Gaussian 09 GINC-KIMIK2031 CBGUSER 000246492 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:16,10,17,14,8,19,18,12,6,9,13,11,7,20,15,3,5,4,2,1/CRV:3.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44O1O1CCCCC3CCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s4;s3;s5;s9;s7;s11;s1s12s13;s10;s11;s14;s17;s2s18s19;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s17;s16;s16;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31039.inp" -scrdir="/scratch/" chk=000246492.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 000246492 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 18 19 19 19 15 20 4 5 10 21 7 9 22 6 11 23 8 24 25 8 13 26 27 12 28 29 16 30 31 14 17 15 32 33 15 34 18 35 36 38 39 40 19 37 20 41 42 20 43 44 1.2131 1.2107 1.5531 1.5507 1.5444 1.1196 1.5145 1.5454 1.1236 1.5405 1.5153 1.1195 1.5291 1.1069 1.1078 1.5037 1.3443 1.1123 1.1106 1.5267 1.1091 1.1079 1.5259 1.1089 1.11 1.5058 1.3409 1.5177 1.109 1.1088 1.4754 1.0909 1.5301 1.1124 1.1091 1.0967 1.0958 1.0966 1.4931 1.0899 1.5131 1.1107 1.1095 1.5149 1.1141 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 11 5 5 5 8 8 24 4 4 8 6 6 6 7 7 26 4 4 4 12 12 28 3 3 3 16 16 30 5 5 14 9 9 9 15 15 32 7 7 15 11 11 11 18 18 35 1 1 12 10 10 10 38 38 39 11 11 19 14 14 14 20 20 41 17 17 17 20 20 43 2 2 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 5 10 21 10 21 21 7 9 22 9 22 22 6 11 23 11 23 23 8 24 25 24 25 25 8 13 13 7 26 27 26 27 27 12 28 29 28 29 29 16 30 31 30 31 31 14 17 17 15 32 33 32 33 33 15 34 34 18 35 36 35 36 36 12 13 13 38 39 40 39 40 40 19 37 37 20 41 42 41 42 42 20 43 44 43 44 44 18 19 19 111.2913 111.3793 107.6393 111.0173 107.8424 107.4685 113.466 109.3137 108.2829 111.0165 106.1523 108.4182 110.0334 111.9935 107.7269 109.4715 108.2313 109.2949 110.726 109.9842 110.3526 110.0363 109.8932 105.7331 117.3138 122.3939 120.11 112.5771 110.2253 109.4073 108.358 110.9807 105.0183 112.2477 109.7279 109.6901 109.3246 109.6632 105.9934 114.7264 109.1656 108.7088 109.3103 109.3271 105.168 115.8204 122.7675 121.4099 111.1009 110.7597 111.2114 109.7684 108.6019 105.2146 123.6325 122.3768 113.9904 112.2788 108.6529 110.9818 109.9626 109.0842 105.6685 121.3666 122.6916 115.9182 111.7867 111.8176 110.9454 107.481 107.2646 107.303 123.8913 121.8415 114.2641 111.9913 110.3149 110.6121 108.3108 109.826 105.5619 115.149 110.1799 109.7167 108.2154 108.7025 104.3064 121.7102 121.1692 117.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 5 5 5 10 10 10 21 21 21 4 4 4 10 10 10 21 21 21 4 4 4 5 5 5 21 21 21 3 3 9 9 22 22 3 3 3 7 7 7 22 22 22 3 3 3 11 11 11 23 23 23 3 3 6 6 23 23 5 5 5 24 24 24 25 25 25 4 4 4 13 13 13 4 4 8 8 4 4 4 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 5 17 17 17 5 5 14 14 9 9 32 32 33 33 7 7 34 34 11 11 11 35 35 35 36 36 36 11 11 11 37 37 37 14 14 41 41 42 42 17 17 43 43 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 7 9 22 7 9 22 7 9 22 6 11 23 6 11 23 6 11 23 16 30 31 16 30 31 16 30 31 8 13 8 13 8 13 12 28 29 12 28 29 12 28 29 8 24 25 8 24 25 8 24 25 14 17 14 17 14 17 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 15 34 15 34 15 32 33 15 32 33 15 32 33 38 39 40 38 39 40 38 39 40 18 35 36 18 35 36 19 37 19 37 1 13 1 13 1 13 1 12 1 12 20 41 42 20 41 42 20 41 42 20 43 44 20 43 44 2 19 2 19 2 19 2 18 2 18 2 18 -46.6565 -171.158 70.9127 -171.1234 64.3751 -53.5542 71.312 -53.1895 -171.1188 56.6525 178.653 -61.1328 -178.6768 -56.6764 63.5379 -61.1933 60.8071 -178.9786 60.6777 -62.3797 -176.5946 -63.9431 172.9994 58.7845 178.3457 55.2882 -58.9267 41.463 -143.4436 165.0386 -19.8679 -77.3386 97.7549 173.3658 51.5952 -64.4584 47.4449 -74.3257 169.6206 -68.7897 169.4397 53.3861 -60.3131 177.8571 61.5845 176.2018 54.372 -61.9006 57.1594 -64.6703 179.057 122.7139 -56.7519 -114.9648 65.5694 3.418 -176.0478 53.5404 -67.5705 177.4313 175.3396 54.2287 -60.7695 -68.6262 170.2629 55.2647 -44.8099 77.3618 -167.8248 139.9791 -97.8492 16.9641 0.0382 -179.7167 174.9984 -4.7565 -55.8119 -178.0862 65.2877 66.1886 -56.0856 -172.7117 -178.003 59.7227 -56.9034 -59.2707 61.291 -178.9552 63.709 -175.7292 -55.9754 178.3353 -61.1029 58.6509 152.7792 -85.3705 30.3984 -27.7471 94.1032 -150.1279 179.0401 -0.2759 -0.3965 -179.7125 -146.2317 35.4908 -23.3843 158.3382 91.148 -87.1295 173.726 -8.0216 -6.5006 171.7519 47.9919 -72.7256 170.8587 -73.1089 166.1736 49.758 171.4416 50.7241 -65.6915 6.8656 129.5804 -116.1281 -173.7718 -51.057 63.2346 138.4791 -43.3055 -99.648 78.5674 15.1679 -166.6168 -165.6339 16.1405 70.6074 -107.6182 -42.1015 139.6729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12684 LenP2D= 40964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00193 0.00318 0.00431 0.00534 0.00553 0.00606 0.00679 0.00717 0.01024 0.01146 0.01236 0.01401 0.01711 0.01977 0.02219 0.02376 0.02548 0.02917 0.03345 0.03411 0.03459 0.03656 0.03826 0.04119 0.04328 0.04450 0.04661 0.04697 0.04831 0.04857 0.04905 0.05004 0.05223 0.05396 0.05504 0.05513 0.05591 0.05768 0.05911 0.05966 0.06129 0.06196 0.06631 0.08084 0.08128 0.08409 0.08781 0.08928 0.08986 0.09249 0.09328 0.09403 0.09505 0.10294 0.11069 0.11159 0.11681 0.12596 0.12635 0.13486 0.14887 0.15678 0.15990 0.16009 0.16029 0.16129 0.16473 0.18124 0.18804 0.19707 0.19875 0.20660 0.21241 0.22742 0.23020 0.23373 0.24441 0.24913 0.25105 0.26895 0.26946 0.27353 0.28473 0.28809 0.28875 0.29131 0.29624 0.29792 0.29987 0.30105 0.30592 0.30771 0.31224 0.31371 0.31530 0.31606 0.31678 0.32006 0.32164 0.32277 0.32352 0.32364 0.32504 0.32545 0.32646 0.32690 0.32700 0.32727 0.32743 0.32757 0.32800 0.32920 0.32935 0.33049 0.33277 0.33991 0.34168 0.34309 0.34606 0.34820 0.36022 0.54191 0.55233 0.80727 0.98678 RFO step: Lambda=-2.88252034D-08. 1 2 3 0.00163278 0.00000151 0.00000000 0.00000093 0.00000010 0.00000010 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.39867 2.37931 2.97184 2.95473 2.94316 2.10271 2.88682 2.93305 2.10679 2.93584 2.90095 2.10100 2.92087 2.09203 2.09269 2.86451 2.59262 2.10198 2.08878 2.91622 2.09597 2.08801 2.92313 2.09100 2.09098 2.88016 2.57324 2.88810 2.08622 2.09842 2.79140 2.07468 2.93194 2.09921 2.09392 2.08989 2.08945 2.08847 2.86900 2.07772 2.87851 2.09752 2.08454 2.89317 2.10278 2.09338 1.95529 1.95113 1.85728 1.96040 1.86504 1.86716 1.95563 1.93127 1.86552 1.95099 1.85877 1.89727 1.92458 1.98816 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2.01932 1.95724 1.95463 1.92444 1.87903 1.87116 1.87329 2.17411 2.09008 2.01823 1.94387 1.88812 1.95553 1.87503 1.90832 1.89036 1.99296 1.92633 1.94300 1.87491 1.88427 1.83427 2.14336 2.12672 2.01300 -0.85491 -3.04510 1.17506 -3.07279 1.02020 -1.04282 1.17763 -1.01257 -3.07559 0.96539 3.13160 -1.06708 -3.10490 -0.93870 1.14581 -1.06232 1.10389 -3.09479 1.03250 -1.11869 -3.11526 -1.18260 2.94940 0.95283 3.05920 0.90801 -1.08855 0.80217 -2.38313 2.98152 -0.20378 -1.23178 1.86610 2.92508 0.81383 -1.21937 0.73228 -1.37896 2.87102 -1.31460 2.85734 0.82414 -0.99954 -3.12790 1.11858 3.07738 0.94901 -1.08769 1.03894 -1.08942 -3.12613 2.22530 -0.93417 -1.88820 1.23552 0.14240 -3.01706 0.92889 -1.15551 3.09336 3.05860 0.97420 -1.06012 -1.17979 3.01900 0.98468 -0.84291 1.24063 -3.01160 2.34159 -1.85806 0.17290 -0.11602 3.09343 2.97997 -0.09376 -0.95532 -3.08761 1.12460 1.15177 -0.98052 -3.05150 -3.10011 1.05078 -1.02019 -1.09739 1.01742 3.10210 1.05619 -3.11219 -1.02751 3.06206 -1.10632 0.97836 2.74115 -1.40297 0.61445 -0.38287 1.75619 -2.50958 3.10616 0.00829 -0.05401 3.13131 -2.56782 0.63301 -0.40689 2.79394 1.61056 -1.47180 3.09112 -0.10954 -0.11537 2.96715 0.83554 -1.22131 2.97931 -1.30032 2.92601 0.84345 2.96832 0.91146 -1.17110 0.01836 2.13243 -2.12080 3.11784 -1.05127 0.97868 2.26212 -0.89445 -1.95632 1.17029 0.09151 -3.06506 -2.68680 0.46961 1.45406 -1.67271 -0.51594 2.64048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.008699 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.881586e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 18 18 19 19 19 15 20 4 5 10 21 7 9 22 6 11 23 8 24 25 8 13 26 27 12 28 29 16 30 31 14 17 15 32 33 15 34 18 35 36 38 39 40 19 37 20 41 42 20 43 44 1.2693 1.2591 1.5726 1.5636 1.5575 1.1127 1.5276 1.5521 1.1149 1.5536 1.5351 1.1118 1.5457 1.1071 1.1074 1.5158 1.372 1.1123 1.1053 1.5432 1.1091 1.1049 1.5469 1.1065 1.1065 1.5241 1.3617 1.5283 1.104 1.1104 1.4771 1.0979 1.5515 1.1109 1.1081 1.1059 1.1057 1.1052 1.5182 1.0995 1.5232 1.11 1.1031 1.531 1.1127 1.1078 -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 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 4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 11 5 5 5 8 8 24 4 4 8 6 6 6 7 7 26 4 4 4 12 12 28 3 3 3 16 16 30 5 5 14 9 9 9 15 15 32 7 7 15 11 11 11 18 18 35 1 1 12 10 10 10 38 38 39 11 11 19 14 14 14 20 20 41 17 17 17 20 20 43 2 2 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 5 10 21 10 21 21 7 9 22 9 22 22 6 11 23 11 23 23 8 24 25 24 25 25 8 13 13 7 26 27 26 27 27 12 28 29 28 29 29 16 30 31 30 31 31 14 17 17 15 32 33 32 33 33 15 34 34 18 35 36 35 36 36 12 13 13 38 39 40 39 40 40 19 37 37 20 41 42 41 42 42 20 43 44 43 44 44 18 19 19 112.0297 111.7916 106.4146 112.3227 106.8592 106.9803 112.0491 110.6537 106.8866 111.7836 106.4997 108.7054 110.2704 113.9134 107.6188 109.9109 107.0652 107.7796 111.4597 109.9107 108.9241 109.7791 109.8446 106.8072 116.4527 122.6073 120.8921 112.4379 108.1312 110.7962 108.224 110.355 106.6676 113.192 108.4696 109.9293 108.8923 109.3028 106.8496 115.712 109.1767 107.7946 108.9125 109.0563 105.7259 116.8108 122.3908 120.7906 111.5234 111.7726 109.9302 108.9023 107.5182 107.0018 123.5065 120.5663 115.8224 112.8263 109.4583 109.7093 109.7814 109.0896 105.7297 122.2405 121.9747 115.6946 112.1418 111.9919 110.2613 107.6601 107.2085 107.3341 124.5701 119.7496 115.6369 111.3768 108.1808 112.0467 107.4223 109.3372 108.3153 114.1875 110.3692 111.3297 107.4202 107.9609 105.098 122.8042 121.8497 115.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 5 5 5 10 10 10 21 21 21 4 4 4 10 10 10 21 21 21 4 4 4 5 5 5 21 21 21 3 3 9 9 22 22 3 3 3 7 7 7 22 22 22 3 3 3 11 11 11 23 23 23 3 3 6 6 23 23 5 5 5 24 24 24 25 25 25 4 4 4 13 13 13 4 4 8 8 4 4 4 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 5 17 17 17 5 5 14 14 9 9 32 32 33 33 7 7 34 34 11 11 11 35 35 35 36 36 36 11 11 11 37 37 37 14 14 41 41 42 42 17 17 43 43 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 7 9 22 7 9 22 7 9 22 6 11 23 6 11 23 6 11 23 16 30 31 16 30 31 16 30 31 8 13 8 13 8 13 12 28 29 12 28 29 12 28 29 8 24 25 8 24 25 8 24 25 14 17 14 17 14 17 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 15 34 15 34 15 32 33 15 32 33 15 32 33 38 39 40 38 39 40 38 39 40 18 35 36 18 35 36 19 37 19 37 1 13 1 13 1 13 1 12 1 12 20 41 42 20 41 42 20 41 42 20 43 44 20 43 44 2 19 2 19 2 19 2 18 2 18 2 -48.9734 -174.4632 67.3336 -176.0616 58.4486 -59.7546 67.4727 -58.017 -176.2203 55.3032 179.4211 -61.1534 -177.8947 -53.7768 65.6486 -60.8743 63.2436 -177.3309 59.1455 -64.1078 -178.5013 -67.7842 168.9624 54.5689 175.2677 52.0144 -62.3792 45.9622 -136.5392 170.8296 -11.6718 -70.5783 106.9203 167.5992 46.6361 -69.8621 41.9601 -79.003 164.4988 -75.3121 163.7248 47.2266 -57.2669 -179.2116 64.0903 176.3371 54.3924 -62.3057 59.5346 -62.4101 -179.1082 127.3404 -53.6629 -108.3483 70.6484 8.0061 -172.9972 53.2312 -66.1914 177.2445 175.2519 55.8294 -60.7348 -67.5889 172.9886 56.4244 -48.3052 71.0633 -172.5628 134.1503 -106.4813 9.8927 -6.6374 177.2419 170.7528 -5.3679 -54.7589 -176.9343 64.3968 65.9649 -56.2105 -174.8794 -177.6452 60.1794 -58.4895 -62.8544 58.3144 177.7602 60.5376 -178.2936 -58.8477 175.4647 -63.3665 56.0794 157.0587 -80.3844 35.2087 -21.9551 100.6018 -143.8051 177.9523 0.4585 -3.0901 179.4161 -147.0865 36.3054 -23.2723 160.1196 92.334 -84.2741 177.074 -6.308 -6.6365 169.9814 47.8835 -69.9548 170.7144 -74.4924 167.6693 48.3385 170.0823 52.2441 -67.0868 1.0693 122.1902 -121.498 178.6559 -60.2232 56.0886 129.6239 -51.2381 -112.081 67.057 5.2525 -175.6095 -153.9705 26.8825 83.2887 -95.8584 -29.5843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:16,10,17,14,8,19,18,12,6,9,13,11,7,20,15,3,5,4,2,1/CRV:3.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44O1O1CCCCC3CCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s4;s3;s5;s9;s7;s11;s1s12s13;s10;s11;s14;s17;s2s18s19;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s17;s16;s16;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.662940 0.000000 5.527683 6.353857 0.000000 4.182794 7.866613 1.553122 0.000000 6.412396 5.592478 1.550735 2.562431 0.000000 5.969990 6.335862 2.532723 2.978007 1.540510 0.000000 3.582398 8.421629 2.565030 1.514538 2.942253 2.522808 0.000000 4.831552 7.819715 2.988500 2.577767 2.525563 1.529068 1.503678 0.000000 3.583010 8.764375 2.527449 1.545367 3.909199 4.327835 2.522058 3.898794 0.000000 6.511370 6.152382 1.544356 2.558511 2.551013 3.908190 3.916654 4.416575 3.046837 0.000000 7.755730 4.081556 2.541861 3.915077 1.515327 2.495128 4.375317 3.854212 5.062733 2.994505 0.000000 2.385779 10.224312 3.900437 2.550556 5.096447 5.236576 2.898929 4.392526 1.526663 4.487486 6.395781 0.000000 2.362568 9.666720 3.749285 2.506519 4.269689 3.675134 1.344337 2.469101 2.840392 5.022773 5.664413 2.537247 0.000000 8.961261 3.560044 3.685765 4.953608 2.559592 3.580001 5.482549 4.822215 6.175956 3.720091 1.505844 7.478492 6.816943 0.000000 1.213128 10.560635 4.354034 2.973301 5.254942 4.941294 2.486147 3.858302 2.510490 5.342948 6.619092 1.517736 1.475350 7.789907 0.000000 7.055408 6.690813 2.585461 3.099199 3.123240 4.538927 4.439625 4.835220 3.748355 1.525853 3.673627 4.922415 5.556549 3.876055 5.869715 0.000000 8.059325 3.649518 3.086068 4.539100 2.508744 3.100639 4.947399 4.540945 5.428665 3.540495 1.340925 6.819331 6.112426 2.484011 6.997355 4.573184 0.000000 10.226782 2.383522 5.001009 6.342093 3.852336 4.559736 6.748472 5.947222 7.525799 5.055699 2.521093 8.860129 8.050458 1.530127 9.088690 5.325639 2.863788 0.000000 9.497955 2.378892 4.488593 5.988544 3.908956 4.489182 6.439838 5.976709 6.796434 4.643626 2.502078 8.229868 7.591951 2.958666 8.453828 5.592535 1.493124 2.583120 0.000000 10.518526 1.210700 5.252285 6.740110 4.412182 5.126062 7.234358 6.609278 7.707119 5.210909 2.899938 9.136334 8.482592 2.522862 9.414782 5.800476 2.539045 1.513129 1.514873 0.000000 5.486770 6.283429 1.119574 2.172430 2.173050 2.758199 2.888939 3.368062 2.679072 2.162525 2.776157 4.080256 3.875015 4.152171 4.412961 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4.872987 3.249474 2.214804 4.587425 4.292751 5.260737 4.994102 5.382737 1.105922 5.470296 6.475845 6.628397 6.873306 3.902085 2.220582 3.294951 5.647816 5.563346 4.658488 5.949327 4.013475 2.646454 2.546261 3.111993 4.948652 4.065744 6.266578 4.467371 5.097087 5.604703 0.000000 7.706094 6.221827 2.908706 3.517127 2.943654 4.366397 4.684586 4.766581 4.414660 2.212753 3.403911 5.629946 5.940843 3.403209 6.443182 1.105690 4.473210 4.862690 5.465359 5.417921 3.917240 2.984650 2.336481 4.823210 5.098859 4.482386 5.862794 4.976325 4.065935 3.110083 2.564392 6.409892 5.507165 6.816234 2.767118 3.506832 4.933027 1.785368 0.000000 8.049167 6.679015 3.569174 4.155582 4.197410 5.676896 5.596791 6.051891 4.456025 2.190480 4.485561 5.728128 6.686729 4.646121 6.843944 1.105172 5.197028 5.919884 6.019784 6.087555 4.345279 3.782195 3.910458 6.303414 6.198520 5.930867 7.152879 4.903544 3.732214 2.506746 2.491290 6.244255 5.675597 7.689449 3.835738 5.034478 5.506414 1.779794 1.781043 0.000000 10.390703 3.086116 5.449399 6.720230 4.123192 4.436832 6.865073 5.880686 8.002660 5.819779 2.874981 9.263415 8.099915 2.171143 9.271006 6.262144 3.094065 1.109957 2.863209 2.136519 5.607030 6.889164 4.341647 3.856000 4.614770 6.003189 6.381959 7.964571 8.273282 6.787069 5.180257 10.151679 9.550480 8.410206 3.086846 2.442314 4.065521 7.115853 5.568912 6.769887 0.000000 11.296783 2.572492 5.963382 7.279216 4.791876 5.548739 7.729236 6.894553 8.496524 5.890069 3.520087 9.840932 9.054757 2.215592 10.099364 6.004158 3.937474 1.103092 3.512934 2.156349 6.309595 7.256696 4.738545 5.099425 5.902169 6.837251 7.576613 8.562534 8.541266 6.869116 5.153242 10.697282 10.018962 9.515948 2.489960 2.593755 5.031692 6.946590 5.226940 6.261738 1.793972 0.000000 9.930862 2.898126 5.282226 6.732060 4.606671 4.902868 6.960920 6.418333 7.592671 5.610717 3.280893 8.940522 7.980106 3.769657 8.935223 6.668528 2.172372 3.106672 1.112743 2.145272 4.855947 7.314448 5.404512 4.853080 4.430516 6.999838 6.864930 7.143794 7.905604 6.207475 4.786010 9.605370 9.544117 8.339202 4.442706 4.600530 2.591133 7.578348 6.447848 7.081936 3.013046 4.025462 0.000000 9.839075 2.594320 4.865851 6.415386 4.596877 5.361839 7.012021 6.785601 7.046030 4.729322 3.284444 8.513704 8.065727 3.796931 8.792373 5.800234 2.180730 3.452997 1.107768 2.148739 4.465036 6.965138 5.354987 5.583147 4.991942 7.328685 7.439052 6.574963 7.138477 5.170573 3.738821 9.064266 9.117365 8.630471 4.043008 4.849374 2.578941 6.788304 5.766949 5.992578 3.895210 4.249654 1.762808 0.000000 0.8052918 0.1537570 0.1444405 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12647 LenP2D= 40680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.135386846747 -849.193331174061 -0.057944327315 -849.470809811963 -0.277478637902 -849.504522027254 -0.033712215291 -849.586026678596 -0.081504651341 -849.588574206741 -0.002547528145 -849.589242552625 -0.000668345884 -849.589310897766 -0.000068345140 -849.589318032043 -0.000007134278 -849.589465829307 -0.000147797263 -849.589466247692 -0.000000418385 -849.589466169580 0.000000078111 -849.589466430920 -0.000000261339 -849.589466443392 -0.000000012472 -849.589466444716 -0.000000001324 -849.589466444905 -0.000000000189 -849.589466444904 0.000000000000 -849.589466445 17 8.461187108260e+02 -5.121903963648e+03 1.853430696382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99468283e-01 -2.48849066e-01 8.82572476e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.073667148 0.029530550 -0.022103490 -0.070972959 -0.019276747 -0.020176544 -0.001153257 0.001942701 0.000469131 0.002237043 -0.006433057 -0.003098231 0.002113424 0.000831812 -0.002816695 -0.003152786 0.003966778 0.004599691 -0.015479774 -0.001110839 0.007837444 0.002294440 0.011897567 0.005572895 -0.002598992 -0.008294050 0.001467433 -0.002553267 -0.003388025 -0.012005070 0.007823067 -0.004566874 0.017237570 0.003707788 -0.011020085 -0.004509472 0.021204812 0.004596571 -0.008521961 -0.001357862 -0.002725898 0.005862631 -0.058939465 -0.026018449 0.018955133 -0.000099791 -0.003798329 0.003252890 -0.001976708 0.006930834 -0.011429044 -0.006145791 0.000044401 0.012523737 0.000980571 0.000790307 -0.013328731 0.049975655 0.015323317 0.016823813 0.000474125 -0.000559068 0.005114235 -0.001137994 0.002759104 -0.004843562 -0.000687685 0.003650671 -0.005164417 -0.000138605 -0.000072181 0.000957052 0.000074185 -0.002340863 -0.000562043 -0.003046556 -0.001704122 -0.000174829 0.001947288 -0.003192495 -0.000523416 -0.000742227 0.001956068 0.001029302 0.001292666 0.001420789 0.000490632 -0.001379941 0.000138810 0.000943606 0.001824570 0.000883988 0.000654702 0.000365158 0.003715510 0.001110743 -0.002035814 0.000966407 0.002343056 -0.001045057 0.005240711 0.001372503 -0.000997217 0.000472143 0.001110518 0.001174755 -0.000246709 -0.001607016 0.007129995 0.000922505 -0.001717809 0.004545943 -0.001729618 0.002473890 -0.003413882 0.002028877 0.004364042 -0.001821157 -0.005080672 -0.000636543 0.003190391 0.000220052 -0.002304606 -0.000478820 0.000803566 -0.004608507 -0.001459861 -0.001451023 0.001086958 -0.003207557 0.001975066 0.002478377 0.073667148 0.013228053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.604796137273 -849.604812497972 -0.000016360699 -849.604812439348 0.000000058624 -849.604812595938 -0.000000156590 -849.604812627929 -0.000000031991 -849.604812631863 -0.000000003934 -849.604812632264 -0.000000000401 -849.604812632331 -0.000000000066 -849.604812632336 -0.000000000005 -849.604812632 9 8.451790952979e+02 -5.081668269185e+03 1.833847980487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.760322 -18.740638 -9.995381 -9.976617 -9.936111 -9.923093 -9.920998 -9.920624 -9.918974 -9.917715 -9.917203 -9.914573 -9.913891 -9.910524 -9.910159 -9.907576 -9.904731 -9.902414 -9.900540 -9.894530 -0.955515 -0.932386 -0.796232 -0.773068 -0.737944 -0.726601 -0.695235 -0.692432 -0.673038 -0.661509 -0.632789 -0.591988 -0.586082 -0.570261 -0.551702 -0.522980 -0.514742 -0.500079 -0.469736 -0.456957 -0.441795 -0.432276 -0.423471 -0.416189 -0.413464 -0.409746 -0.402770 -0.394388 -0.388469 -0.382805 -0.379344 -0.365199 -0.363509 -0.359042 -0.357659 -0.350978 -0.342727 -0.340521 -0.337033 -0.334686 -0.325080 -0.314590 -0.311910 -0.307121 -0.305738 -0.301521 -0.293559 -0.287769 -0.274394 -0.267946 -0.230409 -0.218461 -0.201573 -0.187750 -0.086878 -0.071197 -0.030624 0.013329 0.059058 0.061172 0.069498 0.081828 0.083397 0.092202 0.099751 0.105655 0.108387 0.112918 0.117450 0.123090 0.127024 0.129143 0.130760 0.134389 0.137772 0.146780 0.148891 0.156158 0.156989 0.160243 0.161045 0.167791 0.171675 0.174946 0.178984 0.184888 0.187826 0.193276 0.194139 0.198233 0.201563 0.206654 0.209999 0.216485 0.223468 0.229997 0.237861 0.249791 0.252295 0.254255 0.259077 0.263148 0.270843 0.286326 0.287882 0.291326 0.301028 0.310634 0.312824 0.318930 0.327460 0.332239 0.338477 0.351561 0.355372 0.356333 0.363984 0.366623 0.368952 0.383620 0.385260 0.388347 0.401377 0.406361 0.412931 0.420303 0.427494 0.433553 0.445569 0.452049 0.456083 0.464153 0.473106 0.478353 0.487133 0.492967 0.500535 0.506701 0.520194 0.522714 0.528617 0.530766 0.543761 0.555995 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13255 0.85914 0.97684 0.86703 1.06388 1.31553 0.98087 0.26234 0.43018 0.34585 1.13255 0.85913 0.97915 0.85998 1.06592 0.96165 1.33581 0.25058 0.32566 0.42698 1.17438 0.81398 0.72073 0.62016 0.83848 0.87086 0.88693 0.02709 0.03068 0.08724 1.17430 0.81391 0.71727 0.64438 0.86881 0.86650 0.89344 0.06891 0.03374 0.14618 1.17431 0.81395 0.71592 0.67103 0.86012 0.86639 0.89935 0.00568 0.06902 0.16207 1.17431 0.81413 0.72302 0.64735 0.86178 0.87003 0.91976 0.09676 0.12055 0.23967 1.17452 0.81381 0.76193 0.40264 0.90489 0.88142 0.74118 -0.11121 -0.21946 0.11050 1.17424 0.81413 0.72017 0.69758 0.87751 0.90893 0.89790 0.13561 0.21312 0.19026 1.17427 0.81420 0.72039 0.64500 0.85384 0.91503 0.89434 0.05494 0.23456 0.16481 1.17428 0.81418 0.71987 0.66735 0.92416 0.85847 0.87761 0.18103 0.08626 0.13520 1.17444 0.81391 0.74808 0.43746 0.88337 0.76912 0.90273 -0.15330 0.15947 -0.17342 1.17425 0.81413 0.72277 0.66280 0.88252 0.87597 0.92623 0.11931 0.13026 0.23458 1.17438 0.81393 0.74481 0.63257 0.89869 0.92277 0.80283 0.13661 0.21361 0.23657 1.17427 0.81416 0.72146 0.67851 0.85466 0.91618 0.90107 0.08244 0.21938 0.20091 1.17465 0.81390 0.79277 0.34986 0.84020 0.91962 0.69807 0.05509 0.02839 0.14624 1.17424 0.81437 0.72315 0.69147 0.91697 0.90469 0.88344 0.23924 0.21431 0.16447 1.17436 0.81407 0.73814 0.57983 0.88593 0.79698 0.92301 0.10769 0.24668 0.10028 1.17425 0.81416 0.72472 0.65908 0.89405 0.91270 0.87722 0.13930 0.20221 0.12888 1.17422 0.81416 0.72408 0.67849 0.87009 0.92633 0.90356 0.06513 0.21597 0.17240 1.17471 0.81388 0.79623 0.35510 0.83183 0.67073 0.92340 0.05339 0.14622 0.05550 0.51592 0.27558 0.51090 0.25126 0.51679 0.27667 0.51450 0.26672 0.51395 0.25794 0.50834 0.27379 0.51328 0.24661 0.51254 0.27061 0.51592 0.26144 0.51692 0.26187 0.51333 0.26303 0.50899 0.24646 0.50698 0.26808 0.51109 0.23113 0.50963 0.25352 0.51255 0.26105 0.51592 0.26438 0.51292 0.26630 0.51286 0.26890 0.51033 0.26556 0.50563 0.26665 0.50919 0.24175 0.50220 0.25986 0.50440 0.24291 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.234201 -0.197413 -0.070528 -0.227432 -0.237828 -0.467351 0.539786 -0.629447 -0.471385 -0.438420 0.438135 -0.542813 -0.576755 -0.563027 0.181213 -0.726357 -0.366961 -0.526582 -0.544442 0.179002 0.208493 0.237842 0.206542 0.218781 0.228110 0.217865 0.240101 0.216857 0.222635 0.221205 0.223636 0.244548 0.224934 0.257784 0.236848 0.226404 0.219697 0.220773 0.218237 0.224114 0.227715 0.249051 0.237936 0.252695 0.00000 -6.93872699e-01 -8.86800846e-02 1.05000542e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7636 -0.2254 2.6688 3.2069 -185.5020 -115.7645 -116.3305 -16.0372 1.5662 1.4159 -46.3030 23.4345 22.8685 -16.0372 1.5662 1.4159 -27.7449 17.1685 -23.6631 1.6017 -9.3702 84.1548 -11.5873 7.0475 -5.0666 17.1064 -11125.7913 -1299.0375 -718.0336 -512.5139 20.5122 43.6359 -18.3482 18.5465 -28.0035 -1496.6320 -1447.8621 -344.7812 10.7734 17.7549 -13.1111 0 -849.6048126 7.505E-9 1.662E-5 -34.4251177,17.4229695,17.0021482,-11.9232614,1.1644632,1.0526661 C01 [X(C18H24O2)] -0.6938727 -0.0886801 1.0500054 @ -0.000044245 -0.000020637 0.000031956 0.000043349 0.000034219 0.000005403 -0.000053998 0.000021581 -0.000023486 0.000055692 0.000000751 0.000026421 0.000010811 -0.000020484 0.000006749 -0.000004744 -0.000005281 0.000004561 -0.000002451 -0.000013273 0.000002354 -0.000002811 -0.000006364 0.000010939 0.000016802 0.000006017 0.000007021 -0.000002756 -0.000004046 0.000002621 0.000006640 0.000008471 -0.000014254 -0.000042641 -0.000012130 0.000015900 -0.000025625 0.000005677 0.000016012 0.000004605 0.000005389 0.000004414 0.000078601 0.000019163 -0.000036414 -0.000004088 0.000008264 -0.000013655 0.000010959 -0.000001178 -0.000003644 0.000006386 0.000020954 -0.000003414 0.000010175 0.000017315 0.000008193 -0.000064752 -0.000042817 -0.000022232 0.000008645 -0.000003155 0.000003935 -0.000010551 -0.000000827 -0.000008719 -0.000001919 -0.000008383 -0.000006182 -0.000001686 0.000001014 0.000004954 -0.000000315 -0.000000912 0.000001196 0.000002359 -0.000003735 0.000006138 0.000000815 -0.000001795 0.000010179 0.000001739 -0.000001911 -0.000002667 -0.000000253 0.000000658 -0.000000009 -0.000000701 0.000003617 -0.000005036 0.000002054 0.000002766 -0.000002225 0.000008082 -0.000002032 -0.000003806 0.000011367 -0.000006514 -0.000004474 0.000006719 -0.000000380 0.000007641 -0.000004235 0.000000181 -0.000007197 -0.000001700 -0.000003036 -0.000001664 -0.000004179 0.000004880 -0.000000925 0.000001307 -0.000003256 -0.000002241 -0.000006642 -0.000003480 -0.000000438 -0.000005294 -0.000002788 -0.000008228 -0.000003205 -0.000002395 0.000004962 -0.000002961 0.000000215 0.000000969 0.000003067 0.000005378 -0.000004911 0.000001576 0.000004299 -0.000006696 248.19139999999987 AuxInfo=1/0/N:16,10,17,14,8,19,18,12,6,9,13,11,7,20,15,3,5,4,2,1/CRV:3.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44O1O1CCCCC3CCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s4;s3;s5;s9;s7;s11;s1s12s13;s10;s11;s14;s17;s2s18s19;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s17;s16;s16;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000246492 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:16,10,17,14,8,19,18,12,6,9,13,11,7,20,15,3,5,4,2,1/CRV:3.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44O1O1CCCCC3CCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s4;s3;s5;s9;s7;s11;s1s12s13;s10;s11;s14;s17;s2s18s19;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s17;s16;s16;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14206.inp" -scrdir="/scratch/" chk=000246492-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 000246492 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000349 0.000088 0.096570 0.026062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.0363868111 248 576 248 74 74 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 44 44 44 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 0 248.19139999999987 AuxInfo=1/0/N:16,10,17,14,8,19,18,12,6,9,13,11,7,20,15,3,5,4,2,1/CRV:3.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44O1O1CCCCC3CCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s4;s3;s5;s9;s7;s11;s1s12s13;s10;s11;s14;s17;s2s18s19;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s17;s16;s16;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.760533 0.000000 5.594237 6.373707 0.000000 4.280066 7.911948 1.572630 0.000000 6.511677 5.641385 1.563576 2.600492 0.000000 6.049568 6.485055 2.557643 3.012569 1.553580 0.000000 3.657470 8.513450 2.571104 1.527637 2.979666 2.544665 0.000000 4.914597 7.969776 3.003077 2.587366 2.561186 1.545655 1.515832 0.000000 3.671961 8.810990 2.569841 1.552104 3.965614 4.407321 2.550000 3.937401 0.000000 6.586778 6.082582 1.557455 2.591785 2.592359 3.956061 3.950126 4.464009 3.046847 0.000000 7.861769 4.120648 2.597553 3.986301 1.535117 2.528756 4.431929 3.908450 5.164878 3.060965 0.000000 2.452903 10.289187 3.952680 2.583993 5.163659 5.290043 2.909804 4.406894 1.543199 4.547472 6.499619 0.000000 2.403935 9.740734 3.751011 2.544554 4.313848 3.696932 1.371956 2.513064 2.869276 5.050696 5.711702 2.544672 0.000000 9.115750 3.582657 3.796169 5.065743 2.605789 3.578625 5.560431 4.858785 6.318280 3.903926 1.524116 7.633458 6.902418 0.000000 1.269321 10.618417 4.372563 3.014630 5.308159 4.979934 2.510319 3.894462 2.539251 5.373285 6.685662 1.528318 1.477147 7.903923 0.000000 7.192848 6.625587 2.628467 3.145891 3.236703 4.656757 4.537034 4.954949 3.690501 1.546856 3.794175 4.969399 5.675070 4.126936 5.954894 0.000000 8.137582 3.696184 3.133379 4.614919 2.539765 3.185468 5.011624 4.630928 5.544782 3.549736 1.361702 6.921725 6.140005 2.510369 7.044867 4.633192 0.000000 10.381501 2.446147 5.108545 6.468580 3.933713 4.628569 6.858863 6.051337 7.673206 5.194589 2.562192 9.019147 8.153389 1.551514 9.208673 5.541309 2.877508 0.000000 9.588777 2.442056 4.565720 6.090870 3.969543 4.596253 6.528571 6.092313 6.938206 4.681636 2.550545 8.358607 7.637922 3.004728 8.519425 5.670821 1.518210 2.580782 0.000000 10.627319 1.259077 5.306387 6.819007 4.464495 5.234919 7.324708 6.730281 7.805800 5.225976 2.931198 9.243303 8.551809 2.539749 9.488665 5.850966 2.560004 1.523240 1.530997 0.000000 5.470404 6.349705 1.112707 2.168008 2.166111 2.761425 2.835543 3.343646 2.744686 2.162405 2.837363 4.106202 3.780593 4.260951 4.357206 3.542817 2.871344 5.350100 4.269920 5.294287 0.000000 4.807337 8.164861 2.175928 1.114865 2.865691 3.442503 2.131665 2.892683 2.182161 2.792695 4.280225 2.950390 3.142033 5.070403 3.557763 2.747694 5.156335 6.573934 6.592199 7.101052 3.072093 0.000000 6.847784 6.001851 2.175600 2.820894 1.111802 2.159510 3.274302 2.761913 4.272790 2.854461 2.152909 5.363886 4.643796 2.585182 5.614079 2.922126 3.411838 4.078354 4.699771 4.882236 3.074420 2.634454 0.000000 6.970734 6.326238 3.521378 4.027057 2.193311 1.107053 3.493070 2.184648 5.476476 4.774957 2.726971 6.316363 4.583720 3.396545 5.944126 5.317165 3.457422 4.249362 4.662290 5.076279 3.772570 4.287576 2.506343 0.000000 5.977149 6.443666 2.816055 3.397177 2.180797 1.107401 2.861114 2.185751 4.544059 4.243262 2.776149 5.441409 3.775520 4.060058 5.008858 5.235936 2.928144 4.879065 4.292878 5.207359 2.559419 4.096359 3.076785 1.777886 0.000000 5.433329 8.220112 3.438034 2.919223 2.833101 2.167108 2.142334 1.112321 4.351483 4.695490 4.202305 4.746743 3.131003 4.846801 4.394981 4.834140 5.169769 6.128391 6.589643 7.005085 4.054733 2.784570 2.575068 2.470290 3.087202 0.000000 4.892432 8.652096 3.997180 3.523632 3.524965 2.196357 2.164513 1.105336 4.700753 5.505777 4.719081 4.932635 2.615460 5.668200 4.090502 6.057039 5.298349 6.713848 6.700613 7.395617 4.148368 3.889906 3.784007 2.539529 2.513361 1.778850 0.000000 3.796832 8.582762 2.681214 2.174849 4.139246 4.507789 2.941513 4.266697 1.109140 3.198702 5.139799 2.172573 3.142570 6.445225 2.823792 4.217707 5.241520 7.664144 6.566180 7.603969 2.392973 3.076816 4.698544 5.612785 4.375966 4.902428 4.932893 0.000000 4.546574 8.799442 2.891256 2.190664 4.347211 5.095615 3.487029 4.760869 1.104926 2.770771 5.414123 2.174768 3.923013 6.422986 3.488304 3.164481 5.836638 7.803053 7.133631 7.891826 3.222800 2.435428 4.519695 6.125061 5.316280 5.023895 5.626973 1.778064 0.000000 6.323351 6.782891 2.186825 2.857522 3.532131 4.732781 4.281970 5.088997 2.705061 1.106510 4.014149 4.199246 5.159290 4.950002 5.192520 2.174091 4.253183 6.157002 5.313088 6.007150 2.428933 3.201297 3.881767 5.653487 4.863934 5.419097 6.074712 2.692238 2.219032 0.000000 7.494350 5.060705 2.168712 3.530680 2.762747 4.193787 4.733425 5.027526 4.035920 1.106498 2.625135 5.565328 5.876411 3.377979 6.300220 2.175951 2.892955 4.462760 3.785821 4.288867 2.476651 3.794172 3.154038 4.877418 4.366102 5.309485 6.030464 3.989496 3.795969 1.764197 0.000000 2.598623 10.966513 4.758078 3.547024 6.090541 6.271921 3.946338 5.458277 2.205467 5.161418 7.338994 1.103978 3.443862 8.510280 2.155853 5.626190 7.643306 9.866109 9.021970 9.972610 4.778158 3.940017 6.346289 7.326123 6.321011 5.844904 5.939152 2.510011 2.539302 4.599569 6.143356 0.000000 2.969301 10.691358 4.360237 2.872956 5.432048 5.615447 3.227948 4.593064 2.186959 4.848028 6.843783 1.110434 2.979427 7.815903 2.142545 4.924871 7.449881 9.278827 8.903979 9.645552 4.757923 2.808382 5.404696 6.559379 5.962527 4.672964 5.157983 3.094431 2.503896 4.614115 5.931260 1.780095 0.000000 2.631725 10.272629 4.612850 3.544203 4.926909 3.993026 2.149309 2.733725 3.957829 6.010621 6.268359 3.522463 1.097872 7.439615 2.190907 6.649450 6.656467 8.600014 8.124179 9.051248 4.567646 4.089289 5.269001 4.712494 3.990201 3.369651 2.366728 4.135153 5.019350 6.180841 6.766186 4.325265 3.894873 0.000000 9.370602 3.696010 3.896404 5.153045 3.030705 4.295676 5.912087 5.419456 6.281422 3.573918 2.164468 7.645518 7.271126 1.110854 8.123176 3.516051 3.103333 2.192664 3.504649 2.911274 4.491035 5.023013 2.814782 4.279037 4.832934 5.315693 6.341531 6.480910 6.193771 4.598912 3.005721 8.469107 7.757938 7.929413 0.000000 9.070426 4.499878 4.101342 5.110989 2.709063 3.423656 5.428437 4.528419 6.507239 4.407762 2.165594 7.683999 6.772490 1.108053 7.866519 4.397981 3.340548 2.181621 3.977270 3.482984 4.713365 4.960860 2.345635 3.018859 4.130893 4.309948 5.287884 6.775405 6.674514 5.503396 4.117817 8.641396 7.747965 7.229085 1.768944 0.000000 7.419408 4.601296 2.935981 4.303674 2.750944 3.130641 4.605926 4.433563 5.047732 3.568492 2.132819 6.370802 5.574118 3.513893 6.404424 4.889055 1.099485 3.961228 2.226720 3.545662 2.304837 5.050229 3.801307 3.642024 2.559163 5.168311 5.015731 4.570466 5.455196 4.052535 3.085092 7.019870 7.030099 6.074997 4.062273 4.240369 0.000000 6.588125 7.697321 2.945005 2.868579 3.709945 4.924668 4.261586 4.872987 3.249474 2.214804 4.587425 4.292752 5.260738 4.994102 5.382737 1.105922 5.470296 6.475844 6.628397 6.873306 3.902084 2.220583 3.294951 5.647816 5.563346 4.658487 5.949327 4.013475 2.646454 2.546261 3.111992 4.948652 4.065744 6.266579 4.467371 5.097087 5.604703 0.000000 7.706094 6.221827 2.908706 3.517127 2.943654 4.366398 4.684587 4.766581 4.414660 2.212753 3.403911 5.629946 5.940844 3.403209 6.443182 1.105689 4.473211 4.862690 5.465360 5.417921 3.917240 2.984650 2.336481 4.823210 5.098860 4.482386 5.862795 4.976325 4.065935 3.110083 2.564392 6.409891 5.507165 6.816234 2.767119 3.506832 4.933027 1.785367 0.000000 8.049167 6.679015 3.569174 4.155582 4.197410 5.676897 5.596791 6.051891 4.456025 2.190480 4.485561 5.728128 6.686729 4.646122 6.843944 1.105172 5.197028 5.919884 6.019785 6.087555 4.345279 3.782195 3.910458 6.303414 6.198521 5.930867 7.152880 4.903544 3.732214 2.506745 2.491290 6.244254 5.675596 7.689450 3.835739 5.034478 5.506414 1.779793 1.781043 0.000000 10.390703 3.086116 5.449399 6.720229 4.123192 4.436832 6.865073 5.880686 8.002659 5.819779 2.874981 9.263415 8.099915 2.171143 9.271006 6.262144 3.094065 1.109958 2.863209 2.136520 5.607029 6.889164 4.341647 3.856000 4.614769 6.003189 6.381959 7.964570 8.273282 6.787069 5.180256 10.151678 9.550479 8.410206 3.086847 2.442314 4.065521 7.115853 5.568913 6.769887 0.000000 11.296783 2.572492 5.963382 7.279215 4.791876 5.548739 7.729237 6.894553 8.496524 5.890069 3.520087 9.840932 9.054757 2.215592 10.099364 6.004158 3.937474 1.103093 3.512934 2.156349 6.309595 7.256696 4.738545 5.099425 5.902170 6.837251 7.576614 8.562533 8.541266 6.869116 5.153242 10.697282 10.018962 9.515948 2.489959 2.593755 5.031692 6.946590 5.226940 6.261738 1.793973 0.000000 9.930861 2.898127 5.282225 6.732059 4.606671 4.902868 6.960920 6.418333 7.592670 5.610717 3.280893 8.940522 7.980105 3.769657 8.935223 6.668528 2.172371 3.106672 1.112742 2.145272 4.855946 7.314448 5.404512 4.853080 4.430516 6.999838 6.864930 7.143793 7.905603 6.207475 4.786010 9.605369 9.544116 8.339202 4.442707 4.600530 2.591133 7.578347 6.447848 7.081936 3.013047 4.025463 0.000000 9.839075 2.594320 4.865851 6.415386 4.596877 5.361840 7.012021 6.785601 7.046030 4.729322 3.284444 8.513704 8.065727 3.796931 8.792373 5.800234 2.180730 3.452997 1.107768 2.148740 4.465036 6.965138 5.354988 5.583146 4.991942 7.328685 7.439053 6.574963 7.138477 5.170573 3.738822 9.064266 9.117365 8.630471 4.043008 4.849374 2.578942 6.788304 5.766950 5.992578 3.895210 4.249654 1.762807 0.000000 C18H24O2 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 0 248.19139999999987 AuxInfo=1/0/N:16,10,17,14,8,19,18,12,6,9,13,11,7,20,15,3,5,4,2,1/CRV:3.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:44O1O1CCCCC3CCCC3CC3CC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s4;s3;s5;s9;s7;s11;s1s12s13;s10;s11;s14;s17;s2s18s19;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s17;s16;s16;s16;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8052918 0.1537570 0.1444405 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= 14196 NPrTT= 71368 LenC2= 12647 LenP2D= 40680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.167682281346 -849.315674203551 -0.147991922206 -849.419365640462 -0.103691436911 -848.640351326685 0.779014313777 -849.536587855613 -0.896236528929 -849.595717916650 -0.059130061037 -849.604250587705 -0.008532671055 -849.604437103483 -0.000186515777 -849.604501888489 -0.000064785007 -849.604506717049 -0.000004828559 -849.604750179774 -0.000243462726 -849.604750010463 0.000000169312 -849.604750445796 -0.000000435333 -849.604750559266 -0.000000113469 -849.604750596916 -0.000000037650 -849.604750597693 -0.000000000777 -849.604750597841 -0.000000000148 -849.604750597850 -0.000000000010 -849.604750598 18 8.451792190599e+02 -5.081668301769e+03 1.833847945300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410966. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.91D+02 1.37D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.88D+02 3.43D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.63D-01 5.26D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.47D-04 7.99D-04. 67 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.22D-08 5.98D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.06D-13 7.29D-08. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.23D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 600 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.991 -8.416 165.731 8.637 0.488 158.084 419.106 -31.266 274.462 31.042 -7.218 314.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4554.100S 2018-01-25T15:59:15.000+01:00 -18.76032 -18.74064 -9.99538 -9.97662 -9.93611 -9.92310 -9.92099 -9.92063 -9.91898 -9.91772 -9.91720 -9.91458 -9.91389 -9.91051 -9.91016 -9.90758 -9.90473 -9.90242 -9.90054 -9.89452 -0.95551 -0.93239 -0.79623 -0.77307 -0.73795 -0.72660 -0.69523 -0.69243 -0.67304 -0.66151 -0.63279 -0.59199 -0.58608 -0.57026 -0.55170 -0.52298 -0.51474 -0.50008 -0.46974 -0.45696 -0.44179 -0.43227 -0.42347 -0.41619 -0.41346 -0.40974 -0.40277 -0.39438 -0.38847 -0.38281 -0.37934 -0.36520 -0.36351 -0.35904 -0.35766 -0.35098 -0.34273 -0.34052 -0.33703 -0.33469 -0.32508 -0.31459 -0.31191 -0.30712 -0.30574 -0.30152 -0.29356 -0.28777 -0.27439 -0.26795 -0.23041 -0.21845 -0.20157 -0.18775 -0.08689 -0.07119 -0.03063 0.01333 0.05905 0.06117 0.06950 0.08183 0.08339 0.09220 0.09975 0.10566 0.10839 0.11292 0.11744 0.12309 0.12702 0.12914 0.13076 0.13439 0.13777 0.14679 0.14889 0.15615 0.15699 0.16024 0.16104 0.16779 0.17167 0.17494 0.17899 0.18489 0.18783 0.19327 0.19414 0.19823 0.20156 0.20665 0.21000 0.21648 0.22346 0.22999 0.23786 0.24978 0.25230 0.25425 0.25907 0.26314 0.27084 0.28633 0.28787 0.29134 0.30103 0.31063 0.31283 0.31893 0.32746 0.33224 0.33847 0.35156 0.35538 0.35633 0.36400 0.36663 0.36895 0.38360 0.38524 0.38833 0.40139 0.40635 0.41294 0.42030 0.42749 0.43355 0.44556 0.45204 0.45610 0.46415 0.47311 0.47835 0.48713 0.49297 0.50054 0.50669 0.52019 0.52270 0.52862 0.53077 0.54375 0.55601 0.56126 0.57343 0.58710 0.60078 0.61148 0.63195 0.65341 0.66243 0.67523 0.67905 0.70455 0.71941 0.73516 0.76889 0.78891 0.79849 0.82129 0.83535 0.85019 0.86216 0.87085 0.87845 0.89683 0.90548 0.92436 0.92764 0.93349 0.93954 0.94271 0.96183 0.99274 0.99998 1.00298 1.01508 1.02673 1.05488 1.06715 1.07147 1.09069 1.10336 1.11295 1.13011 1.13232 1.13589 1.15671 1.16537 1.17956 1.18364 1.20841 1.22382 1.24733 1.26727 1.27150 1.31549 1.32765 1.34486 1.38154 1.40361 1.41471 1.44056 1.48116 1.60006 1.65351 1.70265 22.35207 22.41861 22.49039 22.52271 22.56769 22.59056 22.59544 22.60043 22.62112 22.64030 22.65798 22.66637 22.67214 22.68477 22.70659 22.72644 22.73904 22.74267 41.53193 41.56484 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.234182 -0.197435 -0.070484 -0.227577 -0.237847 -0.467558 0.539820 -0.629327 -0.471498 -0.438498 0.438327 -0.542801 -0.576701 -0.563138 0.181158 -0.726167 -0.367070 -0.526451 -0.544455 0.179007 0.208527 0.237859 0.206630 0.218818 0.228115 0.217826 0.240083 0.216905 0.222666 0.221186 0.223620 0.244556 0.224948 0.257769 0.236902 0.226441 0.219655 0.220737 0.218205 0.224070 0.227710 0.249052 0.237916 0.252682 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 O O C C C C C C C C C C C C C C C C C C -0.234182 -0.197435 0.138043 0.010281 -0.031217 -0.020625 0.539820 -0.171418 -0.031927 0.006308 0.438327 -0.073298 -0.318932 -0.099795 0.181158 -0.063155 -0.147414 -0.049689 -0.053857 0.179007 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298.3576 320.1220 369.4503 384.5565 400.5742 423.5237 443.6095 462.4940 470.6659 478.8215 513.6193 526.0246 547.9175 555.2638 572.0402 627.3684 677.3810 717.2900 748.8185 756.0492 768.4522 787.0042 811.6379 813.5036 824.3792 863.0695 891.6421 896.0095 898.7561 922.2977 937.1020 969.3278 971.8702 989.5875 1008.9093 1013.7774 1022.1995 1029.8117 1053.5899 1069.5385 1076.0672 1090.6484 1114.2505 1119.6119 1127.0175 1136.8093 1142.5369 1159.2784 1179.9599 1186.2948 1192.1145 1206.3457 1212.6221 1219.2865 1244.4373 1261.5811 1267.1362 1272.8175 1274.7543 1285.7632 1293.6110 1299.7401 1312.7430 1317.0290 1322.9170 1328.4921 1341.0473 1346.4245 1350.5790 1351.8498 1355.6209 1375.2817 1395.3366 1427.5598 1441.8684 1443.6546 1453.6610 1460.2963 1464.7189 1466.5059 1481.2472 1484.5986 1491.3252 1587.7830 1629.3454 1638.7392 1682.7366 2911.8400 2941.2534 2945.8301 2947.3039 2954.7202 2960.8807 2970.8548 2975.8421 2979.2332 2981.2017 2982.8756 2996.5281 3010.3476 3017.3076 3034.9211 3038.0279 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