752 179.8631 57.7465 -57.9627 -57.9388 179.9445 64.2353 57.7609 -64.3557 179.9351 -59.9699 59.6033 179.8296 61.9312 -178.4956 -58.2693 178.0598 -62.367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.6659999999998 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,9,7,10,8,6,1,4,5,3,2/E:(16,17)/CRV:16.1,17.1/rA:46ClSOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s6;s7;s2s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.981254 0.000000 3.556480 1.699160 0.000000 4.604714 1.428894 2.524028 0.000000 5.029224 1.433932 2.541022 2.498234 0.000000 2.730370 2.591385 1.432981 3.674397 3.235798 0.000000 3.950479 3.383981 2.422652 4.674834 3.380711 1.534478 0.000000 1.795613 2.652736 2.427800 3.710234 3.401466 1.559030 2.556697 0.000000 5.075157 4.270376 2.971495 5.371135 4.207297 2.525232 1.534882 3.914387 0.000000 2.723333 1.772760 2.565013 2.662600 2.622325 2.522983 3.476152 1.517012 4.781474 0.000000 6.372341 5.382876 4.337217 6.561534 4.955901 3.891472 2.534623 5.090922 1.533674 5.902907 0.000000 7.556717 6.500472 5.312580 7.521014 6.112465 5.056960 3.898132 6.411215 2.532259 7.216171 1.534752 0.000000 8.855685 7.709207 6.681135 8.786370 7.117215 6.386277 5.070172 7.626188 3.897854 8.397110 2.535578 1.534639 0.000000 10.067042 8.896749 7.777201 9.856729 8.360480 7.592354 6.395873 8.931637 5.067849 9.704370 3.900517 2.535592 1.534703 0.000000 11.362320 10.137469 9.128863 11.145872 9.467394 8.904620 7.606243 10.162093 6.395171 10.911202 5.071664 3.900772 2.536087 1.534684 0.000000 12.588009 11.354431 10.277043 12.272752 10.738196 10.128431 8.915638 11.459367 7.604021 12.212771 6.398387 5.071764 3.901194 2.536172 1.534715 0.000000 13.879574 12.608268 11.614547 13.569255 11.894230 11.430757 10.142270 12.698017 8.914347 13.433545 7.607699 6.398408 5.072122 3.901045 2.536036 1.534473 0.000000 15.115157 13.841563 12.792345 14.730368 13.176181 12.665655 11.443705 13.991214 10.141299 14.731749 8.918936 7.609042 6.400036 5.073450 3.902177 2.537278 1.535247 0.000000 16.400778 15.098983 14.115870 16.025357 14.357689 13.958566 12.676902 15.232560 11.438957 15.958910 10.142341 8.915555 7.606766 6.396253 5.070682 3.897684 2.534653 1.527142 0.000000 2.656223 3.452426 2.008412 4.279703 4.257321 1.117787 2.204777 2.238954 2.703786 3.355566 4.176475 5.125098 6.545473 7.621960 9.005871 10.138552 11.499124 12.664103 14.005334 0.000000 3.936193 4.232252 3.379017 5.558088 4.221728 2.181399 1.106683 2.744811 2.176829 3.910451 2.794605 4.208052 5.218430 6.599661 7.714678 9.070415 10.230464 11.570508 12.753282 2.645658 0.000000 4.516380 3.078775 2.650389 4.460932 2.644145 2.183584 1.111953 2.847475 2.171075 3.337196 2.732508 4.170904 5.156618 6.553868 7.654132 9.021170 10.170735 11.519433 12.694144 3.116903 1.776898 0.000000 2.351089 3.430483 3.303317 4.628542 3.816489 2.220279 2.582952 1.117110 4.076525 2.184403 4.995493 6.425804 7.489719 8.880257 10.005170 11.370999 12.528882 13.879204 15.055864 2.913228 2.363435 2.765393 0.000000 4.989784 4.912908 3.397519 5.904988 5.095446 2.783757 2.180203 4.193634 1.106846 5.266233 2.177964 2.755661 4.188366 5.178698 6.572676 7.675251 9.039884 10.192524 11.534489 2.502564 2.525089 3.093524 4.403252 0.000000 5.387568 3.902065 2.586950 4.812807 3.863846 2.717127 2.169842 4.205323 1.111055 4.798824 2.180556 2.779759 4.203104 5.203046 6.591279 7.699619 9.060176 10.216876 11.555712 2.913819 3.089744 2.542144 4.597443 1.769594 0.000000 3.437849 2.421528 3.466484 3.351492 2.741050 3.314193 3.907316 2.178384 5.321154 1.109810 6.233047 7.639574 8.681140 10.065265 11.169227 12.535270 13.674951 15.028340 16.189352 4.248356 4.188915 3.524987 2.319671 5.919446 5.430147 0.000000 2.646507 2.410231 3.228292 2.727665 3.481636 3.297078 4.463102 2.197952 5.709499 1.114571 6.922364 8.187876 9.424578 10.694839 11.941634 13.213400 14.465317 15.738704 16.991149 3.894992 4.859845 4.427635 2.931199 6.078129 5.670712 1.738926 0.000000 6.723950 5.164153 4.435798 6.369642 4.460543 4.174081 2.774115 5.231896 2.175666 5.802163 1.108159 2.175263 2.765905 4.193658 5.190475 6.581068 7.687340 9.050757 10.202695 4.704334 3.146692 2.505626 5.095048 3.094694 2.530550 5.988225 6.875075 0.000000 6.394449 5.951276 4.948103 7.222054 5.543102 4.206990 2.763140 5.201591 2.178586 6.172655 1.106707 2.175907 2.765717 4.193416 5.189739 6.580362 7.686338 9.049815 10.201571 4.459486 2.564505 3.036464 4.891248 2.554766 3.099551 6.406871 7.195348 1.767643 0.000000 7.493284 6.940858 5.565008 7.915114 6.755539 5.188456 4.189500 6.579486 2.765059 7.542328 2.177693 1.107004 2.176245 2.765027 4.193553 5.189190 6.580103 7.687124 9.045581 5.020439 4.388239 4.712823 6.628600 2.525247 3.111264 8.062059 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14.610714 9.186731 7.821463 6.678994 5.280599 4.247769 2.809141 2.178122 1.109284 2.181701 13.015228 11.948890 11.732194 14.345826 10.509085 10.307722 14.244643 15.679829 9.243056 9.456186 7.981628 7.722126 7.038460 6.782352 5.149302 5.482205 4.784815 4.433211 2.575784 3.139478 3.093361 2.533516 0.000000 15.678613 14.169194 13.129250 15.386957 13.355351 12.959857 11.760141 14.317135 10.402426 14.824988 9.222426 7.838795 6.700555 5.288709 4.256725 2.811525 2.178732 1.109376 2.182047 12.934022 11.867021 11.917142 14.303537 10.376848 10.477198 14.497840 15.912461 9.456334 9.333858 7.789994 7.930691 6.839013 7.037796 5.448006 5.188574 4.454795 4.786034 3.127736 2.588828 2.533535 3.093717 1.774476 0.000000 17.093355 15.164228 14.461573 16.443741 14.084640 14.297908 12.948987 15.519691 11.767975 15.787591 10.400519 9.234994 7.850027 6.722693 5.314537 4.284551 2.844693 2.197923 1.106480 14.487188 13.048376 12.856747 15.461386 11.999152 11.842734 15.272605 16.860882 10.321008 10.491297 9.517308 9.315887 7.972358 7.758813 6.839058 7.086486 5.494223 5.192580 4.471217 4.819099 3.168034 2.616722 2.546177 3.108181 0.000000 17.062756 15.503681 14.634064 16.833961 14.555055 14.333493 12.987431 15.557923 11.790700 15.984235 10.429309 9.247411 7.865549 6.726992 5.318805 4.284565 2.842310 2.198347 1.106556 14.411507 12.969660 13.023585 15.418597 11.880580 11.989390 15.507053 17.075690 10.510380 10.377067 9.354206 9.488752 7.792182 7.981097 7.066708 6.858890 5.203684 5.495184 4.811935 4.477062 2.615723 3.161525 3.108302 2.549869 1.785745 0.000000 17.853128 16.092275 15.225801 17.323512 15.119279 15.083082 13.808312 16.386217 12.522277 16.766280 11.244032 9.946435 8.670692 7.364461 6.099241 4.782395 3.540274 2.204910 1.105664 15.158159 13.915011 13.833642 16.353843 12.617681 12.575530 16.339139 17.849231 11.309819 11.346436 10.053496 10.002861 8.796875 8.773422 7.454713 7.485346 6.268969 6.260526 4.935677 4.945256 3.819026 3.819252 2.531279 2.529077 1.787241 1.787357 0.000000 0.8454401 0.0545174 0.0526114 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= 232 232 234 234 236 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 75169 LenC2= 10954 LenP2D= 32948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.12D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 229 229 231 234 235 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1631.28479780228 -1631.33006055379 -0.045262751505 -1631.86483414921 -0.534773595426 -1631.85978655359 0.005047595628 -1632.01904171708 -0.159255163491 -1632.04279188249 -0.023750165409 -1632.04557928843 -0.002787405942 -1632.04594798582 -0.000368697391 -1632.04601961426 -0.000071628438 -1632.04602166111 -0.000002046856 -1632.04587786462 0.000143796497 -1632.04587927640 -0.000001411781 -1632.04587922823 0.000000048173 -1632.04587930099 -0.000000072765 -1632.04587930309 -0.000000002104 -1632.04587930368 -0.000000000591 -1632.04587930373 -0.000000000045 -1632.04587930370 0.000000000025 -1632.04587930 18 1.627763369583e+03 -7.202080988861e+03 2.261823018423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. -2.01592999e-01 -1.64204247e+00 -9.63166497e-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 17 16 8 8 8 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 1 1 0.023674249 -0.026832563 0.017720877 0.009207818 -0.113671505 0.006064172 -0.021938518 -0.009008469 0.046102490 0.116597354 0.115826324 0.120039153 -0.115969341 0.087288373 -0.142732793 -0.014783637 -0.020695543 -0.006418109 -0.002272044 -0.000676971 -0.000177179 -0.016057955 -0.003427919 -0.018696251 0.001947825 0.003987359 -0.002142694 0.048008090 -0.041887918 -0.034426352 0.001174175 0.001344417 0.005459718 0.000114343 0.000051857 -0.006101658 0.000318179 0.000837273 0.006560969 -0.000123908 -0.000309274 -0.006676720 0.000162297 0.000666851 0.006691910 -0.000315210 -0.000391319 -0.006491420 -0.001075741 0.000664988 0.006152120 -0.001051706 0.000083392 -0.000576135 -0.005743150 0.000770481 0.002288471 0.001753589 -0.000182555 -0.011082643 0.000454399 -0.002840937 0.001508764 0.002042295 -0.000938845 0.002015999 -0.000362110 0.006495512 0.010264833 -0.000318274 -0.002814959 0.000014694 -0.000751802 -0.001356086 -0.002214396 -0.009338281 0.006668010 0.004780918 -0.011520480 0.003277457 0.006587777 0.000279858 0.001307881 0.000414727 -0.000399862 -0.002567666 -0.000141901 -0.000209839 -0.002173739 0.000154569 0.000231808 0.001544640 -0.000514150 -0.000200425 -0.002239399 0.000077050 0.000209374 0.001854458 -0.000008427 0.000185601 0.001929892 -0.000249722 -0.000195483 -0.002128277 0.000184281 -0.000164147 -0.002167967 0.000094888 0.000223125 0.001988945 -0.000125834 0.000152245 0.002027581 -0.000160843 -0.000223827 -0.002095970 0.000209390 -0.000206784 -0.002315878 0.000052552 0.000204951 0.002201079 -0.000240502 0.000934106 0.001126890 -0.000143541 0.000727901 -0.001328914 0.000087402 0.001001792 0.005335545 -0.004191642 -0.000099924 -0.006054878 -0.003357784 -0.006282927 0.000828346 0.003342972 0.142732793 0.027969394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1632.13767623725 -1632.13770159613 -0.000025358883 -1632.13769822144 0.000003374693 -1632.13770176067 -0.000003539235 -1632.13770185016 -0.000000089489 -1632.13770187093 -0.000000020770 -1632.13770187341 -0.000000002475 -1632.13770187383 -0.000000000419 -1632.13770187386 -0.000000000034 -1632.13770187 9 1.625770134709e+03 -7.110642907962e+03 2.217851482153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714663 -88.318459 -18.813600 -18.797743 -18.794943 -10.013577 -9.996319 -9.989981 -9.922797 -9.902367 -9.896004 -9.890176 -9.887706 -9.885540 -9.885490 -9.884572 -9.883577 -9.883121 -9.877304 -9.193402 -7.909718 -7.019453 -7.005430 -7.005150 -5.929628 -5.928113 -5.926663 -1.009103 -0.942515 -0.910143 -0.817691 -0.745768 -0.741083 -0.727900 -0.713116 -0.692583 -0.668676 -0.641519 -0.612938 -0.596336 -0.573676 -0.556945 -0.533662 -0.518052 -0.509559 -0.506454 -0.491070 -0.476461 -0.455312 -0.441501 -0.432769 -0.423406 -0.419539 -0.417485 -0.408658 -0.399476 -0.385950 -0.378943 -0.372723 -0.367308 -0.364280 -0.353582 -0.349675 -0.338368 -0.332366 -0.328053 -0.312559 -0.306244 -0.296589 -0.293509 -0.290832 -0.288729 -0.283751 -0.282584 -0.279346 -0.275571 -0.275239 -0.273476 -0.272669 -0.269592 -0.268033 -0.265335 -0.254773 -0.247899 -0.137201 -0.090277 -0.064577 -0.032913 0.001253 0.046044 0.059087 0.072570 0.077274 0.083955 0.086085 0.091733 0.096766 0.102495 0.114882 0.116385 0.133423 0.134116 0.139152 0.141605 0.142429 0.145120 0.150676 0.152978 0.161633 0.166351 0.168437 0.171831 0.180336 0.180429 0.182654 0.183805 0.190214 0.195796 0.196814 0.198584 0.201347 0.205525 0.214250 0.221436 0.230589 0.231880 0.237892 0.241197 0.245479 0.247622 0.259546 0.270411 0.279670 0.280748 0.285896 0.292067 0.302901 0.306948 0.309617 0.310068 0.313947 0.323907 0.332637 0.341559 0.343419 0.352459 0.355875 0.358237 0.379545 0.381275 0.384940 0.394448 0.400298 0.406761 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240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97445 1.01142 1.08708 0.92738 1.79064 1.80020 1.79628 0.22864 0.22771 0.22804 0.76534 0.88885 0.83892 0.72616 0.91448 0.82630 0.74111 1.22727 0.97857 1.00510 1.17208 0.53402 1.79631 1.79666 1.79633 0.20867 0.20953 0.20939 0.69545 0.68875 0.68823 0.34145 0.43243 0.41977 1.13274 0.85895 0.97498 0.94747 1.25951 0.97539 1.06008 0.46742 0.27383 0.38798 1.13291 0.85881 0.98893 1.01516 0.97989 1.17490 1.09258 0.36861 0.44608 0.42248 1.13289 0.85886 0.98448 1.01522 1.02939 1.12724 1.09472 0.39444 0.42718 0.44055 1.17449 0.81394 0.74347 0.56988 0.87556 0.78487 0.87292 -0.02026 0.08759 0.14853 1.17429 0.81417 0.72415 0.62992 0.85132 0.92663 0.88669 0.04074 0.23407 0.14921 1.17451 0.81396 0.72519 0.75550 0.79177 0.88959 0.86291 0.07314 0.16899 0.17836 1.17429 0.81421 0.72294 0.62734 0.84745 0.93105 0.88019 0.03161 0.20341 0.12661 1.17439 0.81403 0.73143 0.74212 0.96343 0.79862 0.86159 0.30227 0.06329 0.15193 1.17430 0.81421 0.72304 0.62357 0.85832 0.91564 0.87911 0.05097 0.19803 0.14701 1.17430 0.81421 0.72337 0.62138 0.85774 0.91673 0.87821 0.05074 0.21317 0.14003 1.17431 0.81421 0.72339 0.61965 0.85964 0.91350 0.87816 0.05107 0.20631 0.14463 1.17431 0.81421 0.72347 0.61961 0.85935 0.91401 0.87811 0.05169 0.20865 0.14291 1.17431 0.81421 0.72356 0.61860 0.86001 0.91269 0.87810 0.05096 0.20363 0.14495 1.17431 0.81422 0.72384 0.61811 0.86013 0.91290 0.87815 0.04887 0.19919 0.14391 1.17432 0.81423 0.72488 0.61172 0.85956 0.91201 0.87748 0.04256 0.19525 0.14075 1.17431 0.81428 0.72447 0.60715 0.85374 0.91481 0.88012 0.04938 0.19572 0.14301 1.17427 0.81436 0.72498 0.68412 0.88335 0.91564 0.89945 0.16814 0.23296 0.19928 0.50701 0.20004 0.51154 0.28323 0.51110 0.24431 0.50646 0.18954 0.51325 0.29567 0.51075 0.25093 0.50246 0.18493 0.49936 0.16963 0.51332 0.28288 0.51395 0.29786 0.51387 0.29145 0.51343 0.28417 0.51401 0.29327 0.51375 0.29091 0.51370 0.29091 0.51389 0.29233 0.51387 0.29449 0.51373 0.29433 0.51358 0.29621 0.51368 0.29655 0.51359 0.29909 0.51351 0.29892 0.51415 0.29048 0.51417 0.29114 0.51097 0.27919 0.51097 0.27975 0.51141 0.27327 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 Cl S O O O 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 H H 0.000244 1.058894 -0.338354 -0.480346 -0.504975 -0.050995 -0.431182 -0.433900 -0.359095 -0.603092 -0.384213 -0.389889 -0.384866 -0.386323 -0.381034 -0.373627 -0.352770 -0.356995 -0.696534 0.292947 0.205221 0.244592 0.304001 0.191075 0.238328 0.312611 0.331012 0.203803 0.188189 0.194685 0.202401 0.192720 0.195341 0.195388 0.193777 0.191638 0.191940 0.190213 0.189769 0.187324 0.187566 0.195369 0.194692 0.209847 0.209277 0.215323 0.00000 -6.49825363e-01 -1.84356792e+00 -1.48896200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6517 -4.6859 -3.7846 6.2457 -148.4882 -142.8279 -133.4748 -18.5784 -23.9981 -0.2942 -6.8913 -1.2309 8.1221 -18.5784 -23.9981 -0.2942 -217.2253 -36.0894 -9.8506 -106.0240 -78.9741 -132.8368 -34.0184 -6.4101 0.0789 -7.5998 -25588.1203 -1329.4906 -518.4164 -217.5623 -941.3909 -43.1169 29.1128 -76.4361 10.9324 -4570.0178 -4134.3263 -288.1101 -82.4929 -23.5248 5.5396 0 -1632.1377019 9.559E-9 2.003E-5 -5.1234769,-0.9151408,6.0386177,-13.8125621,-17.8420147,-0.2187279 C01 [X(C14H27Cl1O3S1)] -0.6498254 -1.8435679 -1.488962 @ 0.000007067 0.000001205 0.000010896 0.000057474 0.000036198 0.000130958 0.000046437 0.000063593 -0.000038669 -0.000070304 -0.000028780 -0.000048168 -0.000005094 -0.000000035 -0.000013722 -0.000036824 -0.000033672 -0.000041417 0.000013357 0.000012845 0.000019152 0.000006923 -0.000030518 0.000035619 -0.000004965 0.000005107 -0.000007788 -0.000005490 -0.000023211 -0.000083894 0.000009411 -0.000005225 0.000004007 -0.000003505 0.000004774 -0.000002146 -0.000003269 -0.000004071 0.000007153 0.000004412 0.000001562 -0.000007183 -0.000003473 0.000000243 0.000004507 0.000003696 -0.000000010 -0.000006361 -0.000001561 0.000002777 0.000002318 -0.000000842 0.000001528 -0.000002508 -0.000003003 0.000002983 -0.000000500 -0.000008848 0.000003184 0.000005043 0.000012581 -0.000011577 0.000003011 -0.000005882 -0.000015780 0.000004175 -0.000002367 0.000008046 -0.000002019 -0.000000211 0.000000162 0.000008612 -0.000003626 0.000003258 0.000004267 -0.000004607 -0.000000201 0.000010340 0.000002358 -0.000013694 0.000017309 -0.000001123 -0.000004104 -0.000002911 0.000001699 -0.000000754 0.000007301 -0.000000411 0.000000924 0.000003564 0.000001622 0.000006068 -0.000003191 -0.000000596 -0.000000511 0.000004275 0.000001439 -0.000002137 -0.000003416 0.000001143 0.000006437 -0.000003617 -0.000002420 0.000001784 0.000004097 0.000000809 -0.000001705 0.000002593 -0.000000170 -0.000001189 -0.000002481 0.000000410 0.000006202 -0.000004446 -0.000001073 0.000001983 0.000002021 0.000001113 -0.000002308 0.000001482 -0.000001037 0.000000588 -0.000003003 0.000001281 0.000005292 -0.000005454 0.000000245 0.000003604 0.000000075 0.000000848 0.000002150 -0.000007264 0.000000277 -0.000005223 -0.000002138 -0.000003901 0.000002208 -0.000000480 283.6659999999998 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,9,7,10,8,6,1,4,5,3,2/E:(16,17)/CRV:16.1,17.1/rA:46ClSOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s6;s7;s2s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000187879 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H27ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6659999999998 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,9,7,10,8,6,1,4,5,3,2/E:(16,17)/CRV:16.1,17.1/rA:46ClSOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s6;s7;s2s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20522.inp" -scrdir="/scratch/" chk=000187879-Freq.chk nprocshared=4 mem=3GB #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 000187879 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 35 32 16 16 16 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 1 1 34.9688527 31.9720718 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 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 1.0078250 1.0078250 3 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 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 (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| 0.000197 0.000037 0.075336 0.025096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.050413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.8835335191 260 588 260 84 84 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 46 46 46 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 0 283.6659999999998 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,9,7,10,8,6,1,4,5,3,2/E:(16,17)/CRV:16.1,17.1/rA:46ClSOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s6;s7;s2s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.793594 0.000000 3.322482 1.911090 0.000000 4.132524 1.608832 2.853800 0.000000 5.240810 1.618878 2.907538 2.799457 0.000000 2.831028 2.733277 1.472713 3.935874 3.577132 0.000000 4.211580 3.442106 2.508718 4.926814 3.598501 1.544849 0.000000 1.890780 2.787887 2.465501 3.826493 3.858366 1.560735 2.579402 0.000000 5.347694 4.309111 3.033172 5.677710 4.249148 2.563224 1.545241 3.956438 0.000000 2.795748 1.976770 2.785299 3.012970 2.928215 2.529322 3.241326 1.518139 4.623581 0.000000 6.705337 5.423396 4.454359 6.888054 4.963350 3.942560 2.567234 5.146307 1.544302 5.660635 0.000000 7.912877 6.535481 5.423363 7.873991 6.019211 5.140398 3.952655 6.494948 2.577422 7.038085 1.545233 0.000000 9.253126 7.764488 6.836855 9.163067 7.040010 6.484817 5.145739 7.724784 3.959362 8.178991 2.578539 1.545203 0.000000 10.492178 8.946641 7.932584 10.243101 8.216026 7.723331 6.496464 9.060469 5.160735 9.537308 3.963342 2.583454 1.545190 0.000000 11.819512 10.211995 9.322763 11.557017 9.354942 9.050492 7.725989 10.305188 6.504801 10.721634 5.158953 3.965087 2.580612 1.545371 0.000000 13.074957 11.426185 10.475525 12.688666 10.577833 10.306661 9.061869 11.633335 7.744535 12.067384 6.508701 5.167500 3.965255 2.584153 1.545314 0.000000 14.394202 12.705657 11.847633 14.010058 11.770176 11.624266 10.307222 12.886535 9.072081 13.275358 7.740499 6.512081 5.162508 3.966534 2.582051 1.545444 0.000000 15.658216 13.939977 13.032948 15.176253 13.018948 12.889623 11.634462 14.209261 10.327945 14.613596 9.074893 7.751155 6.511473 5.167929 3.966317 2.583806 1.545747 0.000000 16.966693 15.220223 14.386791 16.493948 14.233602 14.195873 12.882946 15.462274 11.641017 15.830341 10.316589 9.074374 7.738959 6.508471 5.158683 3.962159 2.576683 1.544160 0.000000 2.793905 3.650019 2.041424 4.616141 4.601266 1.105993 2.192708 2.182753 2.783455 3.443948 4.236943 5.258493 6.669888 7.810514 9.190468 10.381580 11.742062 12.958572 14.301183 0.000000 4.358640 4.315652 3.447703 5.791433 4.508665 2.172024 1.110035 2.775048 2.179694 3.642641 2.812348 4.254314 5.280589 6.696900 7.825957 9.218019 10.392209 11.766310 12.959687 2.553211 0.000000 4.662008 3.081106 2.787965 4.676572 2.832185 2.190141 1.108517 2.844899 2.175328 2.962339 2.778279 4.219247 5.240793 6.643720 7.774517 9.150853 10.328293 11.688878 12.885582 3.109113 1.789310 0.000000 2.420219 3.745791 3.415087 4.870651 4.580741 2.197399 2.714764 1.100989 4.174421 2.179978 5.160316 6.587577 7.696419 9.098620 10.257788 11.642043 12.829351 14.199658 15.398950 2.643873 2.456031 3.015547 0.000000 5.326175 4.969375 3.384718 6.204802 5.168252 2.799103 2.181522 4.232038 1.110086 5.180413 2.181530 2.818370 4.253623 5.299009 6.698256 7.851214 9.223736 10.420415 11.771079 2.561771 2.517775 3.092517 4.399000 0.000000 5.531692 3.914778 2.657888 5.141184 3.788207 2.773101 2.172370 4.245970 1.106505 4.702404 2.183443 2.809823 4.255724 5.278161 6.688840 7.819092 9.201679 10.379858 11.738963 3.067891 3.088219 2.529704 4.711422 1.778872 0.000000 3.763785 2.469574 3.418739 3.716526 2.781351 3.024974 3.206798 2.204246 4.626584 1.100412 5.393747 6.839901 7.821299 9.240820 10.315603 11.713308 12.838891 14.222029 15.372751 4.040286 3.502346 2.623202 2.459834 5.337964 4.796602 0.000000 2.782349 2.496907 3.538797 2.962821 3.588272 3.440126 4.314916 2.220239 5.684091 1.097619 6.756239 8.121931 9.274105 10.624674 11.813409 13.153731 14.363471 15.697796 16.915110 4.215660 4.662094 4.055477 2.814834 6.185057 5.713670 1.835483 0.000000 6.975212 5.180167 4.598849 6.688180 4.421691 4.220359 2.786643 5.264289 2.178173 5.483608 1.109815 2.177099 2.810354 4.239652 5.271345 6.668832 7.805640 9.179871 10.355438 4.761316 3.137121 2.536538 5.307093 3.095537 2.538577 5.048608 6.570002 0.000000 6.822478 6.024294 5.058981 7.542534 5.656175 4.245860 2.805137 5.264162 2.184180 5.910028 1.110807 2.180183 2.799611 4.255303 5.274278 6.696003 7.822196 9.215251 10.382209 4.458410 2.592845 3.110444 5.044970 2.534397 3.100225 5.578399 6.995059 1.778213 0.000000 7.904788 6.985536 5.622591 8.256422 6.695458 5.265045 4.248095 6.674220 2.803305 7.421718 2.182450 1.110147 2.180653 2.828604 4.263291 5.309877 6.710378 7.859663 9.229539 5.147338 4.450414 4.762892 6.744804 2.587470 3.122666 7.347750 8.486084 3.094967 2.544460 0.000000 8.047181 6.281743 5.228296 7.497357 5.695990 5.254541 4.239292 6.679920 2.809181 7.090386 2.178034 1.109678 2.179820 2.798778 4.246562 5.267721 6.679144 7.809769 9.188097 5.425310 4.786480 4.408464 6.944545 3.154440 2.586189 6.952890 8.143429 2.522340 3.094219 1.776387 0.000000 9.342387 8.209990 7.250847 9.676415 7.565515 6.679660 5.280118 7.814033 4.254757 8.370013 2.822326 2.180780 1.110428 2.180443 2.805586 4.258008 5.281913 6.698417 7.822693 6.811802 5.178969 5.444015 7.631128 4.439109 4.795053 7.971494 9.465756 3.162916 2.586412 2.525030 3.095691 0.000000 9.436830 7.594048 6.930553 9.015955 6.668385 6.646140 5.241938 7.787320 4.238420 8.043022 2.790099 2.178961 1.110261 2.178108 2.810020 4.243353 5.273603 6.676181 7.805361 7.004340 5.435124 5.099742 7.772619 4.779299 4.451612 7.569358 9.125367 2.563587 3.093402 3.095080 2.545342 1.776388 0.000000 10.588050 8.749167 7.794036 9.944206 7.963545 7.793319 6.665568 9.184205 5.276483 9.561291 4.242813 2.814819 2.178855 1.110133 2.179745 2.801959 4.247648 5.272531 6.677899 7.922457 7.038269 6.750640 9.350069 5.488589 5.158871 9.306795 10.626134 4.410865 4.781656 3.165562 2.572909 3.095067 2.528016 0.000000 10.500173 9.285467 8.074491 10.541789 8.726837 7.818249 6.694239 9.205011 5.285652 9.837013 4.263679 2.811602 2.181812 1.110256 2.180642 2.825269 4.263288 5.302852 6.702801 7.747518 6.842857 7.014598 9.232597 5.188946 5.451762 9.637632 10.918748 4.786044 4.472943 2.601650 3.110137 2.541888 3.095492 1.776014 0.000000 11.895782 10.566351 9.637252 11.978299 9.771630 9.198375 7.826052 10.381852 6.695228 10.881012 5.295338 4.258256 2.820761 2.180514 1.110367 2.180342 2.809662 4.256685 5.277829 9.297617 7.767920 7.926808 10.219273 6.819210 7.050165 10.445680 11.977457 5.483362 5.175222 4.446728 4.785874 2.589118 3.154279 3.095565 2.527713 0.000000 11.951185 10.076456 9.385371 11.436976 9.072943 9.155356 7.776438 10.338112 6.667843 10.605523 5.253962 4.244228 2.795806 2.179138 1.110366 2.178996 2.809929 4.249077 5.271301 9.424876 7.912920 7.666302 10.297715 7.033456 6.809985 10.111455 11.684526 5.130203 5.415995 4.788320 4.445391 3.106311 2.566871 2.543128 3.095258 1.775900 0.000000 13.144150 11.260413 10.362882 12.437614 10.368777 10.350987 9.174281 11.720009 7.815053 12.073879 6.673827 5.281975 4.245578 2.813242 2.179412 1.110292 2.179819 2.807592 4.247489 10.460397 9.459521 9.216502 11.829346 7.976626 7.732120 11.751254 13.142209 6.766579 7.033726 5.496663 5.146385 4.785059 4.420671 2.573527 3.155989 3.095380 2.532299 0.000000 13.094441 11.701486 10.591570 12.937283 10.986378 10.389711 9.217626 11.759807 7.838985 12.318008 6.707792 5.293610 4.263593 2.814123 2.181332 1.110350 2.180330 2.817254 4.255499 10.346107 9.340327 9.435965 11.762807 7.788402 7.944382 12.042003 13.404733 7.039971 6.852103 5.201338 5.442634 4.469212 4.788006 3.118903 2.599791 2.538730 3.095804 1.775929 0.000000 14.462173 12.999094 12.102007 14.365963 12.111954 11.745356 10.388837 12.954288 9.214915 13.411837 7.838459 6.699574 5.293073 4.258478 2.817165 2.181339 1.110401 2.179565 2.803280 11.830550 10.355080 10.450995 12.805216 9.315848 9.472656 12.951946 14.506172 7.958290 7.762355 6.831334 7.038941 5.176854 5.473448 4.786204 4.451736 2.588035 3.143252 3.096301 2.533331 0.000000 14.497093 12.593578 11.893564 13.908751 11.544194 11.701099 10.339352 12.907067 9.184939 13.176391 7.798480 6.681475 5.267873 4.250689 2.805854 2.180453 1.110395 2.179416 2.801703 11.921478 10.450832 10.241420 12.854416 9.465197 9.286918 12.669556 14.252371 7.705459 7.911094 7.051443 6.805180 5.439748 5.142631 4.445314 4.793194 3.124211 2.576012 2.539204 3.096058 1.775868 0.000000 15.708891 13.796517 12.935532 14.959365 12.841298 12.917890 11.714679 14.272629 10.374006 14.610714 9.186730 7.821463 6.678994 5.280599 4.247769 2.809141 2.178122 1.109284 2.181701 13.015228 11.948889 11.732194 14.345825 10.509085 10.307722 14.244643 15.679829 9.243055 9.456186 7.981628 7.722125 7.038460 6.782352 5.149303 5.482205 4.784815 4.433211 2.575783 3.139478 3.093362 2.533516 0.000000 15.678613 14.169194 13.129251 15.386956 13.355350 12.959857 11.760141 14.317134 10.402426 14.824988 9.222425 7.838795 6.700555 5.288709 4.256724 2.811524 2.178732 1.109375 2.182047 12.934021 11.867020 11.917141 14.303536 10.376848 10.477198 14.497841 15.912461 9.456333 9.333858 7.789994 7.930690 6.839013 7.037796 5.448006 5.188574 4.454794 4.786034 3.127736 2.588828 2.533535 3.093717 1.774476 0.000000 17.093355 15.164228 14.461573 16.443741 14.084640 14.297907 12.948987 15.519690 11.767975 15.787590 10.400518 9.234994 7.850026 6.722693 5.314536 4.284551 2.844693 2.197923 1.106480 14.487187 13.048375 12.856746 15.461385 11.999152 11.842733 15.272605 16.860882 10.321007 10.491297 9.517308 9.315887 7.972358 7.758813 6.839059 7.086485 5.494222 5.192580 4.471216 4.819099 3.168034 2.616722 2.546177 3.108180 0.000000 17.062756 15.503681 14.634064 16.833960 14.555055 14.333493 12.987430 15.557923 11.790699 15.984235 10.429308 9.247412 7.865548 6.726992 5.318805 4.284565 2.842310 2.198347 1.106556 14.411506 12.969660 13.023585 15.418597 11.880580 11.989390 15.507053 17.075690 10.510379 10.377067 9.354206 9.488752 7.792182 7.981097 7.066708 6.858890 5.203684 5.495184 4.811935 4.477062 2.615722 3.161525 3.108303 2.549869 1.785744 0.000000 17.853128 16.092275 15.225801 17.323511 15.119279 15.083082 13.808311 16.386216 12.522277 16.766279 11.244032 9.946435 8.670691 7.364461 6.099240 4.782395 3.540274 2.204909 1.105664 15.158158 13.915011 13.833642 16.353842 12.617681 12.575530 16.339139 17.849231 11.309819 11.346436 10.053496 10.002861 8.796875 8.773421 7.454714 7.485346 6.268968 6.260526 4.935677 4.945256 3.819026 3.819251 2.531279 2.529077 1.787241 1.787357 0.000000 C14H27ClO3S 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 0 283.6659999999998 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,9,7,10,8,6,1,4,5,3,2/E:(16,17)/CRV:16.1,17.1/rA:46ClSOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s6;s7;s2s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8454400 0.0545174 0.0526114 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= 15576 NPrTT= 75169 LenC2= 10954 LenP2D= 32948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.12D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 229 229 231 234 235 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1631.34192271746 -1630.87252438215 0.469398335310 -1631.55884454988 -0.686320167724 -1629.97266013374 1.586184416135 -1631.98802757140 -2.015367437655 -1631.96638655651 0.021641014884 -1631.94760372854 0.018782827973 -1632.12893554808 -0.181331819542 -1632.13556117842 -0.006625630338 -1632.13747260429 -0.001911425869 -1632.13762222408 -0.000149619789 -1632.13763126284 -0.000009038760 -1632.13767226245 -0.000040999613 -1632.13767205161 0.000000210845 -1632.13767064001 0.000001411600 -1632.13767327641 -0.000002636399 -1632.13767355258 -0.000000276174 -1632.13767358426 -0.000000031684 -1632.13767358816 -0.000000003892 -1632.13767358826 -0.000000000101 -1632.13767358828 -0.000000000018 -1632.13767359 21 1.625770299123e+03 -7.110643163233e+03 2.217851657002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652460 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= 590000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.99D+02 6.80D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.77D+02 5.30D+00. 138 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.30D+00 2.68D-01. 137 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 9.88D-04 4.06D-03. 70 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.17D-07 3.40D-05. 6 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.65D-12 3.90D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.71D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 630 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.940 3.813 179.462 8.210 1.179 160.479 368.515 0.150 363.291 42.905 18.295 328.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3737.700S 2017-10-26T11:41:12.000+02:00 -100.71466 -88.31845 -18.81359 -18.79774 -18.79494 -10.01358 -9.99632 -9.98998 -9.92280 -9.90237 -9.89600 -9.89018 -9.88770 -9.88554 -9.88549 -9.88457 -9.88357 -9.88312 -9.87730 -9.19340 -7.90971 -7.01945 -7.00543 -7.00515 -5.92962 -5.92811 -5.92666 -1.00910 -0.94251 -0.91014 -0.81769 -0.74577 -0.74109 -0.72790 -0.71311 -0.69258 -0.66868 -0.64152 -0.61294 -0.59634 -0.57368 -0.55694 -0.53366 -0.51805 -0.50956 -0.50645 -0.49107 -0.47646 -0.45531 -0.44150 -0.43277 -0.42341 -0.41954 -0.41748 -0.40866 -0.39948 -0.38595 -0.37894 -0.37272 -0.36731 -0.36428 -0.35358 -0.34967 -0.33837 -0.33236 -0.32805 -0.31256 -0.30624 -0.29659 -0.29351 -0.29083 -0.28873 -0.28375 -0.28258 -0.27935 -0.27557 -0.27524 -0.27347 -0.27267 -0.26959 -0.26803 -0.26533 -0.25477 -0.24790 -0.13720 -0.09028 -0.06458 -0.03291 0.00127 0.04604 0.05909 0.07257 0.07727 0.08396 0.08609 0.09173 0.09677 0.10250 0.11488 0.11639 0.13342 0.13412 0.13915 0.14160 0.14243 0.14512 0.15068 0.15298 0.16164 0.16635 0.16844 0.17183 0.18034 0.18043 0.18265 0.18380 0.19021 0.19580 0.19682 0.19859 0.20135 0.20553 0.21425 0.22144 0.23059 0.23188 0.23789 0.24120 0.24548 0.24762 0.25955 0.27041 0.27967 0.28075 0.28589 0.29207 0.30290 0.30695 0.30962 0.31007 0.31395 0.32391 0.33264 0.34156 0.34342 0.35246 0.35587 0.35824 0.37954 0.38128 0.38494 0.39445 0.40030 0.40677 0.42298 0.42703 0.43925 0.44824 0.45765 0.46232 0.47209 0.49077 0.49278 0.49646 0.50444 0.51369 0.51890 0.52892 0.54072 0.54535 0.55641 0.56014 0.58563 0.59468 0.61976 0.62802 0.65139 0.67878 0.68649 0.70517 0.72599 0.73926 0.74303 0.75782 0.79148 0.82583 0.83909 0.85475 0.85854 0.87389 0.89179 0.90566 0.91710 0.93985 0.94983 0.95446 0.95634 0.96991 0.97801 0.98077 1.00044 1.00760 1.01356 1.02200 1.02866 1.03266 1.07342 1.07672 1.08560 1.09577 1.11133 1.12419 1.13026 1.14038 1.16371 1.16799 1.17288 1.17427 1.17932 1.18656 1.19214 1.20498 1.21938 1.23400 1.27233 1.33310 1.33973 1.39232 1.42355 1.47011 1.49789 1.56361 1.63834 5.02319 5.04418 5.08103 5.88314 5.89055 5.91019 7.22384 8.69727 22.41778 22.48846 22.51867 22.55007 22.57241 22.58393 22.60166 22.62333 22.64295 22.65954 22.67222 22.68324 22.69068 22.69407 41.39075 41.39893 41.47727 191.43603 217.57778 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 Cl S O O O 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 H H 0.000262 1.059019 -0.338378 -0.480364 -0.504992 -0.051087 -0.431204 -0.433885 -0.359070 -0.603179 -0.384195 -0.389902 -0.384823 -0.386320 -0.380991 -0.373611 -0.352723 -0.356968 -0.696554 0.292963 0.205236 0.244596 0.304024 0.191072 0.238324 0.312613 0.331031 0.203796 0.188187 0.194682 0.202401 0.192710 0.195329 0.195380 0.193768 0.191623 0.191925 0.190198 0.189757 0.187308 0.187548 0.195356 0.194681 0.209849 0.209280 0.215329 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 Cl S O O O C C C C C C C C C C C C C C 0.000262 1.059019 -0.338378 -0.480364 -0.504992 0.241876 0.018628 -0.129861 0.070327 0.040465 0.007788 0.007181 0.003216 0.002827 0.002558 0.006345 0.022133 0.033069 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