Gaussian 09 GINC-KIMIK2071 CBGUSER 000271770 EM64L-G09RevD.01 15-Mar-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 236.1806999999999 0 1 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6096.inp" -scrdir="/scratch/" chk=000271770.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271770 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 16 16 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 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 18 12 43 19 4 5 9 20 6 10 11 7 12 13 8 21 22 8 23 24 25 26 15 27 28 14 16 29 30 31 32 33 34 35 36 15 17 37 19 38 18 39 40 19 41 42 1.4371 0.9804 1.2135 1.5616 1.5616 1.543 1.1219 1.5482 1.5281 1.5469 1.5485 1.5499 1.5418 1.5294 1.1079 1.1081 1.5291 1.107 1.1083 1.1072 1.1083 1.494 1.1138 1.1126 1.4814 1.3453 1.0965 1.0943 1.0958 1.105 1.1036 1.0926 1.0996 1.0973 1.343 1.5072 1.0907 1.4779 1.0918 1.5288 1.1126 1.1086 1.5172 1.1107 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 3 3 3 15 15 27 4 4 14 4 4 4 29 29 30 1 1 1 5 5 32 5 5 5 34 34 35 10 10 15 9 9 14 10 10 19 14 14 14 18 18 39 17 17 17 19 19 41 2 2 16 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 43 5 9 20 9 20 20 6 10 11 10 11 11 7 12 13 12 13 13 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 15 27 28 27 28 28 14 16 16 29 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 15 17 17 14 37 37 19 38 38 18 39 40 39 40 40 19 41 42 41 42 42 16 18 18 110.0751 114.8923 110.8501 105.9532 112.0802 105.3231 107.0903 109.4035 111.0916 109.6658 113.1329 107.3869 106.0061 109.964 112.0067 109.15 109.4492 108.0667 108.1053 112.8425 109.9948 109.0211 109.955 109.3992 105.3493 112.3881 109.6258 109.3967 109.6704 110.1347 105.3865 110.636 109.8052 110.2452 109.966 110.4015 105.6727 114.5983 109.5788 109.0998 109.8442 108.3827 104.8769 116.0402 123.2282 120.6891 111.0924 111.6914 111.8813 107.4855 106.9544 107.4854 111.503 102.4212 108.4354 112.2899 112.1764 109.5289 112.4471 110.4062 111.5646 107.9876 107.7613 106.414 121.9609 116.5585 121.4655 123.6215 114.8246 121.5456 123.3321 122.6724 113.9951 112.1529 108.5477 111.197 109.6623 109.4357 105.6271 111.7401 110.6183 110.7935 108.2832 109.8715 105.3092 122.2726 121.2717 116.434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 5 5 5 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 10 10 10 11 11 11 3 3 6 6 11 11 3 3 3 6 6 6 10 10 10 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 27 27 28 28 4 4 16 16 4 4 14 14 10 10 17 17 10 10 10 15 15 15 10 10 38 38 14 14 14 39 39 39 40 40 40 17 17 41 41 42 42 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 5 32 33 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 15 27 28 15 27 28 15 27 28 8 21 22 8 21 22 8 21 22 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 14 37 14 37 14 37 15 17 15 17 19 38 19 38 9 37 9 37 18 39 40 18 39 40 2 18 2 18 19 41 42 19 41 42 19 41 42 2 16 2 16 2 16 58.7265 179.0055 -65.2581 50.5014 -75.1099 168.0382 178.83 53.2187 -63.6332 -65.3247 169.064 52.2121 -50.6276 71.3045 -169.0146 -178.3375 -56.4054 63.2756 65.56 -172.5078 -52.8269 -40.5095 -164.5018 81.1971 89.3239 -34.6684 -148.9695 -155.6475 80.3603 -33.9408 -53.5878 -176.7734 68.1778 70.8398 -52.3458 -167.3946 -172.5461 64.2683 -50.7805 -41.1249 141.2365 -164.6281 17.7333 77.9456 -99.6929 -176.797 -56.7963 63.7489 -58.0074 61.9933 -177.4615 63.1977 -176.8016 -56.2564 53.3191 -68.9159 175.9843 -70.1215 167.6435 52.5437 172.3718 50.1368 -64.9631 176.4384 62.1484 -61.716 -61.3353 -175.6253 60.5103 56.1472 -58.1429 177.9927 66.9055 -172.4178 -54.3045 -52.6622 68.0145 -173.8722 -171.0305 -50.3538 67.7594 58.2231 179.7859 -64.1833 -178.5692 -57.0064 59.0244 -63.3288 58.234 174.2648 -57.7902 -179.2581 64.5249 64.4196 -57.0483 -173.2654 179.9617 58.4938 -57.7233 15.0579 -165.9816 138.9088 -42.1307 -107.0395 71.921 15.2933 -163.3121 -167.0037 14.3909 179.8074 0.0366 2.2747 -177.4961 -1.4147 179.6923 177.1228 -1.7702 -40.7719 80.5469 -163.6759 140.6153 -98.0659 17.7112 -172.6631 9.0112 7.1257 -171.2 50.3017 -70.4207 173.18 -70.3746 168.9031 52.5038 174.1948 53.4724 -62.9269 146.482 -35.1743 -91.4444 86.8993 23.0803 -158.576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12443 LenP2D= 41192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00230 0.00242 0.00316 0.00470 0.00589 0.00634 0.00704 0.00919 0.01026 0.01250 0.01542 0.01572 0.01863 0.02002 0.02087 0.02155 0.02907 0.03320 0.03660 0.03768 0.04051 0.04185 0.04483 0.04627 0.04641 0.04756 0.04802 0.04976 0.05192 0.05299 0.05343 0.05460 0.05524 0.05555 0.05584 0.05606 0.05705 0.05959 0.05978 0.06086 0.07008 0.07204 0.07893 0.08460 0.08536 0.08559 0.08704 0.09087 0.09258 0.09330 0.09532 0.09944 0.10496 0.11744 0.11906 0.12118 0.13727 0.13999 0.14286 0.15390 0.15639 0.15759 0.15986 0.15994 0.16004 0.16032 0.16084 0.16165 0.16447 0.18512 0.19650 0.20056 0.21208 0.22834 0.23334 0.24075 0.24438 0.24854 0.25872 0.27496 0.27678 0.28005 0.28020 0.28368 0.28517 0.28700 0.28956 0.29317 0.29835 0.30329 0.30903 0.31487 0.32210 0.32335 0.32339 0.32362 0.32540 0.32683 0.32745 0.32793 0.32809 0.32857 0.32890 0.32927 0.32943 0.33122 0.33217 0.33488 0.33704 0.33821 0.34083 0.34221 0.34297 0.34429 0.34632 0.34732 0.36384 0.40800 0.50979 0.53388 0.53778 0.83053 RFO step: Lambda=-1.88891322D-07. 1 2 3 0.00133299 0.00000253 0.00000000 0.00000183 0.00000017 0.00000017 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 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 2.78788 1.87014 2.40273 2.98839 2.99015 2.93952 2.10217 2.93759 2.91228 2.95716 2.94677 2.94730 2.93670 2.91468 2.09096 2.09778 2.91325 2.09721 2.09477 2.09206 2.09273 2.85477 2.09063 2.10106 2.79459 2.61132 2.08885 2.09115 2.08461 2.08326 2.09134 2.09133 2.08647 2.08820 2.58489 2.87673 2.07838 2.78919 2.06893 2.92105 2.09771 2.08853 2.89294 2.09717 2.08582 1.90145 2.02198 1.92619 1.82805 1.98745 1.81341 1.86897 1.90874 1.93427 1.89913 1.98632 1.87228 1.85981 1.89983 1.96112 1.91475 1.92450 1.87230 1.88928 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2.17028 2.03877 2.07387 2.15670 2.12363 2.00181 1.95043 1.89817 1.92697 1.88977 1.92886 1.86708 1.94385 1.91785 1.95370 1.87786 1.89707 1.87051 2.11830 2.12455 2.03933 1.32100 -2.88010 -0.86145 0.85387 -1.34996 2.89385 -3.13834 0.94102 -1.09835 -1.13227 2.94708 0.90771 -0.85980 1.27683 -2.90381 -3.12155 -0.98493 1.11762 1.13475 -3.01182 -0.90927 -0.69548 -2.86254 1.42176 1.61335 -0.55371 -2.55260 -2.67565 1.44048 -0.55841 -0.91732 -3.11039 1.17110 1.25640 -0.93668 -2.93837 -2.97423 1.11588 -0.88581 -0.73851 2.49265 -2.89844 0.33271 1.32497 -1.72706 -3.03168 -0.95453 1.15668 -0.96851 1.10864 -3.06333 1.16505 -3.04099 -0.92977 0.93430 -1.16940 3.11422 -1.22431 2.95517 0.95561 3.00518 0.90148 -1.09809 3.12591 1.10681 -0.98709 -1.03476 -3.05386 1.13543 1.00857 -1.01054 -3.10443 1.01350 3.10620 -1.10427 -1.04748 1.04523 3.11794 -3.12404 -1.03133 1.04138 1.01016 3.11451 -1.12929 -3.08863 -0.98428 1.05511 -1.06920 1.03515 3.07454 -1.02052 -3.12235 1.11190 1.08168 -1.02015 -3.06909 3.09971 0.99789 -1.05106 0.22858 -2.93813 2.40610 -0.76062 -1.90195 1.21452 0.26038 -2.83393 -2.96735 0.22152 -3.10136 -0.01152 0.13215 -3.06120 0.01187 -3.10412 3.10370 -0.01230 -0.73448 1.35077 -2.88887 2.45512 -1.74282 0.30072 -3.12629 0.06284 0.06378 -3.03028 0.88994 -1.18918 3.01780 -1.20025 3.00381 0.92761 3.04327 0.96414 -1.11206 2.61395 -0.57536 -1.56642 1.52746 0.45361 -2.73570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.009309 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.799444e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 18 12 43 19 4 5 9 20 6 10 11 7 12 13 8 21 22 8 23 24 25 26 15 27 28 14 16 29 30 31 32 33 34 35 36 15 17 37 19 38 18 39 40 19 41 42 1.4753 0.9896 1.2715 1.5814 1.5823 1.5555 1.1124 1.5545 1.5411 1.5649 1.5594 1.5596 1.554 1.5424 1.1065 1.1101 1.5416 1.1098 1.1085 1.1071 1.1074 1.5107 1.1063 1.1118 1.4788 1.3819 1.1054 1.1066 1.1031 1.1024 1.1067 1.1067 1.1041 1.105 1.3679 1.5223 1.0998 1.476 1.0948 1.5458 1.1101 1.1052 1.5309 1.1098 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 12 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 3 3 3 15 15 27 4 4 14 4 4 4 29 29 30 1 1 1 5 5 32 5 5 5 34 34 35 10 10 15 9 9 14 10 10 19 14 14 14 18 18 39 17 17 17 19 19 41 2 2 16 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 43 5 9 20 9 20 20 6 10 11 10 11 11 7 12 13 12 13 13 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 15 27 28 27 28 28 14 16 16 29 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 15 17 17 14 37 37 19 38 38 18 39 40 39 40 40 19 41 42 41 42 42 16 18 18 108.9451 115.851 110.3627 104.7398 113.8723 103.9006 107.0843 109.3626 110.8253 108.812 113.8078 107.2739 106.5595 108.8521 112.364 109.707 110.2656 107.2747 108.2481 113.8159 110.2155 107.2813 111.1474 108.2012 105.7631 113.7067 108.2608 109.3606 108.4184 111.1487 105.5806 109.6574 109.5594 110.3447 109.7978 111.0091 106.4173 114.4345 110.5868 109.3927 109.4567 107.9956 104.4695 116.8845 123.2816 119.6376 110.0177 110.0206 112.3635 108.1179 107.7325 108.4658 112.8267 104.0211 110.0448 110.1161 111.3355 108.162 110.881 109.5904 112.6174 108.6264 108.1533 106.8168 120.7515 117.0085 122.1815 124.3476 116.811 118.8261 123.5714 121.6716 114.6964 111.75 108.7573 110.4085 108.2774 110.5133 106.976 111.3835 109.893 111.9348 107.5943 108.6866 107.1643 121.3706 121.729 116.8428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 5 5 5 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 10 10 10 11 11 11 3 3 6 6 11 11 3 3 3 6 6 6 10 10 10 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 27 27 28 28 4 4 16 16 4 4 14 14 10 10 17 17 10 10 10 15 15 15 10 10 38 38 14 14 14 39 39 39 40 40 40 17 17 41 41 42 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 18 19 19 19 19 19 5 32 33 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 15 27 28 15 27 28 15 27 28 8 21 22 8 21 22 8 21 22 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 14 37 14 37 14 37 15 17 15 17 19 38 19 38 9 37 9 37 18 39 40 18 39 40 2 18 2 18 19 41 42 19 41 42 19 41 42 2 16 2 16 2 75.6784 -164.9997 -49.335 48.9229 -77.3369 165.8091 -179.8148 53.9254 -62.9286 -64.8747 168.8655 52.0115 -49.2226 73.2066 -166.3268 -178.8101 -56.3809 64.0858 65.0553 -172.5155 -52.0489 -39.8401 -163.9983 81.4708 92.4486 -31.7095 -146.2405 -153.2927 82.5492 -31.9817 -52.5826 -178.2281 67.0798 71.9542 -53.6914 -168.3834 -170.4367 63.9178 -50.7743 -42.3291 142.7911 -166.0768 19.0434 75.9023 -98.9776 -173.7111 -54.6983 66.2619 -55.4992 63.5136 -175.5263 66.7426 -174.2447 -53.2845 53.4754 -67.0726 178.3619 -70.2119 169.2402 54.6747 172.1176 51.5696 -62.9958 179.3259 63.5974 -56.3657 -59.0477 -174.7763 65.2607 58.0205 -57.7081 -177.6711 58.0349 177.9437 -63.3092 -60.0535 59.8553 178.6025 -179.0318 -59.123 59.6242 57.8918 178.4625 -64.6889 -176.9577 -56.387 60.4616 -61.2483 59.3224 176.171 -58.4437 -178.8697 63.7416 62.0156 -58.4104 -175.7991 177.6333 57.2073 -60.1814 13.0765 -168.3669 137.8348 -43.6086 -109.0 69.5565 14.9222 -162.3569 -170.0019 12.7189 -177.67 -0.654 7.5845 -175.3995 0.6954 -177.8342 177.8311 -0.6984 -42.1089 77.3684 -165.5441 140.6538 -99.8688 17.2187 -179.1663 3.5476 3.6289 -173.6573 50.9819 -68.1559 172.8937 -68.7782 172.084 53.1335 174.3577 55.2199 -63.7305 149.8058 -32.9185 -89.6953 87.5804 26.0313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308397 0.000000 3.851381 6.032217 0.000000 4.571946 4.887842 1.561626 0.000000 2.469889 6.260988 1.561553 2.632485 0.000000 4.783447 5.091241 2.538085 1.548165 2.996340 0.000000 2.960845 6.368349 2.547018 3.009685 1.548453 2.515065 0.000000 3.747105 5.251574 2.961553 2.564052 2.557205 1.529436 1.529053 0.000000 4.348606 6.395681 1.543030 2.556347 2.575051 3.913239 3.931075 4.397905 0.000000 4.466075 3.579464 2.547806 1.528115 3.266129 2.567257 3.818872 3.190779 2.954586 0.000000 6.055129 5.541394 2.541167 1.546911 3.958574 2.494199 4.353541 3.882497 3.042998 2.455949 0.000000 1.437077 5.523433 2.579646 3.256477 1.549929 3.768698 2.529476 3.120222 3.040880 3.142048 4.694728 0.000000 2.878265 7.737816 2.528841 3.949950 1.541762 4.340911 2.501096 3.880962 3.049783 4.676523 5.033805 2.502905 0.000000 4.602058 4.120918 2.912491 2.552861 3.664584 3.901035 4.674983 4.414386 2.501528 1.481363 3.153062 3.252745 4.794420 0.000000 4.530784 5.448782 2.555776 2.891861 3.386091 4.369646 4.700962 4.849394 1.493963 2.470721 3.374768 3.187207 4.138658 1.343039 0.000000 4.912920 2.360494 3.733612 2.529448 4.164277 2.915216 4.356317 3.340370 4.284137 1.345326 3.359618 3.816409 5.669032 2.457361 3.673401 0.000000 5.488728 3.593160 4.415284 3.903250 5.034353 5.109370 5.982537 5.566419 3.890827 2.542149 4.330405 4.315925 6.152762 1.507176 2.487677 2.865421 0.000000 5.376062 2.384520 5.117570 4.431444 5.409323 5.273842 6.084731 5.459442 4.948318 2.908500 5.127847 4.445412 6.670370 2.519231 3.684985 2.546032 1.528801 0.000000 5.466195 1.213518 4.949785 3.909467 5.254360 4.379311 5.564977 4.613112 5.207840 2.485766 4.628475 4.529226 6.698056 2.914149 4.236990 1.477873 2.521376 1.517186 0.000000 4.609477 6.959552 1.121873 2.158780 2.150104 2.768679 2.771682 3.331430 2.158007 3.474483 2.659825 3.502362 2.641036 3.914320 3.445602 4.611452 5.418756 6.180307 5.922255 0.000000 5.556290 4.561320 3.506788 2.190266 4.017254 1.107908 3.478008 2.173299 4.734487 2.767415 2.763542 4.563696 5.419876 4.223255 4.946377 2.660034 5.198303 5.191687 4.056772 3.782539 0.000000 5.445666 6.138824 2.831159 2.177803 3.391982 1.108068 2.780863 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13229 0.85950 0.94307 0.89778 1.26953 1.05051 1.14029 0.46837 0.24773 0.41918 1.13244 0.85922 0.97341 0.84101 1.13785 1.11046 1.15717 0.30234 0.28032 0.38973 1.17434 0.81393 0.71362 0.65861 0.87544 0.85560 0.87931 0.09652 0.00039 0.08958 1.17431 0.81383 0.71762 0.56036 0.85738 0.87817 0.86051 0.02639 -0.03156 -0.07824 1.17435 0.81390 0.72354 0.49790 0.86317 0.85883 0.85922 -0.05099 -0.01606 -0.03795 1.17427 0.81412 0.71975 0.66516 0.91308 0.86836 0.88656 0.20582 0.10180 0.15234 1.17428 0.81410 0.71964 0.65645 0.88932 0.87503 0.90008 0.14387 0.10648 0.22144 1.17424 0.81419 0.71861 0.64288 0.88946 0.89782 0.88917 0.11965 0.16581 0.12308 1.17421 0.81411 0.71885 0.67822 0.88977 0.89202 0.91061 0.13849 0.14685 0.18458 1.17444 0.81355 0.75915 0.42680 0.87708 0.90511 0.79195 -0.03168 -0.06927 -0.00941 1.17422 0.81416 0.72372 0.72596 0.92767 0.91681 0.87809 0.24414 0.22127 0.17155 1.17438 0.81404 0.74002 0.65347 0.88642 0.89763 0.81517 0.10220 0.22175 0.11614 1.17420 0.81420 0.72260 0.71667 0.88112 0.91488 0.93006 0.17000 0.22029 0.22993 1.17433 0.81377 0.75187 0.37552 0.90989 0.88764 0.81446 -0.11487 -0.05396 0.07752 1.17438 0.81392 0.74585 0.58802 0.90078 0.90564 0.80318 0.12918 0.16866 0.21434 1.17430 0.81385 0.74251 0.62321 0.87683 0.93259 0.84323 0.09324 0.19980 0.26167 1.17422 0.81418 0.71903 0.68299 0.88364 0.89113 0.91496 0.15009 0.15463 0.22648 1.17423 0.81414 0.72372 0.65167 0.93119 0.86512 0.89744 0.24010 0.06251 0.16834 1.17455 0.81379 0.79201 0.32287 0.84814 0.83819 0.81525 0.09635 0.05448 0.11910 0.51191 0.28280 0.51599 0.27768 0.51392 0.27842 0.51407 0.27002 0.51815 0.30103 0.51442 0.28235 0.51591 0.24930 0.51028 0.27432 0.50897 0.25575 0.51378 0.25432 0.51601 0.26125 0.51643 0.24109 0.51792 0.24746 0.52091 0.25721 0.51649 0.27046 0.50896 0.24404 0.51771 0.27421 0.51973 0.24247 0.51542 0.21490 0.50918 0.25961 0.51280 0.26077 0.50652 0.25417 0.50807 0.24505 0.49508 0.17753 3.2874 2.7197 2.0885 4.7503 -127.8388 -113.1615 -120.6418 -13.8008 6.2357 -2.0224 -7.2915 7.3858 -0.0944 -13.8008 6.2357 -2.0224 39.4292 2.7651 36.7262 25.4469 42.5545 5.7271 -26.7339 -0.7022 -8.6375 7.9810 -3474.3876 -1373.0413 -1458.0347 -238.3310 30.2495 -74.6685 12.7360 76.8879 -3.6994 -848.3223 -762.0297 -429.3067 2.5309 -21.9968 -1.9086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424777 0.000000 3.929914 6.118531 0.000000 4.671991 4.970823 1.581386 0.000000 2.528678 6.366860 1.582317 2.680790 0.000000 4.853405 5.157807 2.558776 1.554507 3.033137 0.000000 3.013772 6.449276 2.555369 3.027275 1.559365 2.520972 0.000000 3.801220 5.319702 2.992888 2.594565 2.596396 1.542382 1.541626 0.000000 4.486861 6.504476 1.555529 2.575335 2.629753 3.938820 3.971592 4.452601 0.000000 4.600843 3.664057 2.570733 1.541110 3.339350 2.593382 3.874087 3.253181 2.976494 0.000000 6.170028 5.679821 2.558427 1.564861 4.002194 2.511962 4.363424 3.919492 3.042563 2.489677 0.000000 1.475282 5.662766 2.610404 3.336074 1.559646 3.833601 2.559085 3.182753 3.114700 3.260887 4.785557 0.000000 2.959470 7.868836 2.564593 4.003606 1.554036 4.372345 2.507163 3.913728 3.135256 4.765648 5.069964 2.522980 0.000000 4.792082 4.203617 2.953994 2.573542 3.768348 3.931232 4.756736 4.491404 2.546564 1.478836 3.174788 3.408645 4.932108 0.000000 4.732514 5.554200 2.577965 2.900852 3.480258 4.393752 4.776080 4.924069 1.510677 2.475206 3.361415 3.329611 4.273629 1.367866 0.000000 5.084173 2.397711 3.798402 2.573280 4.283650 2.969505 4.460561 3.439750 4.346583 1.381851 3.415030 3.983491 5.804698 2.473371 3.714032 0.000000 5.715551 3.683333 4.472202 3.937240 5.160023 5.151943 6.089793 5.662989 3.951491 2.559106 4.364131 4.502889 6.319599 1.522299 2.531114 2.871660 0.000000 5.572666 2.451026 5.174527 4.477047 5.527124 5.330649 6.196929 5.562172 5.009508 2.940229 5.191024 4.615437 6.825746 2.539814 3.734321 2.561766 1.545751 0.000000 5.611524 1.271472 4.999679 3.950005 5.349887 4.425160 5.649189 4.690670 5.265754 2.518667 4.702224 4.670609 6.820035 2.934574 4.282834 1.475975 2.541361 1.530877 0.000000 4.662897 7.027709 1.112420 2.152540 2.141714 2.762587 2.745598 3.329805 2.161911 3.477410 2.646158 3.507572 2.645240 3.938374 3.452743 4.652628 5.457144 6.220834 5.953761 0.000000 5.649270 4.654219 3.529603 2.197623 4.066527 1.106490 3.495316 2.198786 4.761414 2.807244 2.777413 4.658555 5.459431 4.257462 4.972762 2.723443 5.245810 5.266003 4.125914 3.770412 0.000000 5.480217 6.217809 2.814059 2.161960 3.382696 1.110098 2.746641 2.163536 4.228481 3.510182 2.621208 4.510068 4.439273 4.725853 4.967376 4.018925 6.033092 6.358284 5.489600 2.556126 1.767487 0.000000 3.954815 7.323341 2.823491 3.385177 2.178945 2.756204 1.109798 2.165500 4.270684 4.543139 4.431207 3.502934 2.641749 5.437921 5.317438 5.219028 6.855851 7.102970 6.517160 2.551776 3.755339 2.514274 0.000000 2.610831 6.892831 3.522975 4.060904 2.192367 3.497560 1.108502 2.199657 4.803819 4.707903 5.453105 2.747964 2.755099 5.519007 5.542665 5.151088 6.756774 6.700376 6.186670 3.749860 4.362830 3.752473 1.766716 0.000000 4.528685 5.843156 3.999665 3.540060 3.545003 2.178958 2.181361 1.107072 5.504487 4.231233 4.683243 4.156933 4.683191 5.543291 6.019340 4.205736 6.653803 6.435835 5.410402 4.152889 2.511489 2.486821 2.486968 2.520646 0.000000 3.431458 4.463511 3.404444 2.892500 2.895441 2.189297 2.197078 1.107427 4.659522 2.987484 4.335508 2.897785 4.325165 4.177917 4.814697 2.878214 5.141971 4.792532 3.908216 4.022002 2.549426 3.089833 3.096710 2.558061 1.773420 0.000000 4.239745 7.274048 2.203140 3.527961 2.701529 4.741982 4.199777 4.990385 1.106312 3.892162 4.108328 3.079712 2.681339 3.337289 2.149293 5.215153 4.622500 5.629810 6.035120 2.660200 5.655897 4.982766 4.483489 4.852911 6.025113 5.184869 0.000000 5.554787 7.165870 2.191887 2.993681 3.506613 4.357784 4.700957 5.132459 1.111835 3.592535 2.879905 4.198820 3.832557 3.172819 2.134512 4.966444 4.483731 5.708671 5.936234 2.325518 5.117471 4.437756 4.786082 5.615600 6.119710 5.475308 1.753508 0.000000 6.852192 5.317046 3.525360 2.203374 4.838109 2.705340 4.973840 4.207668 4.073286 2.779452 1.105371 5.509316 6.027394 3.654840 4.151764 3.279026 4.578942 5.232097 4.517442 3.644255 2.508678 2.875819 5.069695 6.036257 4.818205 4.545285 5.158288 3.938013 0.000000 6.550940 6.703053 2.746521 2.204320 4.163151 2.773682 4.400366 4.157880 3.352929 3.463780 1.106589 5.237774 4.991229 4.127770 4.059889 4.403617 5.402429 6.257764 5.752492 2.361517 3.181905 2.416280 4.188940 5.507848 4.797688 4.808894 4.292854 2.979365 1.790849 0.000000 6.492369 5.894130 2.876566 2.231433 4.417192 3.499621 5.088455 4.793432 2.753821 2.701081 1.103129 5.037437 5.361966 2.844684 2.837993 3.758799 3.916657 5.013924 4.823259 3.077314 3.775020 3.678193 5.218016 6.151327 5.652567 5.085564 3.827601 2.381922 1.783679 1.792966 0.000000 2.044467 6.032502 2.884714 3.787183 2.197836 4.612761 3.517448 4.191266 2.798153 3.554236 5.056740 1.102414 2.738618 3.221521 2.843422 4.430170 4.215920 4.544467 4.943796 3.811168 5.431702 5.255753 4.337975 3.744723 5.208704 3.912227 2.526054 3.894864 5.864387 5.542864 5.071766 0.000000 2.126132 4.561837 2.847586 3.013877 2.216579 3.475360 2.863995 2.909275 3.410065 2.545657 4.504784 1.106689 3.504043 2.879240 3.248630 3.007438 3.810334 3.689447 3.607439 3.860210 4.090915 4.360963 3.898672 3.157546 3.898123 2.318769 3.674615 4.467874 5.049282 5.141783 4.790939 1.789037 0.000000 3.976039 8.523967 2.796059 4.205916 2.205849 4.436527 2.750410 4.155166 3.484644 5.252800 5.037849 3.502023 1.106685 5.535004 4.834073 6.328911 7.000704 7.598825 7.482698 2.408626 5.542176 4.223676 2.413030 3.124051 4.790664 4.803179 3.132779 3.902706 6.005910 4.718445 5.399826 3.769783 4.378754 0.000000 2.579561 8.264779 3.526887 4.835466 2.187398 4.995408 2.728140 4.214576 4.144753 5.481911 6.030996 2.741402 1.104113 5.693547 5.134914 6.370880 6.993629 7.319161 7.299472 3.658963 6.051062 5.107921 2.946891 2.510427 4.843343 4.529659 3.625099 4.910099 6.929588 5.978679 6.381012 3.056479 3.775799 1.795652 0.000000 3.315886 8.164761 2.864874 4.405555 2.226417 5.086185 3.501168 4.790689 2.841836 4.994851 5.338698 2.791843 1.105026 4.829535 3.930197 6.144160 6.143202 6.805252 7.036063 3.047809 6.148925 5.206452 3.690841 3.771886 5.655050 5.085892 2.046155 3.507786 6.365736 5.317500 5.405926 2.548188 3.809245 1.791050 1.773729 0.000000 5.334581 6.171383 3.565942 3.990903 4.358956 5.493033 5.753697 5.989158 2.233966 3.469344 4.293957 4.053053 4.921650 2.128711 1.099831 4.597152 2.728380 4.060390 4.917003 4.357682 6.051968 6.043777 6.290836 6.450149 7.090457 5.829896 2.492134 2.623032 5.057961 4.953127 3.587490 3.319725 4.050789 5.514066 5.742130 4.359116 0.000000 5.447916 2.597724 4.193062 2.825003 4.587037 2.630299 4.386146 3.083329 5.031635 2.167224 3.619908 4.481882 6.136322 3.483290 4.632553 1.094832 3.952211 3.527709 2.174275 4.885932 2.060526 3.651782 5.063635 5.052752 3.605802 2.590842 5.915465 5.599026 3.278684 4.476660 4.217930 5.122186 3.536312 6.554780 6.644623 6.640941 5.584798 0.000000 6.711976 3.829903 4.983015 4.229318 5.897975 5.435368 6.746295 6.185774 4.457653 2.956650 4.281165 5.435461 7.082035 2.153232 3.108501 3.151749 1.110062 2.167451 2.840399 5.852426 5.372752 6.246893 7.419176 7.509599 7.123975 5.748388 5.255457 4.757386 4.306158 5.341793 3.730723 5.200673 4.726510 7.651707 7.838361 6.925231 3.269663 4.127396 0.000000 5.945721 4.572665 4.981236 4.740105 5.591235 6.046408 6.702475 6.472616 4.166270 3.479170 5.150799 4.813328 6.558364 2.170772 2.659330 3.922825 1.105204 2.192745 3.499496 5.966899 6.248721 6.886037 7.474412 7.306919 7.506043 5.950961 4.629157 4.684611 5.490370 6.121562 4.560441 4.283241 4.286822 7.298642 7.206794 6.204456 2.405816 5.014048 1.780483 0.000000 4.817129 2.950028 5.176514 4.738567 5.223414 5.525523 5.932014 5.466087 5.037053 3.289389 5.703290 4.065700 6.435847 2.859661 3.848932 3.025036 2.188228 1.109773 2.145290 6.274671 5.608799 6.573405 6.922177 6.276613 6.349532 4.606544 5.473241 5.889816 5.887110 6.705737 5.585246 3.957124 3.187198 7.316908 6.791889 6.397481 4.137707 3.941376 3.088484 2.503451 0.000000 6.549469 2.597971 6.251053 5.503205 6.627443 6.330204 7.282041 6.588768 6.002605 3.963890 6.082739 5.670739 7.907232 3.504553 4.644515 3.444456 2.209596 1.103767 2.155142 7.284524 6.159216 7.357661 8.192974 7.760117 7.412131 5.781759 6.609669 6.637397 6.017017 7.173386 5.835352 5.546783 4.747734 8.691251 8.384760 7.845426 4.807349 4.305087 2.486552 2.585020 1.781259 0.000000 0.989634 6.224979 4.260111 4.766957 2.836321 4.641780 2.789469 3.372046 5.075448 4.731690 6.316298 2.025793 3.462659 5.187171 5.324815 5.000050 6.088453 5.761457 5.560299 4.937597 5.348207 5.288445 3.776460 2.177598 3.921725 2.931422 4.975826 6.119127 6.885140 6.689438 6.780709 2.865819 2.328798 4.344359 3.016448 4.043517 6.035556 5.178388 7.038809 6.456027 5.038224 6.725434 0.000000 0.5411469 0.3025117 0.2967345 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= 234 234 234 235 235 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12399 LenP2D= 40909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -811.109476525777 -811.194244462241 -0.084767936464 -811.456375810362 -0.262131348121 -811.472622069164 -0.016246258802 -811.530474523573 -0.057852454409 -811.533012396747 -0.002537873174 -811.533229621007 -0.000217224260 -811.533321718222 -0.000092097215 -811.533327971479 -0.000006253258 -811.534002265960 -0.000674294481 -811.534004734052 -0.000002468092 -811.534003987778 0.000000746273 -811.534005189303 -0.000001201525 -811.534005244099 -0.000000054796 -811.534005249636 -0.000000005537 -811.534005250290 -0.000000000653 -811.534005250293 -0.000000000004 -811.534005250348 -0.000000000054 -811.534005250331 0.000000000016 -811.534005250 19 8.081719531941e+02 -5.072178721415e+03 1.860636895398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29337431e+00 1.07001877e+00 8.21674005e-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 8 8 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 0.008830775 -0.005544422 -0.022491163 -0.053055989 -0.063320879 0.007273493 0.005438452 0.002432568 0.005323585 0.001438710 -0.004222597 0.007111693 0.003291989 0.003368299 0.000804904 -0.004226297 -0.002547620 0.002930150 0.001109133 -0.001131916 -0.001084986 -0.000589848 -0.010325855 -0.000646018 0.010703691 0.006178402 0.001983508 0.021605100 0.024145388 -0.003869566 -0.002901713 0.005348139 0.001404403 -0.004654122 0.004344088 -0.000681388 0.000826758 0.000110474 -0.006838601 -0.016299005 -0.012930687 0.001561294 0.015884246 0.012170941 0.000634800 -0.021349775 -0.020152764 0.000631748 -0.005356314 0.010050620 -0.002933131 -0.007188653 0.003821838 -0.010026348 0.044104190 0.051311409 -0.005743932 -0.003990785 -0.002048638 -0.003274292 0.000727869 0.001056096 0.001029135 0.001357611 0.001733825 -0.000563218 0.000197601 0.001045953 0.000960458 0.002673336 -0.001339295 0.000581394 0.000409765 -0.000054269 0.000450457 0.000372951 -0.000043169 0.000837898 -0.004817426 0.000856207 0.004127013 0.000282402 0.000800265 -0.001115975 -0.004049384 -0.003995437 0.002033910 0.007727882 -0.000376169 0.003382341 -0.002161418 0.005006451 -0.001283004 -0.001590294 -0.000253408 0.005833455 -0.002714141 0.003886128 0.002932339 0.004454812 -0.000319255 0.007888741 0.000892069 -0.002127647 -0.002259278 0.001538734 0.003693227 -0.002226213 -0.005900716 0.003321051 -0.002922975 0.000422326 -0.001133929 0.001462210 -0.000558658 -0.002783913 -0.000633037 0.002032346 -0.000145435 0.001795016 0.002471875 0.000336801 0.001576705 0.001520894 -0.002602860 0.002696973 0.001089022 -0.007618008 0.001345500 0.063320879 0.011251601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.546740118152 -811.546796065540 -0.000055947389 -811.546793281121 0.000002784419 -811.546798358012 -0.000005076890 -811.547473743915 -0.000675385903 -811.547475516840 -0.000001772924 -811.547473572675 0.000001944165 -811.547475903968 -0.000002331293 -811.547475967575 -0.000000063607 -811.547475972153 -0.000000004578 -811.547475973002 -0.000000000849 -811.547475973110 -0.000000000108 -811.547475973157 -0.000000000046 -811.547475973 13 8.073097646874e+02 -5.027275151991e+03 1.838734658009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.756793 -18.739415 -9.976029 -9.936192 -9.935143 -9.929931 -9.921313 -9.916961 -9.916783 -9.916398 -9.910812 -9.910191 -9.904722 -9.902398 -9.899371 -9.897167 -9.897025 -9.894254 -9.881047 -0.930799 -0.922150 -0.802074 -0.762017 -0.729027 -0.722513 -0.689697 -0.677316 -0.654957 -0.616531 -0.611215 -0.609133 -0.575665 -0.561279 -0.543847 -0.514350 -0.501262 -0.474246 -0.450492 -0.443261 -0.432243 -0.426634 -0.421120 -0.414025 -0.400455 -0.393620 -0.391023 -0.378349 -0.370663 -0.366928 -0.362882 -0.356114 -0.350023 -0.343775 -0.343631 -0.331843 -0.327610 -0.326828 -0.323338 -0.313029 -0.310118 -0.308037 -0.298030 -0.291858 -0.277192 -0.275075 -0.270929 -0.255712 -0.247961 -0.214792 -0.208753 -0.187675 -0.098990 -0.024688 0.025216 0.035772 0.064053 0.072360 0.089941 0.094660 0.096299 0.102547 0.104372 0.111700 0.113682 0.119896 0.122601 0.127150 0.129326 0.135783 0.138761 0.142782 0.147226 0.149742 0.152897 0.158702 0.164152 0.164683 0.172494 0.176012 0.183166 0.184536 0.193717 0.195848 0.197991 0.201737 0.205517 0.207799 0.213006 0.222880 0.229356 0.233445 0.236481 0.246004 0.254324 0.259248 0.267775 0.274578 0.284312 0.286790 0.306242 0.308074 0.313330 0.321173 0.324408 0.333749 0.341185 0.346764 0.354552 0.356969 0.369607 0.371397 0.374915 0.377504 0.386296 0.394158 0.397059 0.407445 0.414281 0.423754 0.431061 0.442637 0.450582 0.454700 0.459508 0.479294 0.483315 0.490978 0.495721 0.503119 0.517882 0.524155 0.532548 0.539350 0.551369 0.561226 0.568062 0.583064 0.586388 0.601561 0.619947 0.632711 0.650241 0.663110 0.672505 0.687587 0.702858 0.722027 0.751962 0.778727 0.796018 0.811148 0.827985 0.845144 0.861513 0.873391 0.893507 0.895790 0.901579 0.916176 0.934812 0.950999 0.959956 0.969461 0.988193 0.995450 1.000531 1.022133 1.033961 1.050869 1.058677 1.059470 1.079095 1.095846 1.102595 1.109766 1.124466 1.135754 1.155864 1.170436 1.175612 1.190000 1.201039 1.227756 1.240949 1.246928 1.264199 1.266320 1.300109 1.307935 1.327919 1.356708 1.391381 1.395763 1.426199 1.463792 1.502011 1.505188 1.695564 1.712704 22.358899 22.486070 22.527925 22.581276 22.597930 22.615994 22.626913 22.635662 22.652417 22.669389 22.677974 22.688470 22.693540 22.720274 22.736359 22.751435 22.765888 41.511702 41.564714 29.118709 29.117336 15.956334 15.958356 15.953517 15.958662 15.953472 15.954791 15.959520 15.957965 15.956140 15.956828 15.952254 15.955721 15.956768 15.957713 15.956568 15.955663 15.955852 2.616363 2.535529 1.362398 1.406207 1.427245 1.408094 1.510841 1.496212 1.553323 1.432630 1.387250 1.514839 1.405888 1.506404 1.391547 1.326645 1.438511 1.422504 1.092249 1.329967 1.075635 1.110438 1.112951 1.133573 1.096682 1.169110 1.247674 1.288985 1.219488 1.301597 1.289279 1.223057 1.305880 1.428964 1.163230 1.267753 1.315163 1.312307 1.271388 1.435494 1.294285 1.404576 1.357415 1.249741 1.549486 1.399490 1.747458 1.445803 1.525937 2.169083 1.354939 2.331207 1.685354 1.653929 1.382705 1.466851 1.176922 1.157737 1.144851 1.199611 1.192545 1.126165 1.426609 1.377365 1.157838 1.161803 1.225820 1.348934 1.259750 1.158191 1.204883 1.381925 1.189111 1.353604 1.157249 1.040767 1.406575 1.263367 1.410971 1.274539 1.324725 1.366791 1.236039 1.317989 1.306266 1.420873 1.401515 1.443644 1.326771 1.294837 1.405891 1.449671 1.549188 1.535923 1.448240 1.521805 1.636459 1.763972 1.255024 1.393037 1.572359 1.717137 1.766827 1.732525 1.641559 1.849593 1.558838 1.918456 1.760762 1.684027 2.037596 1.564208 1.872832 1.978338 2.053601 2.441865 2.007161 2.051470 2.255602 2.458580 2.003980 1.933539 2.229966 2.397211 1.682402 2.090675 2.080591 2.346061 2.248463 2.033963 2.330431 2.176033 2.158530 2.140600 2.172277 2.291514 2.083954 2.102451 2.378118 2.079574 2.171987 2.396243 2.068431 2.230613 2.239043 2.165861 2.161471 2.138317 2.358633 2.009270 2.476130 2.590259 2.626534 2.428112 2.572896 2.729213 2.865756 2.945505 2.832572 2.970126 2.710202 2.820664 2.842805 3.023694 3.043374 2.992987 2.974558 2.975187 3.016171 2.973966 2.719564 2.906760 2.711221 2.690627 2.652812 2.782842 2.750349 2.809347 2.899365 2.713656 2.669015 2.691982 2.797056 2.853547 2.807620 2.770967 2.781838 2.760839 2.893620 2.812489 2.847723 3.018415 2.912582 3.044387 3.124874 2.998772 3.035549 3.188495 5.104820 4.904818 57.414300 57.418289 57.407766 57.408364 57.406237 57.400110 57.405041 57.399290 57.393247 57.390552 57.394856 57.395528 57.377711 57.396375 57.404199 57.402745 57.389810 105.848206 105.843462 8.073097646874D+02 PT6830.800S 2018-03-15T12:22:32.000+01:00 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 O O 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 -0.428263 -0.183957 -0.157339 0.221234 0.314079 -0.501258 -0.500699 -0.434888 -0.547712 0.362294 -0.797590 -0.421206 -0.773950 0.363831 -0.443956 -0.561227 -0.611357 -0.528455 0.125278 0.205289 0.206327 0.207670 0.215907 0.180815 0.203225 0.234793 0.215405 0.235276 0.231903 0.222737 0.242481 0.234615 0.221883 0.213049 0.246997 0.208080 0.237800 0.269676 0.231209 0.226426 0.239305 0.246882 0.327391 0.00000 -9.92993 -9.92131 -9.91696 -9.91678 -9.91640 -9.91081 -9.91019 -9.90472 -9.90240 -9.89937 -9.89717 -9.89703 -9.89425 -9.88105 -0.93080 -0.92215 -0.80207 -0.76202 -0.72903 -0.72251 -0.68970 -0.67732 -0.65496 -0.61653 -0.61122 -0.60913 -0.57566 -0.56128 -0.54385 -0.51435 -0.50126 -0.47425 -0.45049 -0.44326 -0.43224 -0.42663 -0.42112 -0.41403 -0.40045 -0.39362 -0.39102 -0.37835 -0.37066 -0.36693 -0.36288 -0.35611 -0.35002 -0.34378 -0.34363 -0.33184 -0.32761 -0.32683 -0.32334 -0.31303 -0.31012 -0.30804 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13236 0.85946 0.94640 0.91223 1.28528 0.99565 1.15166 0.50569 0.21738 0.44002 1.13255 0.85914 0.97665 0.86848 1.11683 1.08775 1.15526 0.33158 0.29364 0.40819 1.17437 0.81393 0.71382 0.66718 0.87172 0.84678 0.87625 0.08256 0.00587 0.07726 1.17436 0.81384 0.71653 0.57910 0.84882 0.87379 0.85099 0.04185 -0.02721 -0.06233 1.17440 0.81392 0.72302 0.51430 0.85601 0.85321 0.84969 -0.04233 -0.01469 -0.04741 1.17429 0.81412 0.71987 0.67047 0.91188 0.86416 0.88378 0.19765 0.09865 0.15304 1.17430 0.81412 0.71952 0.66165 0.88206 0.87049 0.90257 0.13475 0.11311 0.23422 1.17426 0.81420 0.71873 0.64729 0.88605 0.89393 0.88598 0.11684 0.15779 0.12950 1.17423 0.81413 0.71907 0.68682 0.88134 0.89066 0.91300 0.14073 0.14691 0.18633 1.17449 0.81359 0.75828 0.46672 0.87165 0.89526 0.78071 -0.04366 -0.06600 0.01364 1.17426 0.81418 0.72285 0.73318 0.92211 0.91130 0.86818 0.23634 0.21856 0.16872 1.17442 0.81407 0.73836 0.66363 0.88395 0.88225 0.81377 0.13367 0.21579 0.11201 1.17425 0.81422 0.72276 0.72126 0.87295 0.91238 0.92161 0.17024 0.22780 0.21844 1.17437 0.81380 0.75120 0.40069 0.90092 0.88435 0.80574 -0.11109 -0.07333 0.10190 1.17443 0.81395 0.74638 0.60701 0.89420 0.90328 0.78417 0.11881 0.16759 0.21798 1.17435 0.81389 0.74377 0.62666 0.86615 0.92260 0.83905 0.09638 0.20283 0.24753 1.17424 0.81419 0.71937 0.68629 0.87551 0.88890 0.91486 0.14211 0.15886 0.22180 1.17425 0.81416 0.72382 0.65681 0.93383 0.85424 0.89427 0.23753 0.06253 0.16470 1.17464 0.81384 0.79048 0.35228 0.82470 0.83190 0.80294 0.09798 0.04146 0.12206 0.51520 0.28731 0.51616 0.27600 0.51321 0.28822 0.51344 0.28423 0.51499 0.27883 0.51398 0.28434 0.51581 0.25772 0.51199 0.26088 0.50893 0.25630 0.51024 0.26235 0.51120 0.27290 0.51299 0.24661 0.51870 0.25127 0.51830 0.25792 0.51128 0.28521 0.50744 0.24665 0.51355 0.28071 0.51562 0.25789 0.51349 0.22224 0.50954 0.26098 0.51346 0.26022 0.50657 0.25647 0.50907 0.24206 0.49096 0.17196 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 O O 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 -0.446136 -0.230077 -0.129754 0.190254 0.319879 -0.487892 -0.506800 -0.424560 -0.553227 0.335318 -0.769687 -0.431923 -0.755900 0.351443 -0.427795 -0.533195 -0.596133 -0.516153 0.147733 0.197484 0.207841 0.198575 0.202332 0.206184 0.201682 0.226471 0.227131 0.234767 0.227409 0.215901 0.240403 0.230029 0.223775 0.203502 0.245908 0.205740 0.226489 0.264272 0.229485 0.226326 0.236963 0.248862 0.337076 0.00000 1.22403796e+00 1.21166607e+00 8.43406426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1112 3.0797 2.1437 4.8744 -130.4663 -113.1715 -120.4695 -14.4102 6.7500 -1.9791 -9.0972 8.1976 0.8996 -14.4102 6.7500 -1.9791 36.1162 5.9467 38.8220 29.8726 51.8096 13.5690 -28.2908 -1.9898 -9.0119 8.6408 -3640.6073 -1410.6636 -1478.9489 -243.7268 40.8515 -86.1198 6.2506 87.0964 -11.4721 -893.9683 -803.9883 -432.5728 -16.0672 -26.1863 3.3814 0 -811.547476 5.525E-9 3.101E-5 -6.7635658,6.0947334,0.6688325,-10.7135999,5.0184335,-1.4713914 C01 [X(C17H24O2)] 1.224038 1.2116661 0.8434064 @ -0.000001247 0.000089219 -0.000010022 -0.000016504 -0.000023946 -0.000012908 0.000016792 -0.000034499 -0.000034708 -0.000014434 -0.000045478 -0.000069445 0.000011580 0.000033888 0.000056055 0.000006613 0.000027945 -0.000000358 0.000018865 0.000026536 -0.000072311 0.000031026 -0.000028058 0.000009547 -0.000046436 -0.000005258 0.000008004 -0.000012199 0.000040762 0.000013746 0.000004421 0.000000873 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0.000006402 -0.000028934 -0.000011557 -0.000014798 0.000007754 -0.000012853 -0.000010013 0.000016250 0.000021139 0.000012528 0.000000857 0.000031616 -0.000013637 0.000004266 0.000004827 0.000045483 -0.000018556 236.1806999999999 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271770 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26814.inp" -scrdir="/scratch/" chk=000271770-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 000271770 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 16 16 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 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 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 (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| 0.000532 0.000142 0.048056 0.013020 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.020632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.6832499448 238 552 238 71 71 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 43 43 43 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 0 236.1806999999999 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424777 0.000000 3.929913 6.118531 0.000000 4.671991 4.970823 1.581386 0.000000 2.528677 6.366860 1.582317 2.680790 0.000000 4.853404 5.157807 2.558775 1.554507 3.033137 0.000000 3.013771 6.449275 2.555369 3.027275 1.559365 2.520972 0.000000 3.801220 5.319702 2.992888 2.594565 2.596396 1.542382 1.541626 0.000000 4.486861 6.504475 1.555530 2.575336 2.629754 3.938820 3.971593 4.452602 0.000000 4.600843 3.664057 2.570733 1.541110 3.339350 2.593382 3.874087 3.253180 2.976494 0.000000 6.170028 5.679821 2.558427 1.564861 4.002194 2.511962 4.363424 3.919492 3.042563 2.489677 0.000000 1.475282 5.662766 2.610404 3.336074 1.559646 3.833601 2.559084 3.182753 3.114700 3.260887 4.785557 0.000000 2.959470 7.868836 2.564593 4.003606 1.554036 4.372344 2.507163 3.913728 3.135257 4.765647 5.069964 2.522979 0.000000 4.792081 4.203616 2.953995 2.573542 3.768348 3.931233 4.756736 4.491404 2.546564 1.478836 3.174789 3.408645 4.932109 0.000000 4.732513 5.554200 2.577965 2.900853 3.480258 4.393753 4.776080 4.924070 1.510677 2.475206 3.361415 3.329611 4.273630 1.367867 0.000000 5.084173 2.397711 3.798402 2.573280 4.283649 2.969506 4.460561 3.439750 4.346583 1.381850 3.415031 3.983491 5.804697 2.473371 3.714031 0.000000 5.715551 3.683333 4.472202 3.937240 5.160023 5.151943 6.089792 5.662990 3.951490 2.559106 4.364131 4.502890 6.319598 1.522298 2.531113 2.871660 0.000000 5.572666 2.451026 5.174527 4.477048 5.527124 5.330649 6.196929 5.562172 5.009509 2.940230 5.191025 4.615438 6.825747 2.539814 3.734321 2.561765 1.545751 0.000000 5.611524 1.271472 4.999679 3.950005 5.349887 4.425160 5.649189 4.690670 5.265754 2.518667 4.702224 4.670609 6.820034 2.934573 4.282834 1.475974 2.541361 1.530877 0.000000 4.662897 7.027709 1.112420 2.152541 2.141714 2.762587 2.745599 3.329805 2.161911 3.477410 2.646158 3.507571 2.645240 3.938374 3.452743 4.652629 5.457144 6.220835 5.953761 0.000000 5.649270 4.654219 3.529603 2.197623 4.066527 1.106491 3.495316 2.198786 4.761415 2.807244 2.777414 4.658555 5.459431 4.257463 4.972762 2.723444 5.245810 5.266003 4.125914 3.770412 0.000000 5.480216 6.217809 2.814059 2.161960 3.382696 1.110098 2.746641 2.163536 4.228481 3.510182 2.621208 4.510068 4.439273 4.725853 4.967376 4.018926 6.033092 6.358284 5.489600 2.556126 1.767487 0.000000 3.954815 7.323342 2.823491 3.385177 2.178945 2.756204 1.109799 2.165500 4.270684 4.543139 4.431208 3.502934 2.641749 5.437922 5.317439 5.219029 6.855852 7.102971 6.517161 2.551777 3.755340 2.514274 0.000000 2.610831 6.892832 3.522975 4.060904 2.192367 3.497561 1.108502 2.199658 4.803820 4.707903 5.453106 2.747965 2.755098 5.519008 5.542665 5.151088 6.756775 6.700376 6.186671 3.749861 4.362831 3.752473 1.766716 0.000000 4.528685 5.843156 3.999665 3.540060 3.545003 2.178959 2.181362 1.107072 5.504488 4.231232 4.683243 4.156933 4.683191 5.543292 6.019341 4.205736 6.653803 6.435835 5.410402 4.152890 2.511489 2.486821 2.486969 2.520646 0.000000 3.431458 4.463510 3.404444 2.892500 2.895441 2.189298 2.197078 1.107428 4.659522 2.987484 4.335508 2.897785 4.325165 4.177916 4.814697 2.878214 5.141971 4.792532 3.908216 4.022002 2.549426 3.089833 3.096711 2.558062 1.773420 0.000000 4.239744 7.274048 2.203141 3.527961 2.701530 4.741982 4.199778 4.990386 1.106312 3.892162 4.108328 3.079712 2.681339 3.337289 2.149293 5.215153 4.622499 5.629811 6.035120 2.660200 5.655898 4.982767 4.483490 4.852912 6.025114 5.184869 0.000000 5.554787 7.165870 2.191888 2.993682 3.506613 4.357783 4.700957 5.132459 1.111835 3.592535 2.879905 4.198820 3.832558 3.172820 2.134513 4.966444 4.483731 5.708671 5.936234 2.325517 5.117472 4.437755 4.786082 5.615600 6.119711 5.475308 1.753508 0.000000 6.852192 5.317047 3.525361 2.203374 4.838110 2.705340 4.973840 4.207669 4.073286 2.779453 1.105371 5.509316 6.027394 3.654840 4.151765 3.279027 4.578942 5.232097 4.517442 3.644255 2.508678 2.875819 5.069695 6.036257 4.818206 4.545286 5.158289 3.938013 0.000000 6.550939 6.703053 2.746520 2.204319 4.163150 2.773682 4.400366 4.157880 3.352928 3.463779 1.106589 5.237773 4.991229 4.127771 4.059889 4.403617 5.402429 6.257764 5.752491 2.361517 3.181905 2.416280 4.188940 5.507849 4.797688 4.808894 4.292854 2.979364 1.790849 0.000000 6.492369 5.894130 2.876566 2.231432 4.417192 3.499620 5.088455 4.793432 2.753820 2.701081 1.103129 5.037437 5.361966 2.844685 2.837994 3.758799 3.916656 5.013924 4.823258 3.077313 3.775020 3.678193 5.218016 6.151327 5.652567 5.085564 3.827601 2.381922 1.783679 1.792966 0.000000 2.044467 6.032502 2.884714 3.787184 2.197837 4.612761 3.517449 4.191266 2.798154 3.554237 5.056741 1.102415 2.738619 3.221521 2.843422 4.430170 4.215920 4.544468 4.943795 3.811168 5.431703 5.255754 4.337976 3.744724 5.208705 3.912227 2.526054 3.894864 5.864388 5.542864 5.071766 0.000000 2.126131 4.561837 2.847586 3.013878 2.216579 3.475360 2.863994 2.909276 3.410065 2.545657 4.504785 1.106689 3.504043 2.879240 3.248630 3.007437 3.810334 3.689448 3.607439 3.860210 4.090916 4.360964 3.898672 3.157546 3.898123 2.318769 3.674615 4.467874 5.049282 5.141782 4.790939 1.789037 0.000000 3.976038 8.523967 2.796059 4.205916 2.205849 4.436527 2.750411 4.155167 3.484645 5.252799 5.037850 3.502022 1.106685 5.535005 4.834073 6.328912 7.000703 7.598825 7.482698 2.408626 5.542177 4.223676 2.413030 3.124051 4.790664 4.803180 3.132780 3.902706 6.005910 4.718445 5.399826 3.769783 4.378753 0.000000 2.579560 8.264778 3.526886 4.835466 2.187398 4.995408 2.728140 4.214576 4.144753 5.481911 6.030996 2.741401 1.104113 5.693547 5.134914 6.370879 6.993628 7.319161 7.299472 3.658963 6.051061 5.107920 2.946891 2.510427 4.843343 4.529659 3.625100 4.910099 6.929588 5.978678 6.381011 3.056479 3.775798 1.795651 0.000000 3.315886 8.164760 2.864874 4.405555 2.226418 5.086185 3.501168 4.790689 2.841836 4.994851 5.338698 2.791843 1.105026 4.829535 3.930197 6.144160 6.143202 6.805252 7.036063 3.047809 6.148926 5.206451 3.690841 3.771886 5.655051 5.085892 2.046155 3.507786 6.365736 5.317499 5.405926 2.548188 3.809245 1.791050 1.773729 0.000000 5.334581 6.171383 3.565943 3.990903 4.358956 5.493033 5.753696 5.989158 2.233965 3.469344 4.293957 4.053053 4.921650 2.128711 1.099831 4.597151 2.728379 4.060390 4.917002 4.357682 6.051969 6.043777 6.290836 6.450149 7.090457 5.829895 2.492133 2.623032 5.057961 4.953126 3.587490 3.319725 4.050789 5.514066 5.742129 4.359116 0.000000 5.447916 2.597725 4.193062 2.825003 4.587037 2.630299 4.386145 3.083329 5.031635 2.167223 3.619908 4.481882 6.136322 3.483290 4.632553 1.094833 3.952211 3.527710 2.174275 4.885932 2.060526 3.651782 5.063635 5.052752 3.605802 2.590841 5.915465 5.599026 3.278685 4.476660 4.217929 5.122186 3.536312 6.554780 6.644622 6.640941 5.584798 0.000000 6.711975 3.829903 4.983015 4.229318 5.897975 5.435367 6.746294 6.185774 4.457653 2.956650 4.281165 5.435461 7.082035 2.153232 3.108501 3.151748 1.110062 2.167451 2.840398 5.852426 5.372752 6.246893 7.419176 7.509599 7.123975 5.748387 5.255457 4.757386 4.306158 5.341793 3.730723 5.200673 4.726510 7.651707 7.838360 6.925231 3.269663 4.127396 0.000000 5.945721 4.572665 4.981236 4.740105 5.591235 6.046408 6.702475 6.472616 4.166270 3.479171 5.150799 4.813328 6.558364 2.170771 2.659330 3.922825 1.105204 2.192746 3.499496 5.966899 6.248721 6.886037 7.474413 7.306919 7.506044 5.950960 4.629157 4.684611 5.490371 6.121562 4.560442 4.283241 4.286822 7.298642 7.206794 6.204456 2.405817 5.014048 1.780483 0.000000 4.817129 2.950028 5.176515 4.738567 5.223414 5.525524 5.932013 5.466087 5.037053 3.289390 5.703290 4.065700 6.435847 2.859661 3.848932 3.025035 2.188229 1.109773 2.145290 6.274672 5.608799 6.573406 6.922178 6.276614 6.349533 4.606543 5.473241 5.889816 5.887110 6.705737 5.585246 3.957124 3.187199 7.316908 6.791889 6.397481 4.137708 3.941376 3.088484 2.503451 0.000000 6.549469 2.597971 6.251053 5.503206 6.627443 6.330205 7.282040 6.588768 6.002605 3.963890 6.082739 5.670739 7.907232 3.504553 4.644515 3.444455 2.209597 1.103766 2.155142 7.284524 6.159217 7.357661 8.192974 7.760118 7.412131 5.781758 6.609669 6.637397 6.017018 7.173386 5.835352 5.546783 4.747734 8.691251 8.384759 7.845426 4.807350 4.305088 2.486552 2.585020 1.781258 0.000000 0.989634 6.224979 4.260111 4.766958 2.836321 4.641780 2.789469 3.372046 5.075448 4.731690 6.316299 2.025793 3.462658 5.187171 5.324815 5.000050 6.088453 5.761458 5.560300 4.937597 5.348207 5.288446 3.776460 2.177598 3.921725 2.931422 4.975826 6.119127 6.885140 6.689438 6.780709 2.865819 2.328798 4.344359 3.016447 4.043517 6.035556 5.178389 7.038810 6.456027 5.038224 6.725435 0.000000 C17H24O2 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 0 236.1806999999999 AuxInfo=1/0/N:13,11,8,17,15,18,9,7,6,16,12,14,19,10,3,5,4,1,2/CRV:5.3,10.3,12.3,13.3,14.3,19.1/rA:43OO1CCCCCCCC3CCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s4;s1s5;s5;s10;s9s14;s10;s14;s17;s2s16s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5411469 0.3025117 0.2967345 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= 13203 NPrTT= 66174 LenC2= 12399 LenP2D= 40909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -811.138687046122 -811.283072683766 -0.144385637644 -811.406702848391 -0.123630164625 -808.385754606389 3.020948242002 -811.267033222863 -2.881278616474 -811.533154184721 -0.266120961858 -811.542692967471 -0.009538782750 -811.546299629486 -0.003606662015 -811.547042543522 -0.000742914036 -811.547045915100 -0.000003371579 -811.547049054925 -0.000003139825 -811.547314001572 -0.000264946647 -811.547315325850 -0.000001324278 -811.547314962136 0.000000363715 -811.547315382734 -0.000000420598 -811.547315392323 -0.000000009589 -811.547315394012 -0.000000001689 -811.547315394447 -0.000000000436 -811.547315394476 -0.000000000029 -811.547315394447 0.000000000029 -811.547315394 20 8.073103564111e+02 -5.027275742321e+03 1.838734820570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297767. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.22D+02 1.56D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.12D+02 1.33D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.34D-01 3.49D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.06D-04 5.81D-04. 63 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 7.83D-09 7.34D-06. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.58D-13 4.15D-08. 1 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 7.28D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 584 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.000 26.409 184.840 2.393 -9.887 158.567 390.434 129.606 400.107 -13.564 -38.967 272.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4862.100S 2018-03-15T12:43:54.000+01:00 -18.75679 -18.73941 -9.97602 -9.93619 -9.93513 -9.92996 -9.92130 -9.91695 -9.91676 -9.91640 -9.91081 -9.91018 -9.90471 -9.90239 -9.89937 -9.89716 -9.89703 -9.89428 -9.88103 -0.93079 -0.92215 -0.80207 -0.76201 -0.72902 -0.72251 -0.68969 -0.67732 -0.65496 -0.61653 -0.61121 -0.60914 -0.57566 -0.56128 -0.54385 -0.51435 -0.50126 -0.47424 -0.45048 -0.44326 -0.43224 -0.42663 -0.42112 -0.41403 -0.40046 -0.39362 -0.39102 -0.37835 -0.37066 -0.36693 -0.36288 -0.35611 -0.35002 -0.34377 -0.34363 -0.33184 -0.32761 -0.32682 -0.32334 -0.31302 -0.31011 -0.30803 -0.29803 -0.29186 -0.27719 -0.27507 -0.27093 -0.25572 -0.24796 -0.21479 -0.20875 -0.18767 -0.09899 -0.02468 0.02522 0.03577 0.06406 0.07237 0.08994 0.09467 0.09631 0.10255 0.10436 0.11172 0.11369 0.11990 0.12261 0.12716 0.12932 0.13580 0.13876 0.14279 0.14722 0.14974 0.15290 0.15871 0.16416 0.16468 0.17250 0.17601 0.18317 0.18454 0.19372 0.19587 0.19800 0.20175 0.20553 0.20781 0.21301 0.22288 0.22936 0.23345 0.23650 0.24600 0.25434 0.25926 0.26779 0.27459 0.28432 0.28681 0.30625 0.30809 0.31332 0.32121 0.32440 0.33375 0.34119 0.34677 0.35458 0.35699 0.36962 0.37141 0.37494 0.37752 0.38631 0.39415 0.39706 0.40747 0.41430 0.42376 0.43108 0.44265 0.45060 0.45472 0.45951 0.47930 0.48334 0.49100 0.49573 0.50315 0.51788 0.52416 0.53258 0.53937 0.55137 0.56127 0.56806 0.58308 0.58639 0.60160 0.61992 0.63272 0.65024 0.66310 0.67250 0.68758 0.70288 0.72206 0.75200 0.77873 0.79605 0.81113 0.82798 0.84512 0.86156 0.87340 0.89352 0.89581 0.90158 0.91617 0.93480 0.95105 0.95995 0.96948 0.98824 0.99543 1.00053 1.02216 1.03398 1.05090 1.05868 1.05947 1.07910 1.09585 1.10260 1.10977 1.12448 1.13576 1.15585 1.17045 1.17562 1.19000 1.20104 1.22775 1.24096 1.24694 1.26422 1.26631 1.30009 1.30795 1.32792 1.35672 1.39138 1.39575 1.42620 1.46378 1.50205 1.50517 1.69556 1.71272 22.35890 22.48607 22.52793 22.58128 22.59794 22.61598 22.62692 22.63567 22.65242 22.66939 22.67799 22.68848 22.69354 22.72029 22.73635 22.75144 22.76589 41.51170 41.56472 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 O O 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 -0.446147 -0.230087 -0.129583 0.189449 0.319855 -0.487579 -0.507298 -0.424193 -0.553204 0.335828 -0.769699 -0.431763 -0.755696 0.351678 -0.427554 -0.533387 -0.596140 -0.516093 0.147664 0.197460 0.207733 0.198452 0.202424 0.206259 0.201624 0.226382 0.227107 0.234726 0.227424 0.215969 0.240420 0.229965 0.223690 0.203450 0.245880 0.205712 0.226364 0.264254 0.229462 0.226324 0.236944 0.248853 0.337073 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 O O C C C C C C C C C C C C C C C C C -0.109074 -0.230087 0.067876 0.189449 0.319855 -0.081394 -0.098614 0.003812 -0.091371 0.335828 -0.085886 0.021892 -0.100654 0.351678 -0.201190 -0.269133 -0.140354 -0.030296 0.147664 0.00000 1.22072478e+00 1.34833313e+00 6.08212364e-01 2.11999614e+02 2.64088813e+01 1.84840083e+02 2.39327517e+00 -9.88669431e+00 1.58567026e+02 -15.6262 -11.5968 -0.0006 -0.0004 -0.0002 12.9957 45.7428 63.4607 81.4373 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 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 45.5070 63.4178 81.3225 114.1138 142.8321 152.4904 188.7718 196.3621 213.1682 232.8717 243.3284 246.6712 263.6893 276.3391 294.3574 296.5318 322.1169 330.1882 348.5162 373.3868 396.7721 407.6494 424.7101 458.6685 481.2105 508.4427 511.6321 540.2559 550.8117 578.5138 619.2732 660.2880 707.6738 720.8331 764.0342 791.7268 800.3485 820.7047 832.3551 856.7148 876.2503 894.2168 903.2065 906.8853 924.7609 947.1389 951.5152 968.0331 978.3832 996.8466 1005.3122 1010.8415 1029.8164 1038.6751 1053.5300 1076.1562 1085.4192 1096.1444 1101.6062 1142.3750 1148.8949 1165.3382 1174.2693 1184.0597 1198.8193 1205.5792 1220.1523 1230.3200 1252.2300 1260.7840 1270.4080 1287.4589 1299.9187 1316.8676 1322.4480 1329.8254 1338.4486 1340.8382 1343.1871 1349.1915 1351.1893 1371.8630 1379.3329 1385.7932 1398.5595 1440.9308 1447.5355 1453.0694 1458.7608 1465.5704 1466.4238 1476.5376 1479.6909 1482.0028 1488.1461 1493.0700 1564.7197 1583.7993 1652.1813 2938.0671 2954.9672 2961.0809 2965.2823 2970.4267 2974.6255 2975.7403 2977.1999 2983.7078 2991.4611 3012.2612 3017.5810 3029.6415 3040.7966 3046.1714 3066.7525 3068.5022 3071.1811 3079.4602 3083.4540 3087.4634 3095.3419 3154.2827 3572.4173 6.6920 3.7619 4.3246 2.4028 2.8487 3.7879 4.1095 1.1358 1.9176 1.6268 2.7476 2.0405 2.0754 2.0816 2.0706 2.0415 2.3648 2.1435 2.9056 2.6664 3.1993 3.1388 2.2947 3.7427 4.1488 3.0618 3.8491 2.1555 3.3426 2.7599 3.3687 3.6748 3.0992 4.0331 2.6069 2.0297 2.4101 1.8825 2.4692 1.7774 2.2720 1.4558 1.7587 1.7609 1.9963 1.7667 2.2482 4.1312 1.5775 2.1421 2.1728 1.8394 2.2330 1.7653 2.8518 1.4653 1.7096 1.7358 1.8798 2.2482 1.3036 1.5468 1.4834 1.8661 1.6645 2.6075 1.5258 1.6563 1.7443 1.5276 1.8550 1.6364 1.4021 1.6443 1.4407 1.2857 1.5792 1.3696 1.4570 1.6756 1.4806 1.1828 1.2545 1.1975 2.4015 1.0887 1.0839 1.0757 1.0908 1.0641 1.0645 1.0736 1.0795 1.0692 1.0754 1.0652 10.1949 6.9330 7.3045 1.0766 1.0761 1.0604 1.0668 1.0592 1.0376 1.0408 1.0638 1.0636 1.0628 1.0973 1.0870 1.0949 1.1025 1.0959 1.0987 1.0992 1.0956 1.1002 1.0979 1.0991 1.0906 1.0893 1.0662 0.0082 0.0089 0.0169 0.0184 0.0342 0.0519 0.0863 0.0258 0.0513 0.0520 0.0959 0.0732 0.0850 0.0937 0.1057 0.1058 0.1446 0.1377 0.2079 0.2190 0.2967 0.3073 0.2439 0.4639 0.5660 0.4664 0.5936 0.3707 0.5975 0.5442 0.7612 0.9440 0.9145 1.2347 0.8966 0.7496 0.9096 0.7471 1.0079 0.7686 1.0278 0.6859 0.8453 0.8533 1.0059 0.9338 1.1993 2.2809 0.8897 1.2542 1.2938 1.1074 1.3953 1.1221 1.8650 0.9998 1.1867 1.2288 1.3441 1.7286 1.0138 1.2376 1.2051 1.5415 1.4094 2.2329 1.3384 1.4772 1.6116 1.4307 1.7639 1.5981 1.3959 1.6800 1.4845 1.3396 1.6668 1.4508 1.5488 1.7971 1.5926 1.3116 1.4063 1.3550 2.7675 1.3318 1.3381 1.3382 1.3676 1.3467 1.3487 1.3791 1.3926 1.3836 1.4031 1.3990 14.7064 10.2464 11.7479 5.4758 5.5361 5.4780 5.5269 5.5066 5.4095 5.4302 5.5555 5.5788 5.6038 5.8665 5.8318 5.9213 6.0063 5.9914 6.0882 6.0976 6.0888 6.1473 6.1502 6.1731 6.1562 6.3857 8.0171 2.9463 1.2206 0.2158 7.0907 2.3745 0.2292 7.6498 0.3239 2.5061 1.0567 0.5544 7.1504 38.8530 46.8107 1.1186 24.6654 2.6000 7.5751 2.0523 0.6542 0.9326 6.0236 1.3020 5.9955 5.5440 1.3386 1.6920 2.0889 0.6778 0.8232 1.3492 3.2014 4.3129 0.6875 3.0015 3.8349 4.3258 6.4511 9.5165 23.9268 1.2859 25.8529 0.1925 0.9654 10.1625 3.6463 4.9838 91.2938 14.8041 9.4340 1.6018 5.3606 2.8805 1.6565 0.6320 1.4247 4.3230 4.3934 18.5022 3.3107 5.8750 13.0771 6.6176 11.3466 41.9196 5.3454 2.6007 12.3196 6.1492 5.6758 51.4490 16.4220 3.9454 5.0209 1.6639 9.0971 6.9584 2.0967 1.9953 9.7140 2.0155 10.6919 11.4697 19.7524 14.4674 17.4021 13.3158 0.9709 13.6494 24.3146 0.5668 14.4804 4.2639 2.2399 15.2938 26.1630 26.4183 347.7612 6.0723 12.9050 32.2726 37.0217 21.6597 12.9885 37.4670 69.6961 22.8019 19.4867 35.3466 46.0572 24.4997 34.2559 60.6332 25.5509 34.5703 31.9208 22.3544 16.7615 20.7391 28.1265 23.3542 5.9331 7.0504 8 8 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 0.19 0.13 -0.08 -0.26 0.20 0.29 0.00 -0.01 0.01 -0.01 -0.05 -0.03 0.05 0.03 0.01 -0.01 -0.06 -0.05 0.03 0.00 -0.02 0.01 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.05 -0.04 -0.05 -0.08 -0.01 0.12 0.06 -0.04 0.07 0.07 0.10 0.02 -0.08 -0.08 0.02 -0.07 -0.06 -0.07 0.01 0.05 0.04 -0.08 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