Gaussian 09 GINC-KIMIK2035 CBGUSER 000275016 EM64L-G09RevD.01 26-Apr-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,14,15,12,13,10,11,8,7,9,6,4,17,5,2,3,1/E:(3,4)(7,8)/CRV:14.3,17.1/rA:44OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2s3s5;s9;s4;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1903.inp" -scrdir="/scratch/" chk=000275016.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 000275016 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 18 5 43 17 44 17 5 7 8 19 6 17 10 11 20 9 21 22 12 23 24 13 18 25 14 26 27 15 28 29 13 30 31 32 33 16 34 35 16 36 37 38 39 40 41 42 1.4297 0.9884 1.3719 0.9957 1.2087 1.5544 1.539 1.5421 1.1196 1.5552 1.5453 1.5415 1.5387 1.1217 1.5417 1.1053 1.1096 1.5333 1.11 1.1058 1.5418 1.5328 1.1179 1.5344 1.1072 1.108 1.5344 1.1087 1.1072 1.5336 1.1065 1.1071 1.1048 1.1067 1.5347 1.1064 1.1071 1.5346 1.1071 1.1064 1.1058 1.1071 1.095 1.0952 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 17 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 11 4 4 4 9 9 21 4 4 4 12 12 23 7 7 7 13 13 18 6 6 6 14 14 26 6 6 6 15 15 28 8 8 8 13 13 30 9 9 9 12 12 32 10 10 10 16 16 34 11 11 11 16 16 36 14 14 14 15 15 38 2 2 3 9 9 9 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 18 18 18 43 44 7 8 19 8 19 19 4 6 17 6 17 17 10 11 20 11 20 20 9 21 22 21 22 22 12 23 24 23 24 24 13 18 25 18 25 25 14 26 27 26 27 27 15 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 3 5 5 40 41 42 41 42 42 111.2081 112.6175 110.5893 110.3754 107.2933 110.2071 109.5729 108.735 104.9998 109.5501 106.3741 114.7373 111.4837 109.2846 111.4909 111.7834 106.2437 110.6497 107.7981 108.658 111.1159 110.5385 109.0843 109.8004 110.1677 106.0063 111.1017 109.129 110.3843 110.1876 109.6142 106.3108 110.2582 110.4172 108.5353 110.6798 108.432 108.4485 110.7651 109.9809 110.6248 109.7655 109.4219 106.177 110.9955 110.1402 110.2546 109.9525 109.6764 105.6879 111.4716 109.5891 109.9175 109.8149 109.9322 105.9662 110.8361 110.0924 109.8519 110.0877 109.8033 106.0589 111.161 109.7189 109.9446 109.9851 109.8709 106.0318 111.5184 109.8409 109.6566 109.7505 109.9167 106.0081 111.0962 109.9962 109.7691 109.9983 109.781 106.0763 120.078 112.4724 127.4323 111.4597 111.3243 111.7566 107.3916 107.3445 107.3255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 D145 D146 43 43 43 44 44 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 1 1 1 4 4 4 17 17 17 1 1 4 4 6 6 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 18 18 18 25 25 25 7 7 7 13 13 13 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 5 5 5 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 6 17 3 5 1 6 17 1 6 17 1 6 17 9 21 22 9 21 22 9 21 22 12 23 24 12 23 24 12 23 24 10 11 20 10 11 20 10 11 20 2 3 2 3 2 3 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 13 18 25 13 18 25 13 18 25 13 30 31 13 30 31 13 30 31 12 32 33 12 32 33 12 32 33 40 41 42 40 41 42 40 41 42 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 9 32 33 9 32 33 9 32 33 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 168.5351 -67.7631 50.2465 1.0964 179.6942 62.9768 -57.3473 177.7546 -59.2407 -179.5648 55.5371 -177.5665 62.1094 -62.7887 -179.4221 58.406 -57.7748 -57.1061 -179.278 64.5412 62.5053 -59.6666 -175.8473 178.5244 56.8315 -59.656 56.0824 -65.6106 177.9019 -64.0359 174.2712 57.7836 58.8646 -176.6987 -58.3212 176.64 -58.9233 59.4543 -57.315 67.1217 -174.5007 157.135 -24.3931 43.21 -138.3182 -84.6801 93.7917 -178.1988 -56.6859 60.2888 56.7302 178.2432 -64.7822 -61.9587 59.5542 176.5289 178.9374 -59.053 57.1992 -56.1574 65.8521 -177.8956 62.0084 -175.9821 -59.7298 57.3712 179.9902 -61.2627 179.9705 -57.4105 61.3366 -63.6415 58.9775 177.7246 -55.9815 -177.7587 66.17 65.0915 -56.6857 -172.7571 -178.2488 59.974 -56.0974 -56.3809 -178.4217 65.14 -178.8457 59.1135 -57.3247 62.3162 -59.7246 -176.1628 59.3306 179.2132 -60.7868 -178.2974 -58.4148 61.5852 -59.4693 60.4132 -179.5867 -56.5616 -178.4362 65.3223 -178.2013 59.9242 -56.3173 65.656 -56.2186 -172.4601 55.5275 -66.3723 177.5108 -66.5914 171.5089 55.3919 177.6031 55.7034 -60.4136 56.0672 178.1108 -65.4823 177.7135 -60.2429 56.164 -66.0758 55.9678 172.3747 55.6266 177.6633 -65.9819 177.3461 -60.6171 55.7376 -66.3002 55.7366 172.0913 -55.1237 -177.1593 66.4779 66.8283 -55.2073 -171.5701 -176.9567 61.0077 -55.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12880 NPrTT= 64002 LenC2= 11878 LenP2D= 38309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.01D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00331 0.00444 0.00461 0.00469 0.00488 0.00561 0.00574 0.00601 0.01065 0.01167 0.01819 0.01827 0.01849 0.01864 0.02082 0.03188 0.03529 0.03594 0.03687 0.03716 0.03916 0.04005 0.04084 0.04271 0.04459 0.04621 0.04721 0.04731 0.04757 0.04793 0.04804 0.04825 0.04889 0.05066 0.05444 0.05477 0.05490 0.05515 0.05521 0.05611 0.05977 0.06044 0.06387 0.06798 0.07103 0.07435 0.07919 0.08008 0.08031 0.08080 0.08090 0.08099 0.08121 0.08158 0.08229 0.08303 0.08751 0.08935 0.09005 0.12006 0.12033 0.12075 0.13858 0.13987 0.14398 0.14652 0.15187 0.15977 0.16001 0.16008 0.16284 0.16491 0.16915 0.17664 0.18547 0.19138 0.19972 0.21253 0.22724 0.24872 0.25468 0.26614 0.26977 0.27248 0.27340 0.27544 0.27611 0.27789 0.28440 0.28750 0.28820 0.28854 0.28971 0.29112 0.29505 0.30686 0.31502 0.31774 0.31826 0.32662 0.32707 0.32837 0.32878 0.32885 0.32912 0.32913 0.32915 0.32945 0.32965 0.32981 0.32989 0.33039 0.33044 0.33062 0.33118 0.33169 0.33498 0.34149 0.34224 0.34281 0.40911 0.45927 0.48548 0.49731 0.89940 RFO step: Lambda=-6.91698763D-08. 1 2 0.00071046 0.00000031 0.00000023 0.00000007 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 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 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 D142 D143 D144 D145 D146 2.78724 1.88326 2.62662 1.88301 2.37429 2.96816 2.92617 2.93180 2.09631 2.97263 2.90156 2.93159 2.92787 2.09773 2.93125 2.09214 2.09425 2.92266 2.09319 2.09532 2.92605 2.91651 2.10381 2.92327 2.08881 2.09987 2.92849 2.09166 2.09011 2.91909 2.09279 2.09796 2.09421 2.09860 2.92341 2.09253 2.09735 2.92256 2.09799 2.09294 2.09274 2.09747 2.09081 2.09065 2.09213 1.88231 1.90560 1.93851 1.94214 1.87233 1.92099 1.90431 1.88376 1.89253 1.85348 1.86283 1.99499 1.91373 1.94011 1.94878 2.02362 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1.90918 1.92541 1.90683 1.86288 1.94441 1.91843 1.89942 1.92486 1.90923 1.86561 1.94292 1.91919 1.90408 1.92574 1.90661 1.86343 1.95051 1.90666 1.91430 1.90337 1.92368 1.86315 1.93701 1.92544 1.90567 1.92383 1.90535 1.86496 2.12547 1.99356 2.16412 1.94428 1.94095 1.93190 1.88291 1.87999 1.88124 2.02999 -2.10161 -0.03038 -0.00408 -3.13748 1.07374 -0.99008 3.10147 -1.07293 -3.13674 0.95481 -3.12970 1.08967 -1.10197 -3.12793 1.03282 -1.00843 -0.96924 -3.09168 1.15025 1.09481 -1.02763 -3.06887 3.11889 1.00861 -1.03729 0.96232 -1.14795 3.08933 -1.11441 3.05850 1.01260 1.14846 -2.90909 -0.84934 -3.04893 -0.82330 1.23645 -0.87120 1.35444 -2.86900 3.09320 -0.03999 1.04680 -2.08639 -1.17603 1.97396 -3.00885 -0.87757 1.17576 0.99694 3.12821 -1.10164 -1.04592 1.08535 3.13869 3.05537 -1.11627 0.94000 -0.99085 1.12069 -3.10623 1.03878 -3.13286 -1.07659 0.97237 -3.13945 -1.07215 3.11457 -0.99724 1.07006 -1.13507 1.03630 3.10361 -0.97393 -3.11016 1.13503 1.12607 -1.01016 -3.04816 -3.11246 1.03450 -1.00350 -0.96215 -3.10119 1.14435 -3.12777 1.01639 -1.02126 1.08611 -1.05292 -3.09057 1.01450 3.11564 -1.07683 -3.10960 -1.00846 1.08226 -1.04834 1.05280 -3.13967 -0.98148 -3.12115 1.12388 -3.10325 1.04026 -0.99789 1.12751 -1.01215 -3.05030 0.97943 -1.12845 3.11823 -1.13478 3.04053 1.00402 3.11224 1.00436 -1.03215 0.97159 3.10692 -1.12915 3.10175 -1.04610 1.00101 -1.13874 0.99658 3.04370 0.95495 3.09249 -1.14616 3.09084 -1.05480 0.98973 -1.14893 0.98862 3.03315 -0.95756 -3.09603 1.14374 1.15223 -0.98625 -3.02966 -3.09099 1.05372 -0.98969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000010 0.003934 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115759e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 18 5 43 17 44 17 5 7 8 19 6 17 10 11 20 9 21 22 12 23 24 13 18 25 14 26 27 15 28 29 13 30 31 32 33 16 34 35 16 36 37 38 39 40 41 42 1.4749 0.9966 1.3899 0.9964 1.2564 1.5707 1.5485 1.5514 1.1093 1.573 1.5354 1.5513 1.5494 1.1101 1.5512 1.1071 1.1082 1.5466 1.1077 1.1088 1.5484 1.5434 1.1133 1.5469 1.1053 1.1112 1.5497 1.1069 1.106 1.5447 1.1075 1.1102 1.1082 1.1105 1.547 1.1073 1.1099 1.5466 1.1102 1.1075 1.1074 1.1099 1.1064 1.1063 1.1071 -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 = -0.0001|-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 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 5 17 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 11 4 4 4 9 9 21 4 4 4 12 12 23 7 7 7 13 13 18 6 6 6 14 14 26 6 6 6 15 15 28 8 8 8 13 13 30 9 9 9 12 12 32 10 10 10 16 16 34 11 11 11 16 16 36 14 14 14 15 15 38 2 2 3 9 9 9 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 18 18 18 43 44 7 8 19 8 19 19 4 6 17 6 17 17 10 11 20 11 20 20 9 21 22 21 22 22 12 23 24 23 24 24 13 18 25 18 25 25 14 26 27 26 27 27 15 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 3 5 5 40 41 42 41 42 42 107.8484 109.183 111.0684 111.2764 107.2768 110.0645 109.109 107.9315 108.4337 106.1968 106.7324 114.3043 109.6488 111.1602 111.6571 115.9448 103.5257 110.3426 106.7294 107.955 112.376 110.627 108.4757 108.6304 109.6842 106.8989 111.6344 108.575 110.4707 109.5826 109.3235 107.1447 110.4074 111.0727 107.8253 111.6435 107.4758 108.2473 111.085 109.4319 109.7295 110.3658 108.7168 107.4354 110.6543 109.7722 110.824 109.5105 109.1299 106.8669 111.3167 109.718 109.3883 110.3167 109.2531 106.734 111.4072 109.918 108.8269 110.2864 109.3922 106.8911 111.3203 109.9636 109.0999 110.3348 109.2387 106.7651 111.7563 109.2432 109.6842 109.054 110.2181 106.7493 110.9835 110.3195 109.1873 110.2263 109.1696 106.8526 121.7846 114.2186 123.995 111.401 111.2078 110.6904 107.882 107.7141 107.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D141 D142 D143 D144 D145 43 43 43 44 44 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 1 1 1 4 4 4 17 17 17 1 1 4 4 6 6 5 5 5 11 11 11 20 20 20 5 5 5 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 18 18 18 25 25 25 7 7 7 13 13 13 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 5 5 5 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 4 6 17 3 5 1 6 17 1 6 17 1 6 17 9 21 22 9 21 22 9 21 22 12 23 24 12 23 24 12 23 24 10 11 20 10 11 20 10 11 20 2 3 2 3 2 3 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 13 18 25 13 18 25 13 18 25 13 30 31 13 30 31 13 30 31 12 32 33 12 32 33 12 32 33 40 41 42 40 41 42 40 41 42 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 9 32 33 9 32 33 9 32 33 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 116.4191 -120.3105 -1.6356 -0.2272 -179.759 61.5592 -56.6792 177.7425 -61.4354 -179.6739 54.7478 -179.2834 62.4782 -63.1001 -179.2277 59.1646 -57.7874 -55.5381 -177.1458 65.9022 62.7191 -58.8886 -175.8406 178.7062 57.798 -59.4212 55.1378 -65.7705 177.0103 -63.8423 175.2494 58.0302 65.7652 -166.7064 -48.6955 -174.7314 -47.2031 70.8079 -49.9508 77.5776 -164.4115 177.2025 -2.3175 59.9481 -119.5719 -67.4127 113.0674 -172.4001 -50.2909 67.3586 57.1134 179.2226 -63.1278 -59.9351 62.1741 179.8236 175.06 -63.9567 53.857 -56.7623 64.221 -177.9653 59.5242 -179.4925 -61.6788 55.718 -179.8736 -61.4243 178.4577 -57.1339 61.3155 -65.0292 59.3792 177.8285 -55.7991 -178.196 65.0358 64.5202 -57.8767 -174.6449 -178.331 59.2722 -57.4961 -55.1249 -177.6831 65.5698 -179.2054 58.2364 -58.5107 62.2333 -60.3248 -177.072 58.1318 178.5183 -61.6929 -178.1627 -57.7762 62.0126 -60.0626 60.324 -179.8873 -56.2328 -178.8251 64.3956 -177.7976 59.6101 -57.1691 64.607 -57.9853 -174.7646 56.1099 -64.6613 178.655 -65.0284 174.2004 57.5167 178.31 57.5388 -59.1449 55.661 178.0072 -64.7016 177.7118 -59.9421 57.3492 -65.2531 57.093 174.3842 54.7197 177.1911 -65.6674 177.0981 -60.4305 56.7111 -65.8271 56.6443 173.7858 -54.8652 -177.3906 65.5324 66.0161 -56.5093 -173.5863 -177.1048 60.3698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,10,11,8,7,9,6,4,17,5,2,3,1/E:(3,4)(7,8)/CRV:14.3,17.1/rA:44OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2s3s5;s9;s4;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.578725 0.000000 2.757389 2.237229 0.000000 2.368689 2.826717 3.633936 0.000000 1.429689 2.427025 2.473759 1.554448 0.000000 2.439401 3.176476 3.326634 2.618803 1.555187 0.000000 2.873036 4.306766 4.915557 1.538982 2.543096 3.068828 0.000000 2.830780 3.208257 3.781892 1.542103 2.542361 3.960799 2.527068 0.000000 4.268557 5.215469 6.140360 2.540633 3.917429 4.507319 1.541698 2.967061 0.000000 2.936883 3.851029 3.240939 3.970929 2.559527 1.541457 4.463343 5.098728 5.962677 0.000000 3.805813 3.057911 4.036381 3.108384 2.561677 1.538685 3.665781 4.521908 4.802453 2.533082 0.000000 4.225040 4.353267 5.267829 2.536049 3.909231 5.153243 2.953104 1.533274 2.532002 6.447186 5.487914 0.000000 4.537073 5.429982 6.224916 2.971647 4.400927 5.396061 2.529838 2.534587 1.541807 6.762426 5.816814 1.533561 0.000000 4.337892 5.059822 4.689255 5.148186 3.918295 2.531348 5.389257 6.438399 6.826776 1.534433 2.961755 7.679827 7.842165 0.000000 4.970816 4.480849 5.265532 4.521253 3.921710 2.532543 4.759212 5.995570 5.850895 2.959547 1.534400 6.899472 7.051350 2.530965 0.000000 5.232658 4.996078 5.224982 5.418111 4.420417 2.965688 5.751425 6.803255 7.026480 2.531787 2.537104 7.913080 8.140005 1.534693 1.534627 0.000000 2.382740 1.371865 1.208737 2.561946 1.545262 2.528594 3.920089 2.977594 5.101961 2.973772 3.082169 4.413027 5.319639 4.399031 4.469715 4.747053 0.000000 5.209129 6.637233 7.408849 3.894989 5.067909 5.397715 2.524928 4.379638 1.532847 6.775390 5.754759 3.889787 2.529032 7.437665 6.534010 7.699740 6.410908 0.000000 3.330916 2.519301 3.986180 1.119597 2.168985 2.857773 2.185502 2.177309 2.806881 4.283111 2.746673 2.804127 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9.009536 2.193044 2.191454 1.107429 6.046866 8.231806 6.281862 4.126073 5.675274 6.896610 8.244288 8.127001 7.647932 4.359093 3.834790 3.856298 4.348516 9.950500 8.899824 9.873954 9.348456 2.541238 2.501461 2.496037 2.537368 0.000000 5.642448 4.599476 5.592919 5.739375 4.746432 3.419471 6.253334 7.079240 7.495914 2.837686 2.845713 8.194553 8.552733 2.180327 2.179701 1.109935 4.850704 8.277605 5.453824 4.021835 5.584560 6.708409 7.510819 7.075301 7.300295 3.844373 2.652103 2.680340 3.843015 9.134040 8.067066 9.442016 8.970282 2.501299 3.093217 3.091193 2.498893 1.780745 0.000000 5.557490 6.957396 7.627558 4.250497 5.258235 5.245327 2.802809 5.052103 2.202780 6.676703 5.218597 4.751066 3.526665 7.078870 5.721398 7.047441 6.644773 1.106408 4.449960 4.572229 2.545911 3.133327 5.297277 6.070296 2.522304 6.973331 7.434142 6.101459 4.369299 5.662359 4.957023 3.804246 3.803951 8.156962 6.630479 5.082677 6.070636 7.561985 7.790807 0.000000 6.331559 7.575210 8.207538 4.766171 6.075920 6.450206 3.521357 5.056949 2.200280 7.942205 6.460180 4.248942 2.806356 8.562539 7.207325 8.562213 7.301264 1.106324 4.954481 5.921785 3.769327 3.813180 5.303809 6.071063 2.521081 8.173471 8.594389 7.185765 5.524972 4.933117 4.457590 2.584200 3.118305 9.635642 8.200413 6.704950 7.505861 9.172024 9.201622 1.788798 0.000000 5.165351 7.217554 7.403525 4.259613 5.272409 5.656972 2.820850 4.605916 2.194317 7.013208 6.058139 4.254522 2.832514 7.653306 6.787929 7.944756 6.638746 1.107109 4.811832 4.955898 3.130254 2.603151 4.523430 5.709817 3.097296 7.047903 7.790084 6.900747 5.342260 4.935730 4.819834 3.173221 2.596730 8.664747 7.173062 6.199710 7.330682 8.562450 8.677222 1.787521 1.788278 0.000000 0.996576 3.667427 2.068249 3.092421 2.017343 3.090789 3.847047 3.242723 5.179311 3.291927 4.492391 4.735139 5.258136 4.725641 5.628774 5.750876 2.283139 6.195424 3.966885 3.343778 4.311933 3.458261 2.748224 3.351761 5.760641 2.711286 3.575256 4.727675 4.856152 5.188424 5.390457 6.354415 5.039741 5.225621 4.890322 5.807927 6.580529 6.729097 5.994413 6.498344 7.157947 6.007145 0.000000 4.373538 0.996444 2.382542 3.869469 3.315374 3.957969 5.364195 4.110384 6.295514 4.173757 4.043262 5.252507 6.430964 5.449748 5.348190 5.539367 1.958327 7.734178 3.555475 5.005531 5.626425 5.864736 4.705666 3.347853 6.127090 4.597140 3.429229 3.259099 4.418983 5.752287 5.069580 7.273254 6.901750 5.901269 6.265287 6.176064 5.740569 6.619255 5.064143 7.925338 8.468293 8.128788 4.155691 0.000000 0.5818545 0.2844322 0.2254738 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= 227 227 227 228 228 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 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= 12880 NPrTT= 64002 LenC2= 11839 LenP2D= 38141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -811.307669503075 -811.489891650236 -0.182222147161 -811.722253636027 -0.232361985791 -810.761343311086 0.960910324941 -811.697766832399 -0.936423521314 -811.813859364485 -0.116092532086 -811.814096748144 -0.000237383659 -811.814327102716 -0.000230354572 -811.814350938580 -0.000023835864 -811.814055440248 0.000295498332 -811.814055970142 -0.000000529894 -811.814055786133 0.000000184009 -811.814056146350 -0.000000360217 -811.814056170286 -0.000000023937 -811.814056170686 -0.000000000400 -811.814056170765 -0.000000000078 -811.814056170787 -0.000000000022 -811.814056171 17 8.082740270332e+02 -4.889849189665e+03 1.771252215644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09679633e-01 2.97298790e-01 -6.66014185e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006878781 -0.001442460 0.027598145 -0.006598905 0.004456173 -0.028589709 0.026953542 -0.045317435 0.044191922 0.006115241 -0.000967817 -0.005818258 0.000680097 -0.005144662 -0.008101424 -0.002129866 0.002362011 -0.003217785 0.000636321 0.000261369 0.000106873 -0.000093033 -0.004131021 0.002451645 -0.001588408 0.004048201 0.002314405 -0.000259924 -0.001215021 0.003762678 -0.001617630 0.002857655 -0.005043763 -0.006223371 -0.006709513 -0.000880874 -0.001734938 0.000667177 -0.003790035 0.006547686 -0.000975442 0.005429792 0.001125492 0.003403654 -0.007056241 0.005382524 0.004366568 -0.001306867 -0.021251448 0.038130308 -0.027346043 -0.000198115 0.002174105 -0.002928915 -0.002781540 -0.001307208 0.007092404 0.003116234 -0.006770071 -0.002624460 -0.000692275 0.002232376 -0.002082101 -0.001146419 -0.000690653 -0.001492416 0.000084285 0.002099060 -0.002041383 0.000371684 -0.000470931 -0.001327125 -0.000495830 -0.001491699 0.003075607 0.001118631 0.001063744 0.001339570 0.000740845 0.000514047 -0.001218335 0.000887236 0.001732619 0.001378768 0.000669325 0.000443068 0.000459329 -0.000686212 -0.001205562 0.000123173 0.000800508 0.001511949 -0.001723854 -0.001781711 0.001332990 -0.001562150 0.001668665 0.000256878 0.002513638 0.000844781 -0.000359868 0.000494624 -0.001691551 0.001467587 -0.000279834 -0.000554099 0.000952296 0.001946620 0.000254408 0.000321377 -0.001116868 0.000910841 0.001069120 0.000034863 -0.000441008 -0.002136406 -0.000474370 0.005195001 0.005773687 -0.001070929 -0.006618432 0.001895064 -0.003106319 -0.000351237 -0.002492975 0.006965274 0.000888901 -0.002533752 -0.001444582 0.000822489 -0.000030585 0.004365309 0.045317435 0.008739771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.825890842758 -811.825922620867 -0.000031778109 -811.825922641931 -0.000000021064 -811.825922902232 -0.000000260301 -811.825922934350 -0.000000032118 -811.825922955582 -0.000000021232 -811.825922955967 -0.000000000385 -811.825922956019 -0.000000000052 -811.825922956 8 8.076398929352e+02 -4.859907071606e+03 1.756628189840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 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 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 -18.828089 -18.783655 -18.751774 -10.047198 -9.971927 -9.902021 -9.901762 -9.893216 -9.886872 -9.885735 -9.885505 -9.885094 -9.884870 -9.884374 -9.883839 -9.881618 -9.880026 -9.875313 -1.035735 -0.956866 -0.921473 -0.759952 -0.746986 -0.707520 -0.680164 -0.663906 -0.658472 -0.634852 -0.599750 -0.572040 -0.546465 -0.539779 -0.519660 -0.510397 -0.497594 -0.486153 -0.466465 -0.437038 -0.432191 -0.421952 -0.403222 -0.392846 -0.390489 -0.383912 -0.382429 -0.379697 -0.370497 -0.362324 -0.356058 -0.344333 -0.331079 -0.330370 -0.325911 -0.315013 -0.312335 -0.305162 -0.297931 -0.295166 -0.289876 -0.287601 -0.283185 -0.280395 -0.270068 -0.265965 -0.262369 -0.261117 -0.255318 -0.248687 -0.242711 -0.212894 -0.064808 0.020441 0.058005 0.080195 0.091221 0.093912 0.102704 0.104534 0.107463 0.111452 0.118153 0.125002 0.132431 0.135284 0.137203 0.140748 0.143313 0.148595 0.155833 0.160410 0.169147 0.173799 0.174759 0.180247 0.184707 0.186550 0.188496 0.191524 0.195152 0.197402 0.200782 0.203975 0.206779 0.212682 0.219474 0.223095 0.225860 0.234004 0.241139 0.245708 0.251005 0.253692 0.260016 0.265337 0.272788 0.286847 0.288992 0.297925 0.309554 0.310890 0.315113 0.327952 0.337038 0.339459 0.345934 0.353335 0.356929 0.371253 0.375113 0.379583 0.387382 0.391548 0.410094 0.423762 0.426841 0.434351 0.439715 0.449346 0.462322 0.467623 0.476817 0.484089 0.491349 0.493224 0.502646 0.513896 0.521262 0.527860 0.541877 0.548001 0.549139 0.566892 0.584614 0.601225 0.626228 0.637032 0.649561 0.700594 0.707237 0.712027 0.741376 0.750832 0.767227 0.801398 0.811912 0.840314 0.842737 0.849918 0.870285 0.881258 0.886176 0.915406 0.939783 0.948670 0.960237 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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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 1.13233 0.85942 0.93931 0.93535 1.33461 1.11055 0.99737 0.52592 0.33360 0.30551 1.13236 0.85934 0.95334 0.89278 1.24643 1.13287 1.06865 0.48462 0.34579 0.28869 1.13253 0.85914 0.97304 0.86866 1.04511 1.12736 1.20305 0.38183 0.28275 0.38001 1.17433 0.81401 0.72048 0.60206 0.83869 0.87073 0.90522 -0.01878 0.00212 0.11956 1.17449 0.81367 0.73479 0.61091 0.91132 0.86813 0.72213 0.08636 -0.01884 -0.03418 1.17434 0.81399 0.72060 0.60710 0.85525 0.86836 0.88765 -0.01534 0.07155 0.03489 1.17427 0.81412 0.71880 0.66333 0.87962 0.87319 0.91233 0.12814 0.13677 0.20429 1.17427 0.81415 0.71828 0.66509 0.86222 0.88300 0.91839 0.07449 0.16739 0.20719 1.17434 0.81413 0.72226 0.55012 0.85527 0.85894 0.89334 0.02068 -0.00878 0.12492 1.17427 0.81415 0.71883 0.65833 0.85789 0.88149 0.92414 0.07751 0.13047 0.23237 1.17427 0.81419 0.71923 0.65482 0.90059 0.89245 0.87206 0.16142 0.14616 0.13743 1.17430 0.81421 0.72120 0.63812 0.87445 0.88182 0.89774 0.12306 0.11343 0.18393 1.17431 0.81422 0.72338 0.63142 0.88732 0.86053 0.90538 0.15343 0.07170 0.19471 1.17430 0.81423 0.72165 0.63659 0.89543 0.88242 0.87480 0.15905 0.14196 0.11542 1.17430 0.81422 0.72180 0.63449 0.85910 0.87965 0.91250 0.07004 0.15744 0.18592 1.17431 0.81427 0.72354 0.62390 0.87750 0.90590 0.86844 0.12680 0.16575 0.10560 1.17467 0.81367 0.80567 0.30978 0.71746 0.91713 0.78485 0.20422 0.13969 0.08931 1.17426 0.81428 0.72412 0.71233 0.91115 0.88168 0.90913 0.22921 0.17136 0.22563 0.51541 0.24146 0.51271 0.25101 0.51782 0.27915 0.50977 0.25381 0.51109 0.26210 0.51746 0.27433 0.51634 0.29194 0.51320 0.25249 0.51480 0.29191 0.51244 0.25756 0.51765 0.27734 0.51474 0.28717 0.51369 0.29393 0.51522 0.28876 0.51237 0.29814 0.51505 0.28548 0.51309 0.29093 0.51347 0.29375 0.51501 0.28691 0.51524 0.28643 0.51348 0.29754 0.51126 0.27645 0.51116 0.27609 0.51026 0.27748 0.47345 0.16251 0.47074 0.14427 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.473971 -0.404865 -0.253482 -0.028430 0.131214 -0.018393 -0.504849 -0.484481 -0.005218 -0.469468 -0.472610 -0.422246 -0.416402 -0.415857 -0.409472 -0.386021 0.043548 -0.753150 0.243131 0.236286 0.203031 0.236427 0.226809 0.208202 0.191726 0.234305 0.193288 0.229998 0.205013 0.198088 0.192376 0.196022 0.189492 0.199467 0.195981 0.192776 0.198079 0.198335 0.188984 0.212291 0.212749 0.212260 0.364045 0.384992 0.00000 1.16824258e-01 2.46739069e-03 -8.98152621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2969 0.0063 -2.2829 2.3021 -108.5878 -110.7631 -112.7733 0.1635 -1.5843 5.3168 2.1203 -0.0550 -2.0652 0.1635 -1.5843 5.3168 12.0369 -26.0782 -10.7519 7.7528 -12.6529 -4.9742 5.1936 -19.5104 -25.7174 11.2042 -4541.2291 -1889.5220 -647.1057 -20.1959 9.6721 0.5872 153.6545 -6.0965 52.4424 -1067.3468 -859.5671 -377.7947 25.3967 -31.8702 -19.4233 0 -811.825923 8.742E-9 2.508E-5 1.5763812,-0.0409236,-1.5354576,0.1215395,-1.1778531,3.9528761 C01 [X(C15H26O3)] 0.1168243 0.0024674 -0.8981526 @ -0.000013421 0.000005227 0.000014155 -0.000017166 0.000028250 -0.000121397 -0.000001944 -0.000033549 -0.000005554 -0.000055455 0.000026453 0.000001700 0.000091084 -0.000044911 -0.000028497 -0.000030690 -0.000047877 0.000010612 0.000028936 -0.000003744 0.000016151 0.000013807 0.000008455 0.000018761 -0.000011750 0.000013572 0.000021413 -0.000024681 -0.000015759 -0.000014297 0.000011193 0.000014444 -0.000026218 -0.000019503 0.000028383 -0.000002408 0.000010217 0.000021231 0.000018452 0.000017380 -0.000013272 -0.000024525 0.000004360 -0.000006128 0.000003096 0.000006442 -0.000019851 -0.000009157 -0.000042943 0.000083561 0.000084534 0.000015479 0.000017287 0.000031205 -0.000005377 0.000010666 0.000002600 0.000008203 -0.000019106 -0.000007959 0.000004377 0.000000872 0.000011998 0.000005806 0.000000401 0.000011367 0.000003608 0.000003152 -0.000009716 -0.000011903 0.000001878 -0.000013020 0.000000702 0.000020999 0.000023039 0.000004183 -0.000029702 -0.000019726 -0.000002692 -0.000030611 -0.000032154 -0.000008374 -0.000004189 -0.000013677 -0.000003126 0.000006031 0.000000738 -0.000013245 0.000020954 0.000005478 -0.000015345 0.000027026 0.000006207 -0.000003730 0.000028179 0.000023845 0.000005141 0.000011317 0.000016709 0.000007405 -0.000035821 -0.000019157 0.000012122 -0.000032911 -0.000007592 0.000009763 -0.000007490 0.000005186 -0.000002579 -0.000002994 -0.000001878 0.000010165 -0.000018787 -0.000009830 -0.000004993 -0.000014519 -0.000017566 0.000019210 0.000013162 0.000031217 0.000010359 0.000024617 0.000036354 0.000018018 0.000007319 0.000033474 -0.000009098 -0.000031026 -0.000033776 -0.000019946 -0.000011192 -0.000010188 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,10,11,8,7,9,6,4,17,5,2,3,1/E:(3,4)(7,8)/CRV:14.3,17.1/rA:44OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2s3s5;s9;s4;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000275016 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,16,14,15,12,13,10,11,8,7,9,6,4,17,5,2,3,1/E:(3,4)(7,8)/CRV:14.3,17.1/rA:44OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2s3s5;s9;s4;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2764.inp" -scrdir="/scratch/" chk=000275016-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 000275016 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000507 0.000121 0.047143 0.016386 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.787655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.8130664890 232 536 232 70 70 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,10,11,8,7,9,6,4,17,5,2,3,1/E:(3,4)(7,8)/CRV:14.3,17.1/rA:44OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2s3s5;s9;s4;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685235 0.000000 2.688714 2.313063 0.000000 2.471358 2.975512 3.527786 0.000000 1.474945 2.457742 2.468486 1.570683 0.000000 2.438093 3.078599 3.508123 2.641092 1.573047 0.000000 2.974451 4.426088 4.842744 1.548462 2.571653 3.092996 0.000000 2.978873 3.475389 3.556001 1.551442 2.577305 4.003115 2.540295 0.000000 4.393724 5.406990 6.040680 2.575370 3.964755 4.546522 1.551152 2.991808 0.000000 2.991096 3.556675 3.487260 4.004227 2.585014 1.551329 4.557808 5.159868 6.056210 0.000000 3.856955 3.155720 4.460553 3.110461 2.647184 1.549359 3.533539 4.582228 4.675002 2.545240 0.000000 4.386529 4.646278 5.051760 2.562858 3.957405 5.203193 2.971482 1.546605 2.555329 6.515747 5.506903 0.000000 4.687645 5.683061 6.041586 3.000117 4.449054 5.441192 2.545309 2.552470 1.548401 6.862204 5.750842 1.544716 0.000000 4.321837 4.843726 5.013277 5.194916 3.953656 2.554654 5.455211 6.506129 6.900536 1.546925 2.986693 7.755505 7.922933 0.000000 4.960632 4.554603 5.732925 4.539788 3.992794 2.548700 4.631680 6.057562 5.724695 2.975055 1.549689 6.928685 6.981575 2.549226 0.000000 5.260401 4.917448 5.740829 5.456402 4.501161 2.994762 5.715348 6.887808 6.984002 2.554675 2.563212 7.970533 8.140529 1.547002 1.546550 0.000000 2.416000 1.389949 1.256420 2.538995 1.535439 2.564332 3.917051 2.964805 5.113762 2.959968 3.316930 4.411980 5.323477 4.455386 4.698704 4.946882 0.000000 5.327886 6.809229 7.336313 3.938830 5.122574 5.437999 2.551376 4.420499 1.543352 6.900879 5.568755 3.929643 2.557790 7.518537 6.316138 7.605422 6.434953 0.000000 3.412419 2.648306 3.922103 1.109318 2.175448 2.874726 2.180133 2.167329 2.835208 4.261327 2.769883 2.812516 3.385601 5.340859 4.243668 5.295791 2.768791 4.250731 0.000000 2.487755 4.100343 4.295363 2.888656 2.126862 1.110070 2.761465 4.270798 4.239570 2.151810 2.166369 5.344115 5.271649 2.751027 2.758504 3.316733 3.448165 4.854478 3.321267 0.000000 3.358982 4.638510 5.267117 2.198020 2.816122 2.723609 1.107114 3.509700 2.174626 4.203072 2.930708 3.976860 3.496754 4.824991 3.765212 4.939544 4.242436 2.754118 2.519415 2.209051 0.000000 2.579479 4.973669 4.878898 2.171073 2.771886 3.379396 1.108230 2.809264 2.189134 4.646114 4.197258 3.380210 2.826550 5.565411 5.195753 6.093405 4.175109 2.789120 3.085710 2.846063 1.779657 0.000000 2.587944 4.122477 3.558348 2.174566 2.780031 4.255822 2.810033 1.107670 3.397906 5.259253 5.140725 2.183411 2.831118 6.632764 6.539389 7.240613 3.268102 4.607579 3.077146 4.368399 3.824999 2.624331 0.000000 3.366213 2.928555 3.026322 2.199915 2.823168 4.300898 3.509331 1.108795 3.997425 5.262859 4.814846 2.180898 3.507367 6.697283 6.350624 7.053399 2.592159 5.476319 2.496770 4.807149 4.365297 3.824780 1.783384 0.000000 4.997860 5.252248 6.299394 2.806993 4.255493 4.702318 2.168577 3.351909 1.113286 6.250221 4.469446 2.785409 2.161547 7.031420 5.506132 6.877859 5.250375 2.167334 2.610831 4.557465 2.489848 3.090895 4.036494 4.173536 0.000000 2.576196 4.057844 3.304296 4.258789 2.743121 2.183889 4.759781 5.206740 6.304706 1.105349 3.502207 6.642302 6.966982 2.192008 3.979935 3.515048 3.121445 7.102693 4.756290 2.488676 4.559759 4.595660 5.074711 5.332348 6.672048 0.000000 3.510685 3.011392 3.100054 4.306918 2.887749 2.192090 5.160626 5.325343 6.592999 1.111201 2.811998 6.715183 7.284392 2.175072 3.373552 2.822171 2.669130 7.599330 4.397398 3.080999 4.907209 5.362496 5.529224 5.197984 6.675593 1.786789 0.000000 4.285903 2.500745 4.188186 3.447316 2.935064 2.187673 4.238292 4.733223 5.292676 2.819516 1.106862 5.690806 6.196182 3.397123 2.184589 2.845953 3.063780 6.358972 2.902321 3.087818 3.824786 4.953264 5.398291 4.713771 4.971453 3.821894 2.631849 0.000000 4.122003 3.473519 4.940728 2.736079 2.874993 2.200510 2.945127 4.220161 3.825065 3.514203 1.106040 4.872376 4.989578 3.989753 2.179053 3.511834 3.714246 4.715636 2.211318 2.523522 2.321444 3.813332 4.898022 4.589060 3.475457 4.355298 3.829818 1.777326 0.000000 5.007329 5.292780 5.438922 3.519001 4.756819 6.124420 3.975330 2.184997 3.517198 7.340814 6.520368 1.107457 2.191017 8.657363 7.973279 8.951175 5.014190 4.741468 3.818058 6.289527 5.024024 4.204090 2.503975 2.509580 3.799711 7.369144 7.483628 6.636658 5.940481 0.000000 5.025747 4.494789 5.377234 2.843863 4.290588 5.390761 3.388563 2.182779 2.835845 6.742566 5.389190 1.110194 2.179369 7.923327 6.807165 7.932174 4.598883 4.256349 2.640550 5.652946 4.215707 4.066811 3.096727 2.494328 2.608179 7.033543 6.838066 5.443598 4.662250 1.779608 0.000000 5.795725 6.558999 7.056386 4.006750 5.507110 6.445236 3.508745 3.515088 2.189712 7.902181 6.607709 2.191194 1.108210 8.916999 7.791930 9.036384 6.325093 2.792089 4.212934 6.266006 4.338397 3.838826 3.842402 4.348747 2.495293 8.051084 8.306948 7.027680 5.749337 2.535702 2.502474 0.000000 4.511300 6.170197 6.124489 3.407733 4.630854 5.682679 2.818756 2.830593 2.177303 7.000853 6.249069 2.181422 1.110530 8.083213 7.441456 8.491128 5.572554 2.778158 4.066625 5.391443 3.817165 2.646751 2.657682 3.835073 3.079685 6.935386 7.505707 6.770498 5.605109 2.506526 3.094731 1.782294 0.000000 4.991897 5.445348 5.383083 6.123737 4.763659 3.515173 6.472200 7.340863 7.947662 2.188336 3.990600 8.666665 8.906168 1.107321 3.512303 2.193159 5.038275 8.580157 6.293156 3.764039 5.896098 6.511000 7.404676 7.439913 8.101486 2.529902 2.497001 4.222654 5.037050 9.517754 8.856491 9.924390 9.020560 0.000000 4.353756 5.567677 5.591231 5.347084 4.222524 2.823994 5.300725 6.686310 6.729295 2.179077 3.401466 7.866333 7.825955 1.109869 2.833318 2.180945 5.026663 7.136387 5.622577 2.560297 4.591096 5.276884 6.710857 7.042688 6.967858 2.502253 3.089279 4.080055 4.226464 8.785698 8.124423 8.808269 7.894045 1.779596 0.000000 5.019079 5.309664 6.275926 4.686830 4.264780 2.821655 4.410601 6.234733 5.460069 3.392657 2.183614 7.017978 6.829408 2.832228 1.110211 2.178405 5.256645 5.795133 4.545234 2.572090 3.404488 4.871223 6.618853 6.702944 5.348361 4.220410 4.062860 3.096052 2.490861 8.085221 6.991516 7.615909 7.208764 3.843442 2.664506 0.000000 5.921687 5.001186 6.496486 5.158656 4.820081 3.508472 5.263572 6.653718 6.148870 3.978536 2.187333 7.374170 7.440420 3.511650 1.107537 2.191431 5.403579 6.723508 4.651794 3.774267 4.383473 5.967434 7.262614 6.901888 5.741314 5.026513 4.195369 2.502505 2.506760 8.435907 7.095920 8.147738 8.022791 4.357238 3.844811 1.779862 0.000000 6.209688 6.014113 6.814049 6.445235 5.538612 3.993678 6.547935 7.911632 7.765355 3.516347 3.522602 8.945425 9.009537 2.193045 2.191454 1.107429 6.046866 8.231806 6.281862 4.126073 5.675274 6.896611 8.244288 8.127001 7.647932 4.359094 3.834790 3.856298 4.348516 9.950500 8.899825 9.873955 9.348457 2.541239 2.501461 2.496038 2.537368 0.000000 5.642448 4.599477 5.592919 5.739376 4.746432 3.419472 6.253334 7.079241 7.495915 2.837686 2.845714 8.194553 8.552734 2.180328 2.179701 1.109935 4.850704 8.277605 5.453824 4.021835 5.584561 6.708410 7.510820 7.075302 7.300295 3.844374 2.652104 2.680341 3.843015 9.134040 8.067067 9.442017 8.970282 2.501300 3.093217 3.091193 2.498893 1.780745 0.000000 5.557491 6.957396 7.627557 4.250497 5.258235 5.245327 2.802809 5.052104 2.202780 6.676704 5.218597 4.751066 3.526664 7.078871 5.721398 7.047442 6.644773 1.106408 4.449960 4.572229 2.545911 3.133326 5.297277 6.070296 2.522304 6.973331 7.434142 6.101459 4.369299 5.662358 4.957023 3.804246 3.803950 8.156962 6.630479 5.082677 6.070637 7.561986 7.790808 0.000000 6.331559 7.575209 8.207537 4.766171 6.075919 6.450205 3.521357 5.056949 2.200279 7.942205 6.460180 4.248942 2.806355 8.562539 7.207325 8.562213 7.301264 1.106323 4.954480 5.921785 3.769327 3.813179 5.303809 6.071063 2.521081 8.173471 8.594389 7.185765 5.524972 4.933117 4.457590 2.584200 3.118304 9.635641 8.200412 6.704950 7.505861 9.172024 9.201622 1.788797 0.000000 5.165351 7.217554 7.403524 4.259613 5.272409 5.656971 2.820850 4.605916 2.194317 7.013208 6.058139 4.254523 2.832514 7.653306 6.787928 7.944756 6.638746 1.107109 4.811832 4.955898 3.130254 2.603150 4.523431 5.709817 3.097296 7.047903 7.790084 6.900747 5.342260 4.935730 4.819834 3.173221 2.596729 8.664746 7.173062 6.199709 7.330683 8.562450 8.677222 1.787521 1.788278 0.000000 0.996576 3.667427 2.068249 3.092422 2.017343 3.090789 3.847048 3.242723 5.179311 3.291928 4.492391 4.735139 5.258136 4.725641 5.628775 5.750877 2.283139 6.195424 3.966885 3.343778 4.311934 3.458262 2.748224 3.351761 5.760642 2.711287 3.575256 4.727675 4.856153 5.188424 5.390458 6.354415 5.039741 5.225621 4.890322 5.807928 6.580530 6.729098 5.994415 6.498345 7.157947 6.007145 0.000000 4.373538 0.996443 2.382542 3.869468 3.315374 3.957969 5.364195 4.110384 6.295514 4.173757 4.043262 5.252506 6.430964 5.449748 5.348189 5.539367 1.958327 7.734178 3.555475 5.005531 5.626425 5.864736 4.705666 3.347853 6.127091 4.597140 3.429229 3.259099 4.418983 5.752287 5.069580 7.273254 6.901750 5.901269 6.265287 6.176064 5.740569 6.619256 5.064143 7.925337 8.468293 8.128788 4.155692 0.000000 C15H26O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,16,14,15,12,13,10,11,8,7,9,6,4,17,5,2,3,1/E:(3,4)(7,8)/CRV:14.3,17.1/rA:44OOO1CCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s7;s6;s6;s8;s9s12;s10;s11;s14s15;s2s3s5;s9;s4;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5818545 0.2844322 0.2254738 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= 12880 NPrTT= 64002 LenC2= 11839 LenP2D= 38141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -811.332123347847 -811.505952398101 -0.173829050254 -811.707153486753 -0.201201088652 -810.309626979587 1.397526507166 -811.651120203923 -1.341493224336 -811.825043487205 -0.173923283282 -811.825458743586 -0.000415256381 -811.825977368036 -0.000518624450 -811.826012873011 -0.000035504976 -811.826007001583 0.000005871428 -811.826006943874 0.000000057709 -811.826007160907 -0.000000217033 -811.826007626117 -0.000000465210 -811.826007703367 -0.000000077250 -811.826007705251 -0.000000001884 -811.826007705274 -0.000000000024 -811.826007705272 0.000000000002 -811.826007705 17 8.076396476701e+02 -4.859906815284e+03 1.756628093419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607189. 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= 27028 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= 1.13D-14 1.00D-09 XBig12= 1.66D+02 3.01D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 4.25D+01 1.79D+00. 132 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.90D-02 2.80D-02. 132 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.15D-05 3.16D-04. 59 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.74D-09 2.70D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.95D-14 3.19D-08. 1 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.38D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 591 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.739 -0.970 169.331 -0.242 1.154 143.180 248.023 -7.255 277.857 3.673 11.502 273.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4124.500S 2018-04-26T13:05:15.000+02:00 -18.82807 -18.78364 -18.75177 -10.04719 -9.97194 -9.90203 -9.90178 -9.89323 -9.88686 -9.88574 -9.88550 -9.88509 -9.88487 -9.88437 -9.88383 -9.88163 -9.88004 -9.87532 -1.03573 -0.95686 -0.92147 -0.75996 -0.74699 -0.70753 -0.68017 -0.66391 -0.65848 -0.63485 -0.59975 -0.57204 -0.54647 -0.53978 -0.51966 -0.51040 -0.49759 -0.48615 -0.46646 -0.43703 -0.43220 -0.42195 -0.40322 -0.39285 -0.39049 -0.38391 -0.38243 -0.37970 -0.37050 -0.36233 -0.35606 -0.34434 -0.33108 -0.33038 -0.32591 -0.31501 -0.31234 -0.30516 -0.29793 -0.29516 -0.28988 -0.28760 -0.28318 -0.28039 -0.27007 -0.26597 -0.26237 -0.26112 -0.25532 -0.24869 -0.24271 -0.21289 -0.06481 0.02045 0.05801 0.08019 0.09122 0.09392 0.10270 0.10453 0.10746 0.11145 0.11816 0.12500 0.13242 0.13528 0.13721 0.14075 0.14331 0.14857 0.15583 0.16041 0.16914 0.17380 0.17476 0.18025 0.18471 0.18655 0.18849 0.19153 0.19515 0.19740 0.20078 0.20397 0.20678 0.21268 0.21947 0.22309 0.22586 0.23400 0.24114 0.24570 0.25101 0.25369 0.26002 0.26534 0.27278 0.28685 0.28899 0.29793 0.30956 0.31089 0.31512 0.32797 0.33704 0.33946 0.34593 0.35332 0.35693 0.37126 0.37511 0.37958 0.38737 0.39156 0.41009 0.42379 0.42685 0.43435 0.43971 0.44935 0.46232 0.46762 0.47682 0.48408 0.49134 0.49323 0.50264 0.51391 0.52124 0.52785 0.54187 0.54801 0.54914 0.56688 0.58461 0.60123 0.62623 0.63703 0.64960 0.70059 0.70725 0.71204 0.74136 0.75083 0.76720 0.80140 0.81189 0.84029 0.84273 0.84991 0.87029 0.88127 0.88618 0.91540 0.93978 0.94868 0.96023 0.96838 0.97903 0.98831 0.99095 1.01289 1.02615 1.03343 1.04522 1.04982 1.07440 1.08572 1.09879 1.11318 1.11572 1.13124 1.13902 1.14678 1.15484 1.17153 1.18718 1.19563 1.21206 1.22155 1.24318 1.26085 1.26795 1.27423 1.28027 1.30267 1.32019 1.38194 1.41662 1.43581 1.47398 1.52640 1.60682 1.67981 1.77707 1.82573 22.40601 22.51733 22.52008 22.59136 22.60761 22.61754 22.63493 22.66323 22.67549 22.67823 22.68487 22.70584 22.71086 22.72799 22.73792 41.46508 41.54919 41.59585 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.474009 -0.404830 -0.253506 -0.028373 0.131031 -0.018543 -0.504850 -0.484323 -0.005210 -0.469385 -0.472416 -0.421989 -0.416761 -0.416057 -0.409650 -0.385768 0.043610 -0.753257 0.243126 0.236341 0.203060 0.236462 0.226796 0.208176 0.191746 0.234316 0.193261 0.229963 0.204952 0.198073 0.192359 0.196071 0.189598 0.199479 0.195992 0.192795 0.198098 0.198304 0.188919 0.212328 0.212772 0.212293 0.364024 0.384980 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 O O O C C C C C C C C C C C C C C C -0.109985 -0.019849 -0.253506 0.214754 0.131031 0.217797 -0.065328 -0.049351 0.186536 -0.041808 -0.037500 -0.031557 -0.031092 -0.020586 -0.018757 0.001456 0.043610 -0.115864 0.00000 -1.18956555e-01 -8.38282392e-02 -8.93887692e-01 1.82739197e+02 -9.70405825e-01 1.69330598e+02 -2.42324828e-01 1.15356768e+00 1.43179815e+02 -15.3292 -0.0004 -0.0001 0.0001 10.1299 27.0260 48.4809 60.0880 67.7474 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 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 48.3398 60.0771 67.7311 77.4189 95.0006 109.4490 150.2723 166.8033 190.3880 208.5488 214.5642 224.1220 243.3908 253.9718 283.0650 306.8421 321.5392 343.6036 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