Gaussian 09 GINC-KIMIK2023 CBGUSER 000210345 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2840999999998 0 1 AuxInfo=1/0/N:13,11,12,18,17,9,10,14,19,20,16,15,21,8,7,4,5,6,3,1,2/E:(2,3)(6,7)(17,18)/CRV:17.1,18.1/rA:50SSOOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s10;s11s12;s8;s3s14;s3;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14575.inp" -scrdir="/scratch/" chk=000210345.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210345 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 32 16 16 16 16 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 2 21 4 5 6 15 16 50 19 20 45 9 10 14 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 15 33 34 35 36 17 37 38 18 39 40 19 41 42 43 44 21 46 47 48 49 2.0567 1.8218 1.6788 1.4242 1.422 1.4502 1.4479 0.9719 1.4965 1.4967 1.0271 1.5426 1.5436 1.5392 1.1175 1.5349 1.1065 1.1047 1.5347 1.1054 1.1064 1.5351 1.1058 1.1068 1.5351 1.1069 1.1059 1.1069 1.1055 1.5281 1.1101 1.1072 1.1028 1.1033 1.5299 1.1032 1.1032 1.5302 1.109 1.109 1.5375 1.1098 1.1072 1.1116 1.1134 1.5273 1.1164 1.1144 1.1129 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 1 1 1 4 4 5 15 2 19 19 20 9 9 9 10 10 14 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 8 8 8 15 15 33 3 3 3 14 14 35 3 3 3 17 17 37 16 16 16 18 18 39 17 17 17 19 19 41 7 7 7 18 18 43 7 7 7 21 21 46 1 1 1 20 20 48 1 2 2 2 2 2 2 3 4 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 20 20 20 20 20 20 21 21 21 21 21 21 21 4 5 6 5 6 6 16 50 20 45 45 10 14 22 14 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 21 46 47 46 47 47 20 48 49 48 49 49 102.5632 97.525 109.8837 109.8005 105.536 106.6518 123.9886 113.6114 117.2572 111.7974 109.6967 109.4089 110.0979 111.3361 108.4797 109.8327 108.178 108.8408 111.1079 109.8053 110.1967 109.7626 109.788 106.0548 111.0998 110.0423 109.8803 109.8196 109.7641 106.1123 111.3057 109.8289 109.8325 109.9173 109.7411 106.0807 111.3135 109.8175 109.813 109.7682 109.9325 106.0603 111.1232 109.7155 110.0126 109.7121 110.0088 106.1457 112.2847 110.3633 110.9444 108.5234 109.6234 104.8099 103.3059 109.1342 108.9733 112.677 112.5578 109.9102 103.2861 109.12 109.3012 112.5479 112.4693 109.858 111.1854 109.1496 109.1149 110.977 111.077 105.1407 110.7711 110.356 110.1661 109.3249 110.3014 105.8039 108.985 113.1269 107.8632 110.2207 109.8007 106.7687 107.0149 113.2236 108.9502 111.1325 110.2688 106.2534 109.6465 106.8563 110.9553 110.8829 112.3422 105.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 2 2 2 1 5 6 16 16 16 15 15 15 20 20 20 45 45 45 19 19 19 45 45 45 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 9 10 10 10 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 7 7 7 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 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 20 20 20 20 20 20 20 20 20 2 2 2 21 21 21 4 4 4 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 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 21 21 21 21 21 21 21 21 21 4 5 6 20 48 49 50 50 50 14 35 36 17 37 38 18 43 44 18 43 44 21 46 47 21 46 47 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 15 33 34 15 33 34 15 33 34 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 3 35 36 3 35 36 3 35 36 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 7 43 44 7 43 44 7 43 44 1 48 49 1 48 49 1 48 49 72.3312 -178.0918 -38.4478 -81.6537 158.1045 43.0228 133.5408 20.412 -113.1212 -178.9774 -58.8854 61.1446 -178.8848 61.1902 -58.9652 176.7157 53.7324 -64.1238 55.1616 -67.8217 174.3221 166.5013 -70.7074 47.2845 -71.7787 51.0127 169.0046 -56.5938 65.0238 -178.5094 -178.6522 -57.0346 59.4322 61.6059 -176.7765 -60.3097 56.5823 178.427 -65.0825 179.527 -58.6283 57.8622 -61.8031 60.0417 176.5321 -69.659 169.1205 53.3984 168.1292 46.9086 -68.8135 49.8685 -71.352 172.9259 56.2607 178.221 -65.4794 -65.3818 56.5784 172.8781 178.414 -59.6258 56.6739 -56.229 65.5402 -178.2027 -178.2034 -56.4342 59.8229 65.5037 -172.7271 -56.47 -55.2208 66.2828 -177.3002 -177.1298 -55.6262 60.7909 66.5724 -171.924 -55.5069 55.2185 -66.2871 177.3 -66.5794 171.9151 55.5022 177.1229 55.6174 -60.7955 -171.0782 71.2852 -53.6902 -48.8079 -166.4445 68.5802 65.1246 -52.512 -177.4873 -178.1227 59.1243 -55.2673 -60.5772 176.6698 62.2782 64.1549 -58.598 -172.9897 -179.3125 -58.099 58.3704 -57.6184 63.5951 -179.9355 58.9683 -179.8182 -63.3488 176.7566 -58.5374 58.8106 54.9364 179.6424 -63.0097 -61.0051 63.7008 -178.9512 -177.3842 -59.6257 58.7472 58.5334 176.2918 -65.3353 -59.0224 58.7361 177.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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= 18528 NPrTT= 89779 LenC2= 12023 LenP2D= 36423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.63D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00272 0.00278 0.00344 0.00368 0.00377 0.00389 0.00436 0.00457 0.00488 0.00564 0.00581 0.00598 0.00677 0.00991 0.01269 0.01398 0.01810 0.01869 0.03493 0.03502 0.03562 0.03613 0.03739 0.03833 0.04087 0.04153 0.04518 0.04546 0.04752 0.04779 0.04805 0.04827 0.04844 0.04864 0.04910 0.05160 0.05353 0.05395 0.05467 0.05551 0.05586 0.05740 0.05772 0.05992 0.06091 0.06532 0.06573 0.08025 0.08061 0.08124 0.08183 0.08203 0.08236 0.08348 0.08379 0.08622 0.08816 0.08860 0.09171 0.10659 0.11055 0.11168 0.11890 0.12028 0.12119 0.12148 0.12219 0.12459 0.12575 0.12745 0.12763 0.13303 0.13577 0.13641 0.13953 0.14687 0.15530 0.15985 0.16536 0.17401 0.18192 0.20407 0.20827 0.21561 0.21909 0.21926 0.21969 0.22046 0.22377 0.22867 0.23472 0.23803 0.24234 0.26548 0.27064 0.27372 0.27692 0.28473 0.28652 0.28730 0.28805 0.29167 0.29437 0.29546 0.29560 0.30882 0.31274 0.31838 0.32037 0.32175 0.32269 0.32443 0.32571 0.32610 0.32637 0.32706 0.32723 0.32774 0.32900 0.32916 0.32934 0.32938 0.32950 0.32981 0.32993 0.33036 0.33048 0.33084 0.33101 0.33202 0.33290 0.33323 0.33382 0.33409 0.34584 0.35192 0.38183 0.38489 0.38969 0.43402 0.52775 0.57965 1.08092 RFO step: Lambda=-9.29952255D-08. 1 2 3 0.00106327 0.00000107 0.00000000 0.00000073 0.00000026 0.00000026 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 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 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1.92795 1.90836 1.91094 1.86259 1.96156 1.91319 1.89673 1.92300 1.90475 1.86170 1.94686 1.91987 1.90389 1.92507 1.90287 1.86319 1.93993 1.90778 1.92125 1.90497 1.92485 1.86333 1.93655 1.90521 1.92455 1.90467 1.92616 1.86511 1.99632 1.90777 1.91665 1.87510 1.90148 1.86140 1.87102 1.91317 1.91560 1.94836 1.93121 1.88459 1.87352 1.92141 1.92328 1.93384 1.93133 1.88093 1.96550 1.89228 1.89239 1.92234 1.92479 1.86330 1.95310 1.92823 1.91046 1.89702 1.90940 1.86337 1.94728 1.95403 1.88179 1.90727 1.91248 1.85845 1.89912 1.99217 1.88592 1.90405 1.91620 1.86546 1.95173 1.87440 1.86475 1.95329 1.92967 1.88622 1.84232 -2.46519 -0.09862 -1.75300 2.38087 0.36059 2.76332 0.65532 -1.59708 -3.09916 -0.98146 1.08564 -3.09907 1.07771 -0.99462 -3.04076 1.09860 -0.93996 0.86096 -1.28287 2.96176 2.88484 -1.26732 0.80511 -1.01804 1.11299 -3.09777 -0.94706 1.16310 -3.08268 -3.10468 -0.99451 1.04289 1.09484 -3.07817 -1.04078 0.95343 3.09814 -1.15656 3.13835 -1.00013 1.02836 -1.08925 1.05546 3.08395 -1.08791 3.09237 1.05598 3.03882 0.93592 -1.10048 0.99007 -1.11284 3.13395 0.96632 3.10831 -1.13674 -1.13669 1.00529 3.04343 3.11160 -1.02960 1.00853 -0.97147 1.13240 -3.10941 -3.11065 -1.00678 1.03460 1.13390 -3.04541 -1.00403 -0.96365 1.13604 -3.10322 -3.10265 -1.00297 1.04096 1.14002 -3.04348 -0.99956 0.96264 -1.13736 3.10128 -1.14289 3.04030 0.99575 3.09849 0.99849 -1.04606 -2.97184 1.21596 -0.88343 -0.85088 -2.94627 1.23753 1.15927 -0.93612 -3.03551 -3.11898 1.03257 -0.98416 -1.02046 3.13109 1.11436 1.06487 -1.06677 -3.08350 -3.10533 -0.98899 1.05812 -0.99075 1.12558 -3.11049 1.06140 -3.10545 -1.05834 -3.12533 -0.95500 1.07516 1.02359 -3.08927 -1.05910 -1.00497 1.16535 -3.08767 -3.04769 -0.94374 1.15997 1.05189 -3.12735 -1.02364 -0.98698 1.11696 -3.06251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000012 0.006086 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361413e-07 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 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 2 21 4 5 6 15 16 50 19 20 45 9 10 14 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 15 33 34 35 36 17 37 38 18 39 40 19 41 42 43 44 21 46 47 48 49 2.482 1.8689 1.8625 1.6179 1.6254 1.4705 1.4657 1.0038 1.4746 1.468 1.0283 1.553 1.5521 1.5491 1.114 1.5479 1.1113 1.1079 1.5462 1.1083 1.1111 1.5469 1.1076 1.1102 1.5471 1.1101 1.1075 1.1101 1.1075 1.5327 1.108 1.1082 1.1125 1.1149 1.5323 1.1148 1.1147 1.5449 1.1072 1.1072 1.541 1.1075 1.1108 1.118 1.1081 1.5399 1.1149 1.1069 1.1058 1.1107 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 1 1 1 4 4 5 15 2 19 19 20 9 9 9 10 10 14 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 8 8 8 15 15 33 3 3 3 14 14 35 3 3 3 17 17 37 16 16 16 18 18 39 17 17 17 19 19 41 7 7 7 18 18 43 7 7 7 21 21 46 1 1 1 20 20 48 1 2 2 2 2 2 2 3 4 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 20 20 20 20 20 20 21 21 21 21 21 21 21 4 5 6 5 6 6 16 50 20 45 45 10 14 22 14 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 21 46 47 46 47 47 20 48 49 48 49 49 94.4202 96.7137 116.8261 106.792 107.2264 108.0798 118.6851 112.8706 107.0021 117.6121 113.6067 113.7681 110.08 112.9124 107.6537 110.2042 107.5824 108.2169 112.0435 108.6321 110.4643 109.3409 109.4891 106.718 112.3882 109.6182 108.6748 110.1782 109.1358 106.6682 111.5465 110.0001 109.0849 110.298 109.0274 106.7525 111.1518 109.3072 110.0787 109.1481 110.2847 106.7605 110.9582 109.1599 110.2691 109.1301 110.3592 106.862 114.3789 109.3089 109.8184 107.4364 108.9452 106.6493 107.204 109.6164 109.7541 111.6311 110.6489 107.9816 107.3458 110.0881 110.1955 110.8021 110.6536 107.7716 112.6148 108.4156 108.4276 110.1443 110.2833 106.7578 111.9066 110.4793 109.4625 108.6912 109.399 106.7614 111.572 111.958 107.8207 109.2776 109.576 106.4795 108.815 114.1478 108.0622 109.0846 109.7854 106.8807 111.8175 107.3988 106.838 111.9198 110.5559 108.0828 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 2 2 2 1 5 6 16 16 16 15 15 15 20 20 20 45 45 45 19 19 19 45 45 45 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 9 10 10 10 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 7 7 7 46 46 46 47 47 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 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 20 20 20 20 20 20 20 20 2 2 2 21 21 21 4 4 4 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 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 21 21 21 21 21 21 21 21 4 5 6 20 48 49 50 50 50 14 35 36 17 37 38 18 43 44 18 43 44 21 46 47 21 46 47 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 15 33 34 15 33 34 15 33 34 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 3 35 36 3 35 36 3 35 36 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 7 43 44 7 43 44 7 43 44 1 48 49 1 48 49 1 48 105.6733 -141.1428 -5.5451 -100.4198 136.43 20.6651 158.2595 37.4464 -91.5934 -177.5858 -56.2519 62.1868 -177.5569 61.7533 -56.9849 -174.1989 62.969 -53.8313 49.3348 -73.4973 169.7025 165.3115 -72.5952 46.1509 -58.2896 63.8037 -177.4502 -54.2674 66.6359 -176.6307 -177.8904 -56.9871 59.7463 62.7242 -176.3725 -59.6391 54.6304 177.5103 -66.2644 179.816 -57.3041 58.9212 -62.4056 60.4743 176.6996 -62.3603 177.1512 60.4735 174.0853 53.5968 -63.0809 56.6992 -63.7893 179.533 55.3665 178.092 -65.1319 -65.126 57.5994 174.3756 178.2833 -58.9912 57.7849 -55.6602 64.8847 -178.1541 -178.2246 -57.6797 59.2814 64.9694 -174.4857 -57.5246 -55.2079 65.0965 -177.7959 -177.7627 -57.4583 59.6492 65.3241 -174.3715 -57.2639 55.1506 -65.1715 177.6865 -65.4881 174.1898 57.0477 177.5254 57.2033 -59.9388 -170.2941 69.6493 -50.6383 -48.7707 -168.8273 70.8851 66.4004 -53.6563 -173.9439 -178.7253 59.1404 -56.4066 -58.4881 179.3777 63.8306 60.9931 -61.1411 -176.6882 -177.9065 -56.6483 60.6406 -56.7536 64.5046 -178.2065 60.8265 -177.9153 -60.6264 -179.048 -54.6974 61.6196 58.6665 -176.9829 -60.6658 -57.5586 66.792 -176.8909 -174.6274 -54.078 66.468 60.2587 -179.1919 -58.646 -56.5496 63.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2840999999998 AuxInfo=1/0/N:13,11,12,18,17,9,10,14,19,20,16,15,21,8,7,4,5,6,3,1,2/E:(2,3)(6,7)(17,18)/CRV:17.1,18.1/rA:50SSOOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s10;s11s12;s8;s3s14;s3;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056701 0.000000 10.055300 10.701778 0.000000 2.820073 1.678819 9.711026 0.000000 2.872444 1.424223 11.975106 2.475414 0.000000 2.869437 1.422036 10.581299 2.491752 2.512965 0.000000 4.067309 4.864141 6.143247 4.422216 6.210156 4.766295 0.000000 13.778065 14.425476 3.738013 13.380103 15.687364 14.280088 9.865755 0.000000 14.410374 14.894126 4.440449 13.855233 16.184485 14.624212 10.418818 1.542560 0.000000 14.711563 15.378140 4.829191 14.245204 16.583662 15.336773 10.924273 1.543569 2.529521 0.000000 15.874312 16.391169 5.891687 15.376244 17.692195 16.097450 11.864218 2.537850 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3.091291 1.777237 0.000000 6.604289 7.814881 4.141953 8.252436 9.305952 7.055451 2.725622 7.699183 8.175148 8.959430 9.548163 10.227511 10.580645 6.481176 5.156307 2.796773 2.193291 1.107479 2.166795 4.086035 4.883589 7.613387 8.412502 7.511560 8.894976 9.210332 10.022418 9.511453 10.221649 11.107858 10.853714 11.537037 6.481434 6.815589 5.342680 5.104046 3.131651 2.613846 2.565479 3.110155 0.000000 6.826898 7.486514 4.131981 7.793987 9.018471 6.478505 2.729396 7.756374 8.013779 9.006815 9.465586 10.320483 10.504455 6.464909 5.179042 2.813566 2.182720 1.110809 2.178453 4.149704 5.056339 7.905673 8.029126 7.346783 9.087981 9.062279 9.810537 9.614945 10.491978 11.185783 10.608969 11.506004 6.655215 6.527572 5.089011 5.456045 2.610953 3.201117 3.102722 2.528450 1.780437 0.000000 5.641309 6.423574 5.051278 6.206909 8.039764 5.833636 2.158032 8.861538 9.422806 9.830524 10.942743 11.295438 11.728254 7.375410 6.444204 4.205474 2.757263 2.182201 1.117952 2.856851 4.298350 9.095912 9.338099 8.988622 9.686684 9.770808 11.430018 11.170415 11.531560 11.999847 11.749193 12.791611 7.247888 7.299054 6.653032 6.852729 4.459877 4.771257 3.055610 2.557439 3.091174 2.556156 0.000000 5.320186 6.751660 5.109230 6.745671 8.305477 6.409120 2.098168 8.859172 9.596341 9.845635 11.047910 11.264106 11.840925 7.443520 6.465081 4.222080 2.813418 2.178685 1.108055 2.721341 4.029727 8.886152 9.708612 9.149380 9.571657 9.970297 11.639711 11.111113 11.336458 11.986775 12.017749 12.861725 7.153357 7.615264 6.876368 6.607536 4.795063 4.413421 2.584993 3.194263 2.501484 3.094529 1.783369 0.000000 4.474427 5.057658 6.436337 5.586715 6.568143 4.140987 1.028288 10.165466 10.489177 11.372323 11.935770 12.718980 12.967102 8.832355 7.585094 5.153717 4.140596 2.683033 2.108610 2.104551 2.688554 10.262138 10.504895 9.816081 11.357566 11.425460 12.283524 12.046104 12.854636 13.558943 13.074770 13.969807 8.890269 8.889717 7.564705 7.778583 5.089676 5.359931 4.668147 4.388528 2.954076 2.484037 2.591941 2.984843 0.000000 3.010300 3.650449 7.836269 3.517302 5.252496 3.461320 2.176512 11.665215 12.190805 12.671066 13.694509 14.123179 14.546801 10.203860 9.188063 6.824184 5.448024 4.363710 2.957434 1.114939 2.176530 11.826803 12.128319 11.673348 12.498025 12.635302 14.140492 13.867710 14.309664 14.841556 14.586939 15.597544 10.055312 10.159974 9.344638 9.478022 6.982747 7.166717 5.629033 5.412364 4.819933 4.532009 2.866400 3.278901 2.558146 0.000000 2.985116 4.676205 7.477578 4.748159 6.144065 4.757478 2.094706 11.252496 11.938167 12.245784 13.394251 13.667985 14.225118 9.834486 8.819897 6.488655 5.110099 4.088699 2.670724 1.106892 2.179593 11.269153 12.021498 11.437899 11.961494 12.344655 13.941431 13.448056 13.733314 14.386501 14.384137 15.246165 9.551705 9.962531 9.147061 8.939532 6.890533 6.619779 4.989082 5.352949 4.247992 4.639034 3.057461 2.404221 2.987493 1.784664 0.000000 2.439592 4.091152 8.612742 5.139712 5.274552 3.969407 2.682740 12.287621 12.777039 13.482577 14.155380 14.794576 15.191658 11.006511 9.749964 7.340917 6.296851 4.882501 4.009116 2.205836 1.105826 12.185990 12.955045 12.088726 13.318257 13.683536 14.589506 14.099090 14.767768 15.634641 15.435065 16.152574 10.887816 11.245540 9.904430 9.697944 7.528392 7.214863 6.405765 6.779182 4.615841 5.115641 4.731968 4.113866 2.971630 3.113548 2.572438 0.000000 2.434981 2.829233 8.941611 3.973899 4.177131 2.255821 2.763110 12.686459 13.039189 13.883700 14.468148 15.233418 15.515702 11.353103 10.106515 7.662406 6.586618 5.136895 4.209242 2.192334 1.110733 12.726397 13.076922 12.342778 13.811726 13.956727 14.811415 14.531229 15.324983 16.067899 15.643980 16.508976 11.342198 11.432445 10.114472 10.223310 7.642137 7.749730 6.921634 6.830491 5.179574 5.049107 4.601476 4.674379 2.575371 2.513197 3.104417 1.794178 0.000000 4.168588 2.360045 12.042987 1.003761 2.810340 3.235644 6.428899 15.831066 16.246914 16.780285 17.772217 18.260731 18.607362 14.343335 13.387480 11.069922 9.729959 8.662431 7.346868 5.260541 5.023860 16.098090 16.039573 15.731331 16.641926 16.606268 18.123665 18.042500 18.544587 18.933073 18.521805 19.678858 14.238923 14.138063 13.423231 13.779137 11.053684 11.495468 9.980358 9.490421 9.138146 8.570097 7.024873 7.679990 6.398706 4.433283 5.740856 6.049565 4.773330 0.000000 1.1146455 0.0338651 0.0336700 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= 244 244 245 246 246 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 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= 18528 NPrTT= 89779 LenC2= 11776 LenP2D= 35523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.75D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 244 244 245 246 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1700.21643745266 -1699.93710216638 0.279335286278 -1700.71049315416 -0.773390987786 -1698.24554784858 2.464945305587 -1700.92264332458 -2.677095476005 -1701.01146037990 -0.088817055321 -1701.02920511710 -0.017744737198 -1701.03245315202 -0.003248034918 -1701.03262087767 -0.000167725650 -1701.03268512026 -0.000064242595 -1701.03273332320 -0.000048202939 -1701.03273211470 0.000001208496 -1701.03273376806 -0.000001653357 -1701.03273386209 -0.000000094027 -1701.03273392736 -0.000000065273 -1701.03273393516 -0.000000007802 -1701.03273393576 -0.000000000597 -1701.03273393581 -0.000000000049 -1701.03273393577 0.000000000036 -1701.03273394 19 1.696578708612e+03 -7.748884636971e+03 2.478371894117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47201078e+00 -5.66954339e-02 2.68162479e-02 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 16 8 8 8 8 7 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 1 1 -0.002399666 0.054493628 -0.074738494 0.091349638 0.072287515 -0.016277062 -0.000209905 0.004603120 0.003305028 0.056464929 0.012206079 0.028535723 -0.191619787 0.082034696 0.064502420 0.028596255 -0.215975957 -0.018226078 -0.001595521 0.016968683 0.008333954 -0.003334459 0.005407090 0.005841283 -0.000921358 -0.003084953 -0.004539699 0.001037631 0.001555279 -0.004546026 0.002765915 -0.007727499 0.002425111 0.005498981 0.006513994 0.002034480 0.006504140 -0.001365668 -0.000646232 0.005090909 -0.000402449 -0.005309663 -0.002997147 0.011779696 0.009634165 -0.000754371 0.013976450 0.009132975 -0.000740033 -0.004806440 -0.002079645 -0.003095351 0.005896336 -0.001308880 -0.003777744 -0.006241207 -0.012772465 0.013166183 -0.004453578 -0.000967801 0.016636826 -0.012038766 -0.006884334 0.000155559 0.000285525 0.002885133 0.000137028 0.002123925 0.002321453 -0.000947948 -0.001761564 -0.001049678 -0.001399864 0.001298541 -0.001305836 -0.000560246 -0.001506085 0.002578849 0.000752211 -0.001575991 0.000565783 -0.000320742 0.001067951 -0.002066027 -0.000812466 -0.001146583 -0.001917240 0.001420190 0.001123925 0.000446606 -0.001433289 0.000328283 0.001857363 0.001687513 -0.000380801 -0.000451659 -0.000517149 -0.002561567 -0.003253448 0.000623459 -0.002965495 0.000223230 0.003113509 -0.006115415 0.000160914 0.005153486 -0.001657976 -0.005758181 -0.004136826 -0.006955782 0.000141362 -0.003376506 -0.002559253 -0.006553511 0.000519641 -0.002432083 -0.002190582 0.000897883 -0.003126568 -0.000897245 -0.001436741 0.001897795 0.001294407 -0.000838257 -0.001236195 0.002622689 -0.000216644 -0.000862463 0.003468469 -0.000240625 -0.003653203 0.000687732 0.000388263 -0.005036815 0.000544040 -0.000744819 0.000003946 -0.003510425 -0.000067024 -0.005838702 -0.001771281 -0.002187856 0.002148855 0.005637573 -0.002345845 0.003660362 0.002642237 -0.008931958 0.005807385 0.017198512 0.215975957 0.028883823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1701.14537854516 -1701.14548088905 -0.000102343895 -1701.14527705298 0.000203836074 -1701.14546223211 -0.000185179131 -1701.14545490429 0.000007327819 -1701.14548686856 -0.000031964275 -1701.14545773265 0.000029135912 -1701.14545652510 0.000001207553 -1701.14545720008 -0.000000674979 -1701.14545347782 0.000003722255 -1701.14545783472 -0.000004356897 -1701.14545819244 -0.000000357723 -1701.14545820164 -0.000000009198 -1701.14545820111 0.000000000533 -1701.14545820195 -0.000000000844 -1701.14545820199 -0.000000000036 -1701.14545820 16 1.694426465988e+03 -7.586977097371e+03 2.399340192470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.20780 1.17431 0.81420 0.72227 0.63541 0.86108 0.89041 0.90118 0.06765 0.17705 0.20024 1.17430 0.81424 0.72226 0.63010 0.85518 0.89421 0.90224 0.06406 0.15607 0.19011 1.17430 0.81424 0.72233 0.62786 0.87351 0.87516 0.90355 0.11429 0.10402 0.19359 1.17431 0.81428 0.72373 0.62107 0.89350 0.85645 0.90084 0.14909 0.06426 0.18487 1.17428 0.81415 0.72316 0.64931 0.86020 0.89714 0.90946 0.06973 0.16404 0.18824 1.17443 0.81415 0.74377 0.61282 0.75523 0.89176 0.93086 0.01502 0.15171 0.18738 1.17443 0.81416 0.74390 0.60730 0.77783 0.87516 0.92558 0.02030 0.13435 0.17842 1.17427 0.81423 0.72477 0.61559 0.85055 0.89229 0.92507 0.05226 0.14347 0.19091 1.17429 0.81424 0.72299 0.62346 0.85523 0.88309 0.92220 0.07304 0.14024 0.17937 1.17434 0.81426 0.73295 0.62171 0.80486 0.89095 0.92962 0.02897 0.14358 0.22063 1.17434 0.81429 0.73438 0.59706 0.80349 0.89196 0.93346 -0.00289 0.13284 0.18641 1.17435 0.81412 0.71697 0.83067 0.79657 0.89835 0.94542 0.10811 0.19646 0.28244 0.51520 0.29973 0.51246 0.29735 0.51726 0.28017 0.51519 0.28618 0.51277 0.29640 0.51506 0.28786 0.51333 0.29726 0.51351 0.29473 0.51510 0.28764 0.51326 0.29856 0.51537 0.28564 0.51109 0.27584 0.51224 0.27769 0.51698 0.28861 0.51504 0.30172 0.51478 0.30459 0.51482 0.30611 0.51144 0.28064 0.51132 0.27757 0.51186 0.27359 0.51276 0.30118 0.51137 0.28611 0.51454 0.26538 0.50134 0.22781 0.50885 0.26157 0.51305 0.26627 0.50255 0.19948 0.49581 0.19506 0.47341 0.14758 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 S O O O O N 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 H H 0.098044 0.969955 -0.272181 -0.558965 -0.496226 -0.503316 -0.279509 0.025569 -0.450911 -0.443794 -0.402764 -0.402866 -0.382403 -0.449703 -0.277128 -0.251427 -0.383410 -0.388150 -0.361898 -0.265339 -0.763457 0.185070 0.190192 0.202564 0.198629 0.190826 0.197074 0.189411 0.191757 0.197257 0.188176 0.198998 0.213065 0.210063 0.194406 0.183240 0.180632 0.179072 0.207918 0.211107 0.214554 0.186056 0.202514 0.220078 0.270856 0.229581 0.220678 0.297967 0.309131 0.379004 0.00000 2.04777252e+00 -7.09697938e-02 -1.42658732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2049 -0.1804 -0.3626 5.2207 -196.8053 -149.8613 -140.1459 -12.4168 -8.0578 0.5934 -34.5344 12.4095 22.1249 -12.4168 -8.0578 0.5934 946.1843 -10.7745 9.7976 129.1208 86.8293 85.8371 49.2641 -0.0512 -11.3670 -15.6654 -44583.4874 -840.6402 -616.3613 -748.0310 -1060.9467 244.0674 34.7564 -151.6234 54.7078 -6878.9641 -5959.1206 -260.7691 164.3272 74.5066 46.4388 0 -1701.1454582 6.93E-9 2.044E-5 -25.6755119,9.2261646,16.4493473,-9.2316006,-5.9908127,0.4411702 C01 [X(C14H29N1O4S2)] 2.0477725 -0.0709698 -0.1426587 @ 0.000009155 0.000042996 -0.000096571 -0.000086024 -0.000087475 0.000079651 0.000009622 -0.000030126 -0.000018099 0.000005926 -0.000000795 0.000023454 0.000061027 0.000037334 -0.000039167 0.000004882 -0.000015671 0.000017342 0.000020636 -0.000027144 -0.000009609 0.000009175 -0.000008805 0.000008318 0.000001979 0.000001409 -0.000011865 -0.000003346 -0.000001459 -0.000000023 -0.000002168 0.000006255 -0.000002705 -0.000002496 0.000006381 0.000007604 0.000003166 -0.000001684 -0.000004383 -0.000009124 0.000002164 0.000002739 -0.000032879 0.000027391 0.000019565 0.000021275 0.000028975 0.000013680 0.000012298 0.000008104 0.000004963 0.000004124 -0.000013856 -0.000001887 0.000009580 0.000017661 0.000014538 -0.000071542 0.000028230 -0.000001232 0.000020894 0.000005603 0.000043620 0.000000109 0.000011210 -0.000002107 0.000001180 -0.000007450 -0.000007347 0.000006092 0.000005110 -0.000011086 -0.000002555 0.000001037 0.000015626 0.000000534 -0.000004978 0.000008978 0.000000344 0.000002855 -0.000016266 0.000000771 0.000010817 -0.000011304 -0.000000752 0.000007165 0.000006222 -0.000002347 0.000000294 0.000007646 -0.000001201 -0.000004388 -0.000003526 -0.000002881 0.000002755 -0.000003667 0.000002673 0.000001277 0.000007513 0.000000353 -0.000006066 0.000003105 0.000001720 -0.000002948 -0.000014280 0.000003623 0.000003206 -0.000003711 -0.000003836 -0.000005222 -0.000012166 -0.000001078 0.000002060 -0.000001925 -0.000008407 -0.000002678 0.000007870 0.000000038 -0.000006009 0.000005064 -0.000003168 0.000011062 -0.000006680 0.000005101 0.000002298 -0.000005760 -0.000004031 -0.000012924 -0.000004058 -0.000005173 0.000001825 0.000009192 -0.000001961 0.000005434 -0.000002591 0.000013877 -0.000014830 -0.000003360 0.000013421 -0.000000151 0.000013536 -0.000005268 0.000010116 -0.000016719 0.000003375 0.000003010 -0.000014466 0.000003282 -0.000039375 0.000006335 310.2840999999998 AuxInfo=1/0/N:13,11,12,18,17,9,10,14,19,20,16,15,21,8,7,3,1;4,5,6,2/E:(2,3)(6,7);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11s12;s8;s3s14;s3;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210345 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H29NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:13,11,12,18,17,9,10,14,19,20,16,15,21,8,7,3,1;4,5,6,2/E:(2,3)(6,7);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11s12;s8;s3s14;s3;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15706.inp" -scrdir="/scratch/" chk=000210345-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 000210345 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 32 16 16 16 16 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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| 0.000187 0.000056 0.101710 0.024239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.365400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.0649709688 284 644 284 92 92 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 0 310.2840999999998 AuxInfo=1/0/N:13,11,12,18,17,9,10,14,19,20,16,15,21,8,7,3,1;4,5,6,2/E:(2,3)(6,7);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11s12;s8;s3s14;s3;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482022 0.000000 10.259629 11.271360 0.000000 3.272654 1.862513 11.243290 0.000000 3.521672 1.617852 12.860157 2.805557 0.000000 3.336674 1.625409 10.445424 2.826647 2.789956 0.000000 4.132183 5.155021 6.256055 5.532889 6.697136 4.540052 0.000000 14.048104 15.078986 3.829901 15.052798 16.659827 14.187241 10.042688 0.000000 14.612515 15.458917 4.521076 15.512337 17.016123 14.432231 10.515747 1.552957 0.000000 15.120382 16.174026 4.942392 16.013314 17.773842 15.344625 11.186345 1.552146 2.544795 0.000000 16.056249 16.936879 5.999114 17.032807 18.482465 15.894099 11.969447 2.571393 1.547908 2.975325 0.000000 16.518774 17.591657 6.323251 17.489786 19.181974 16.727085 12.562335 2.574505 2.984765 1.546204 2.549250 0.000000 16.988113 17.904334 6.756397 17.872077 19.478006 16.921690 12.931526 3.011964 2.558856 2.551622 1.546916 1.547137 0.000000 12.659453 13.664014 2.417618 13.568563 15.258073 12.813450 8.673364 1.549101 2.585453 2.543559 3.959464 3.933899 4.442156 0.000000 11.539218 12.534580 1.470475 12.596504 14.103956 11.628614 7.491833 2.590204 3.147409 3.937379 4.584408 5.160314 5.456557 1.532746 0.000000 9.124713 10.112970 1.465654 10.256384 11.673956 9.231624 5.053938 5.025268 5.492041 6.283299 6.938866 7.581158 7.889745 3.759754 2.446566 0.000000 7.854366 8.884627 2.415585 8.898014 10.473179 8.134215 3.865092 6.238334 6.843388 7.327341 8.325382 8.727485 9.159353 4.823250 3.762227 1.532258 0.000000 6.587619 7.582986 3.814565 7.814385 9.138729 6.782176 2.493999 7.564200 8.029887 8.752122 9.481324 10.100309 10.442846 6.226352 5.001625 2.560303 1.544923 0.000000 5.320423 6.395658 4.971742 6.463447 7.981039 5.813030 1.474595 8.792750 9.366218 9.858231 10.845119 11.272318 11.713185 7.372038 6.298961 3.927545 2.556933 1.540993 0.000000 2.829040 4.046922 7.485687 4.304177 5.589781 3.835933 1.467986 11.299970 11.850591 12.366098 13.319335 13.779311 14.221517 9.887422 8.791409 6.384388 5.070741 3.855088 2.517142 0.000000 1.868902 3.219975 8.670211 4.104030 4.583673 3.115206 2.446339 12.436606 12.915128 13.584798 14.344835 14.949962 15.337724 11.085843 9.886752 7.448239 6.280905 4.900606 3.811729 1.539947 0.000000 14.042119 15.212507 4.073698 15.280280 16.774114 14.357096 10.098596 1.114047 2.168434 2.166782 2.810522 2.811344 3.378450 2.172514 2.801377 5.126662 6.385234 7.635478 8.895715 11.363587 12.430793 0.000000 14.685613 15.385555 4.654246 15.350856 16.949850 14.326868 10.575057 2.179286 1.111258 2.823906 2.184097 3.399054 2.840954 2.795208 3.465870 5.664115 6.917118 8.127270 9.406630 11.886200 13.001366 3.083969 0.000000 14.011855 14.829089 4.235277 14.994284 16.358993 13.753969 9.905674 2.200467 1.107859 3.512857 2.183488 3.990028 3.513305 2.844255 2.819424 4.949630 6.397295 7.438233 8.852617 11.288174 12.266398 2.506061 1.780599 0.000000 14.886389 16.062606 4.956531 15.849893 17.665532 15.333422 11.073213 2.189230 3.506984 1.108329 3.983833 2.191208 3.514108 2.758938 4.170851 6.342279 7.237247 8.703625 9.704366 12.178415 13.429107 2.497237 3.831262 4.358626 0.000000 15.216339 16.137222 5.084731 15.882314 17.745358 15.286071 11.273048 2.178988 2.821040 1.111060 3.384537 2.179793 2.827818 2.758508 4.226190 6.467403 7.419745 8.873714 9.920964 12.425692 13.697924 3.083044 2.645282 3.836695 1.780241 0.000000 16.518647 17.276120 6.634491 17.416346 18.799874 16.155269 12.404651 3.528149 2.189874 3.981502 1.107595 3.512672 2.192818 4.767806 5.225976 7.453790 8.874683 9.943050 11.345888 13.787039 14.766284 3.819160 2.505815 2.515394 5.032477 4.211798 0.000000 16.086284 17.085501 6.198154 17.267500 18.614012 16.070909 12.049221 2.849805 2.180002 3.386630 1.110220 2.825873 2.178385 4.288300 4.744367 7.046554 8.474002 9.571347 10.965415 13.408825 14.372067 2.634241 3.095728 2.494805 4.217581 4.066796 1.779953 0.000000 16.568005 17.762110 6.526720 17.737950 19.337872 16.929207 12.663300 2.855348 3.397328 2.181295 2.829065 1.110086 2.180049 4.265930 5.326345 7.706223 8.886789 10.210649 11.406579 13.885659 15.001662 2.638140 4.080901 4.224112 2.506774 3.094407 3.839017 2.652602 0.000000 17.278858 18.358525 7.128513 18.171634 19.959760 17.532005 13.367490 3.530492 3.989985 2.189346 3.512402 1.107546 2.192807 4.729267 6.073314 8.454193 9.510197 10.933687 12.034652 14.537312 15.757309 3.819847 4.225829 5.038390 2.527653 2.501679 4.358619 3.836870 1.779899 0.000000 17.144666 17.938327 6.923906 17.826794 19.518582 16.930477 13.072399 3.418273 2.837259 2.829238 2.180013 2.179820 1.110094 4.627288 5.720037 8.094983 9.299738 10.607641 11.834926 14.343384 15.504734 4.061733 2.667962 3.840121 3.837513 2.652116 2.505202 3.091787 3.092555 2.503084 0.000000 17.996392 18.935595 7.794637 18.938536 20.501582 17.940519 13.941912 4.018195 3.519464 3.514456 2.192349 2.193696 1.107463 5.498727 6.458551 8.889813 10.192410 11.448861 12.744206 15.246036 16.333254 4.203690 3.849920 4.352777 4.359100 3.838789 2.534973 2.501452 2.503471 2.538175 1.781009 0.000000 12.453887 13.600921 2.534119 13.435651 15.201464 12.869220 8.604760 2.182278 3.532410 2.723467 4.748723 4.182085 5.016682 1.107959 2.143505 3.945707 4.765261 6.240007 7.240340 9.725602 10.972718 2.521944 3.791889 3.860610 2.472198 3.023812 5.661382 4.968176 4.408761 4.835106 5.254025 6.033773 0.000000 12.773166 13.614193 2.703702 13.413357 15.217459 12.731626 8.780054 2.189033 2.839214 2.808843 4.259600 4.241738 4.606064 1.108195 2.163410 4.051979 4.964448 6.389997 7.456387 9.961318 11.219119 3.095173 2.594013 3.204459 3.138538 2.563219 4.936680 4.828390 4.813861 4.907332 4.521153 5.709339 1.777428 0.000000 11.737849 12.550900 2.120943 12.674593 14.099918 11.524565 7.622343 2.951873 2.927288 4.375078 4.386581 5.462840 5.445052 2.200944 1.112508 2.678603 4.094110 5.151581 6.537067 8.985144 10.015896 3.294002 3.099810 2.336682 4.840968 4.541527 4.809724 4.647721 5.714184 6.421439 5.619355 6.427787 3.083284 2.487067 0.000000 11.617714 12.766571 2.124485 12.947768 14.307993 11.894688 7.645856 2.791587 3.415261 4.207323 4.635878 5.247742 5.601638 2.190314 1.114881 2.728336 4.097458 5.188013 6.532543 8.959741 9.957445 2.542542 4.028192 2.966040 4.360749 4.746805 5.326698 4.529044 5.179453 6.221014 6.063851 6.504077 2.565461 3.096162 1.801787 0.000000 9.341202 10.088630 2.124478 10.295433 11.626949 9.056333 5.211922 5.256754 5.408936 6.590318 6.856064 7.823238 7.917746 4.098635 2.728715 1.114832 2.191798 2.815682 4.258065 6.609626 7.589770 5.461653 5.471778 4.742982 6.822481 6.688232 7.214170 7.039354 8.021987 8.734115 8.049323 8.907857 4.540051 4.233428 2.482511 3.138474 0.000000 9.180262 10.343402 2.125697 10.641363 11.862611 9.497274 5.220272 5.164389 5.659241 6.502454 6.985758 7.685044 8.018744 4.105434 2.692848 1.114656 2.189775 2.833193 4.246408 6.568414 7.486720 5.025640 6.030537 5.026257 6.527690 6.861963 7.525759 6.917427 7.652066 8.611333 8.367012 8.950855 4.242602 4.644206 3.003001 2.496842 1.801080 0.000000 7.879261 9.159696 2.632649 9.104007 10.741834 8.586016 4.162409 6.296061 7.125394 7.265078 8.563870 8.679647 9.288646 4.883836 4.002010 2.155366 1.107203 2.188803 2.784042 5.189579 6.444975 6.349145 7.283011 6.782332 7.010542 7.430457 9.225681 8.647269 8.768399 9.406891 9.490090 10.309556 4.578097 5.139328 4.590310 4.204651 3.093248 2.512022 0.000000 8.084650 8.897560 2.610190 8.718230 10.508184 8.128278 4.176545 6.350719 6.916386 7.316551 8.446399 8.777280 9.183572 4.853797 4.011501 2.155485 1.107152 2.190541 2.818405 5.260695 6.587710 6.678255 6.816916 6.569536 7.253049 7.243472 8.966290 8.732931 9.067783 9.491587 9.193891 10.254760 4.822119 4.748092 4.264626 4.600946 2.532559 3.091291 1.777237 0.000000 6.604289 7.814880 4.141953 8.252436 9.305952 7.055451 2.725622 7.699183 8.175148 8.959430 9.548164 10.227511 10.580645 6.481175 5.156307 2.796773 2.193291 1.107479 2.166795 4.086035 4.883589 7.613387 8.412502 7.511561 8.894976 9.210332 10.022418 9.511453 10.221650 11.107857 10.853714 11.537037 6.481434 6.815589 5.342680 5.104046 3.131651 2.613846 2.565479 3.110155 0.000000 6.826898 7.486514 4.131982 7.793987 9.018471 6.478505 2.729396 7.756375 8.013779 9.006816 9.465586 10.320483 10.504456 6.464909 5.179042 2.813567 2.182721 1.110810 2.178452 4.149704 5.056339 7.905674 8.029126 7.346783 9.087982 9.062280 9.810538 9.614946 10.491979 11.185783 10.608969 11.506004 6.655216 6.527573 5.089011 5.456046 2.610953 3.201118 3.102723 2.528450 1.780437 0.000000 5.641309 6.423573 5.051278 6.206908 8.039764 5.833636 2.158033 8.861538 9.422806 9.830524 10.942744 11.295438 11.728255 7.375410 6.444204 4.205475 2.757263 2.182201 1.117952 2.856851 4.298350 9.095913 9.338099 8.988623 9.686684 9.770808 11.430018 11.170415 11.531560 11.999847 11.749194 12.791611 7.247887 7.299054 6.653032 6.852729 4.459877 4.771257 3.055611 2.557439 3.091174 2.556156 0.000000 5.320186 6.751659 5.109231 6.745670 8.305477 6.409120 2.098168 8.859173 9.596341 9.845635 11.047911 11.264107 11.840925 7.443520 6.465081 4.222081 2.813418 2.178685 1.108055 2.721340 4.029727 8.886153 9.708612 9.149381 9.571658 9.970298 11.639711 11.111113 11.336458 11.986775 12.017750 12.861725 7.153357 7.615265 6.876367 6.607536 4.795063 4.413421 2.584994 3.194264 2.501483 3.094529 1.783369 0.000000 4.474427 5.057658 6.436337 5.586714 6.568143 4.140987 1.028288 10.165466 10.489177 11.372323 11.935770 12.718980 12.967102 8.832355 7.585094 5.153717 4.140596 2.683034 2.108610 2.104551 2.688554 10.262138 10.504895 9.816081 11.357566 11.425461 12.283524 12.046104 12.854636 13.558943 13.074770 13.969806 8.890269 8.889717 7.564704 7.778583 5.089676 5.359931 4.668147 4.388527 2.954076 2.484037 2.591940 2.984843 0.000000 3.010300 3.650449 7.836270 3.517301 5.252495 3.461319 2.176512 11.665215 12.190805 12.671066 13.694509 14.123179 14.546801 10.203860 9.188063 6.824184 5.448024 4.363710 2.957434 1.114939 2.176531 11.826803 12.128319 11.673349 12.498025 12.635302 14.140492 13.867710 14.309664 14.841555 14.586939 15.597544 10.055312 10.159975 9.344638 9.478022 6.982746 7.166717 5.629034 5.412364 4.819933 4.532009 2.866400 3.278901 2.558146 0.000000 2.985117 4.676205 7.477578 4.748159 6.144065 4.757478 2.094705 11.252496 11.938166 12.245783 13.394251 13.667985 14.225118 9.834485 8.819896 6.488655 5.110098 4.088698 2.670724 1.106892 2.179593 11.269153 12.021498 11.437899 11.961494 12.344655 13.941430 13.448055 13.733313 14.386500 14.384137 15.246164 9.551704 9.962531 9.147060 8.939531 6.890532 6.619778 4.989081 5.352948 4.247991 4.639033 3.057461 2.404221 2.987492 1.784664 0.000000 2.439592 4.091152 8.612743 5.139711 5.274552 3.969407 2.682740 12.287622 12.777039 13.482577 14.155381 14.794576 15.191659 11.006511 9.749965 7.340918 6.296851 4.882502 4.009117 2.205836 1.105826 12.185991 12.955046 12.088727 13.318257 13.683537 14.589506 14.099091 14.767768 15.634641 15.435066 16.152574 10.887816 11.245541 9.904430 9.697944 7.528392 7.214863 6.405765 6.779183 4.615842 5.115641 4.731968 4.113866 2.971630 3.113549 2.572438 0.000000 2.434980 2.829233 8.941612 3.973898 4.177131 2.255821 2.763110 12.686459 13.039188 13.883700 14.468149 15.233418 15.515702 11.353103 10.106516 7.662407 6.586618 5.136895 4.209242 2.192334 1.110733 12.726398 13.076922 12.342778 13.811726 13.956727 14.811415 14.531229 15.324984 16.067899 15.643981 16.508975 11.342198 11.432446 10.114472 10.223310 7.642137 7.749730 6.921634 6.830491 5.179574 5.049107 4.601476 4.674379 2.575371 2.513197 3.104417 1.794178 0.000000 4.168588 2.360045 12.042987 1.003762 2.810340 3.235643 6.428899 15.831066 16.246914 16.780285 17.772217 18.260731 18.607363 14.343335 13.387481 11.069922 9.729959 8.662431 7.346868 5.260541 5.023860 16.098091 16.039573 15.731331 16.641926 16.606268 18.123665 18.042500 18.544587 18.933073 18.521805 19.678858 14.238922 14.138063 13.423231 13.779137 11.053684 11.495468 9.980358 9.490420 9.138146 8.570097 7.024873 7.679989 6.398706 4.433283 5.740856 6.049564 4.773329 0.000000 C14H29NO4S2 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 0 310.2840999999998 AuxInfo=1/0/N:13,11,12,18,17,9,10,14,19,20,16,15,21,8,7,3,1;4,5,6,2/E:(2,3)(6,7);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11s12;s8;s3s14;s3;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1146455 0.0338651 0.0336700 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= 18528 NPrTT= 89779 LenC2= 11776 LenP2D= 35523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.75D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 245 247 247 248 248 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1700.27875669148 -1700.57106109297 -0.292304401485 -1700.43417124877 0.136889844198 -1698.40480907430 2.029362174471 -1698.40479602592 0.000013048382 -1697.04585950644 1.358936519480 -1679.73917847287 17.306681033565 -1692.91897917160 -13.179800698725 -1697.84388179553 -4.924902623936 -1700.24880099953 -2.404919204001 -1700.21656737750 0.032233622038 -1700.80656601651 -0.589998639011 -1700.03848735500 0.768078661506 -1700.22677394593 -0.188286590931 -1701.02701794394 -0.800243998007 -1701.12868453475 -0.101666590807 -1701.13774756687 -0.009063032126 -1701.14374161064 -0.005994043772 -1701.14442279641 -0.000681185762 -1701.14526903985 -0.000846243444 -1701.14527814544 -0.000009105591 -1701.14528504172 -0.000006896276 -1701.14529401991 -0.000008978196 -1701.14529487695 -0.000000857034 -1701.14529499730 -0.000000120355 -1701.14529501406 -0.000000016753 -1701.14529501991 -0.000000005852 -1701.14529502438 -0.000000004467 -1701.14529502446 -0.000000000083 -1701.14529502439 0.000000000068 -1701.14529502 30 1.694427185280e+03 -7.586977893878e+03 2.399340442604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519903. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.91D+04 1.69D+02. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.06D+04 1.45D+01. 150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.85D+01 7.32D-01. 150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.84D-02 2.97D-02. 70 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.81D-06 1.90D-04. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.06D-10 2.20D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 6.00D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.318 22.553 195.470 19.936 4.939 181.868 1905.079 117.249 494.029 138.480 47.541 371.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4059.900S 2017-11-11T01:51:04.000+01:00 -88.31236 -88.12278 -18.81169 -18.80264 -18.80143 -18.75726 -14.01335 -9.94678 -9.94433 -9.94303 -9.93886 -9.93765 -9.90891 -9.90053 -9.89773 -9.88755 -9.88724 -9.88703 -9.88646 -9.88626 -9.88553 -7.90300 -7.72140 -5.92310 -5.92215 -5.91901 -5.74614 -5.74079 -5.72949 -1.00725 -0.92673 -0.92579 -0.91081 -0.84958 -0.75280 -0.74767 -0.72571 -0.69958 -0.67061 -0.66281 -0.64831 -0.62989 -0.60600 -0.57026 -0.55813 -0.55092 -0.53813 -0.53284 -0.51134 -0.48956 -0.48036 -0.46472 -0.45338 -0.43990 -0.43600 -0.43070 -0.42515 -0.42127 -0.41296 -0.40839 -0.39680 -0.38626 -0.38202 -0.37883 -0.37181 -0.36880 -0.36271 -0.34888 -0.34439 -0.33473 -0.32920 -0.32674 -0.32287 -0.31752 -0.31547 -0.30410 -0.29737 -0.29430 -0.29281 -0.29216 -0.28581 -0.28161 -0.27463 -0.26911 -0.26821 -0.26510 -0.25935 -0.25338 -0.24847 -0.22828 -0.20190 -0.19652 -0.18408 -0.10525 -0.04561 -0.02018 0.01839 0.04393 0.05095 0.05569 0.07378 0.08204 0.08521 0.09276 0.09935 0.10091 0.10364 0.10906 0.11187 0.11513 0.12015 0.13193 0.13353 0.13750 0.14199 0.14641 0.15167 0.15391 0.15548 0.15748 0.16679 0.16983 0.17574 0.17726 0.18333 0.18677 0.18876 0.19102 0.19659 0.19959 0.20320 0.20521 0.21068 0.21537 0.21672 0.22249 0.22664 0.22980 0.24044 0.24359 0.25207 0.25881 0.26268 0.26696 0.27376 0.28116 0.28344 0.29667 0.29901 0.30088 0.30620 0.31280 0.31928 0.32722 0.34087 0.34420 0.35161 0.35434 0.35847 0.36004 0.36857 0.37641 0.38648 0.38703 0.39893 0.40830 0.41500 0.42922 0.44099 0.44331 0.45189 0.46053 0.46708 0.47139 0.47882 0.48055 0.48745 0.48958 0.50306 0.51231 0.51994 0.52557 0.53668 0.54035 0.54529 0.55871 0.58807 0.59356 0.61091 0.61474 0.61630 0.65115 0.66831 0.69770 0.70781 0.71692 0.73167 0.74247 0.74950 0.75517 0.77229 0.77570 0.78851 0.81601 0.82839 0.83979 0.84903 0.87160 0.88751 0.89769 0.90595 0.92038 0.93055 0.94711 0.95689 0.96055 0.96730 0.97363 0.98384 0.98843 1.00793 1.01285 1.01783 1.03047 1.04797 1.06116 1.07459 1.09023 1.10722 1.11117 1.11700 1.13113 1.13975 1.14320 1.14776 1.15173 1.16033 1.17192 1.17932 1.18795 1.19170 1.19823 1.22394 1.23616 1.25629 1.28596 1.32121 1.34540 1.37934 1.41311 1.43989 1.50663 1.51629 1.54261 1.77892 4.97657 5.02018 5.02762 5.10404 5.12474 5.16912 7.09236 7.33395 22.45886 22.47879 22.51592 22.54380 22.56497 22.59712 22.60302 22.61030 22.62850 22.65582 22.67361 22.67745 22.68860 22.69853 31.47710 41.33220 41.36311 41.42296 41.55002 191.28325 191.56133 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 S O O O O N 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 H H 0.097963 0.970037 -0.272190 -0.558993 -0.496236 -0.503373 -0.279434 0.026011 -0.450768 -0.443929 -0.402846 -0.402837 -0.382167 -0.449850 -0.277121 -0.251360 -0.383394 -0.388092 -0.362034 -0.265345 -0.763257 0.184966 0.190100 0.202508 0.198639 0.190808 0.197082 0.189384 0.191694 0.197226 0.188089 0.198949 0.213088 0.210069 0.194372 0.183265 0.180593 0.179062 0.207904 0.211091 0.214542 0.186044 0.202528 0.220099 0.270856 0.229559 0.220667 0.297945 0.309081 0.379004 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 S S O O O O N C C C C C C C C C C C C C C 0.097963 0.970037 -0.272190 -0.179989 -0.496236 -0.503373 -0.008578 0.210978 -0.058160 -0.054482 -0.016380 -0.013917 0.004871 -0.026693 0.100516 0.108295 0.035601 0.012493 0.060593 0.184881 -0.156231 0.00000 -2.04914172e+00 -2.03410190e-02 -1.36138358e-01 4.61318011e+02 2.25531285e+01 1.95469546e+02 1.99360846e+01 4.93850934e+00 1.81867923e+02 -20.5130 -5.7715 -1.7960 -0.0015 0.0004 0.0023 5.1795 7.9045 16.2005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4331 7.1170 15.7486 19.3490 26.1525 35.8541 49.6630 57.0451 68.1412 89.1511 102.2460 107.7984 112.4125 122.1618 127.9681 134.8848 150.6448 153.5194 166.5807 184.4847 207.4413 213.9816 215.6969 236.1727 257.8204 285.6142 301.9210 306.7745 317.1014 364.7911 393.2041 401.8391 428.0810 430.3108 448.1320 477.3014 510.3752 523.9312 563.5660 609.9763 699.9280 744.4428 747.7592 763.0815 779.4249 793.7080 805.0017 826.8945 840.7999 869.0181 886.9808 907.9740 919.8921 922.1527 930.4711 961.3088 977.4085 992.9163 1019.9069 1024.6255 1044.1237 1052.1588 1055.4795 1057.1956 1065.5977 1070.3915 1070.7723 1087.3011 1098.9952 1111.2875 1114.0908 1116.0286 1144.4110 1154.9083 1159.6854 1180.1771 1188.0154 1193.1337 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