Gaussian 09 GINC-KIMIK2073 CBGUSER 000229143 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:12,20,21,10,8,6,4,3,5,7,9,13,14,15,16,18,11,17,19,2,1/E:(2,3)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;;s1s2s18;s18;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17148.inp" -scrdir="/scratch/" chk=000229143.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 000229143 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 18 20 20 20 21 21 21 17 19 19 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 14 38 39 40 15 41 16 42 17 43 17 44 19 20 21 45 46 47 48 49 50 51 1.3997 1.3917 1.2007 1.5346 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5337 1.1072 1.1071 1.5345 1.1071 1.1071 1.5373 1.1075 1.1076 1.5352 1.1069 1.1069 1.5039 1.1089 1.109 1.5271 1.1076 1.1076 1.4024 1.4067 1.0959 1.0957 1.0959 1.398 1.0899 1.3926 1.0894 1.3954 1.0925 1.405 1.0873 1.5257 1.5275 1.5275 1.123 1.0992 1.0969 1.0972 1.0992 1.0969 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 17 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 13 10 10 10 38 38 39 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 19 19 19 20 20 21 1 1 2 18 18 18 46 46 47 18 18 18 49 49 50 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 14 14 38 39 40 39 40 40 15 41 41 16 42 42 17 43 43 17 44 44 15 16 16 20 21 45 21 45 45 2 18 18 46 47 48 47 48 48 49 50 51 50 51 51 124.7811 111.4354 109.8697 109.8635 109.8892 109.8768 105.7499 111.4293 109.8867 109.8946 109.844 109.8495 105.7821 111.3341 109.8315 109.8431 109.9442 109.9586 105.7803 111.4379 109.8625 109.8687 109.8684 109.8724 105.7757 111.4712 110.1441 110.1343 109.6592 109.6281 105.6382 111.491 109.9609 109.9658 109.7754 109.7787 105.7071 110.8118 109.97 109.9329 110.4513 110.4395 105.0889 111.7195 109.8543 109.8575 109.7054 109.7074 105.8265 120.3285 120.1182 119.5513 111.6066 111.1857 111.61 107.4189 107.3675 107.4234 120.9332 119.9339 119.1328 120.6277 119.8308 119.5415 118.1113 120.6601 121.2286 118.3445 121.7056 119.9499 125.4092 112.1593 122.4315 108.2425 108.2456 108.9772 112.5807 109.3615 109.3634 123.4499 105.9806 130.5696 111.779 110.9588 111.7814 107.2224 107.4749 107.3843 111.7774 110.9589 111.7824 107.2232 107.4733 107.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 34 34 35 35 8 8 8 36 36 36 37 37 37 9 9 14 14 9 9 13 13 11 11 41 41 11 11 42 42 13 13 43 43 14 14 44 44 20 20 21 21 45 45 19 19 19 21 21 21 45 45 45 19 19 19 20 20 20 45 45 45 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 17 17 19 19 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 16 2 18 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 14 13 14 13 14 38 39 40 38 39 40 38 39 40 15 41 15 41 16 42 16 42 17 43 17 43 17 44 17 44 1 16 1 16 1 15 1 15 1 2 1 2 1 2 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -0.6961 179.3881 -0.0134 179.992 -179.9995 58.0105 -57.9971 -57.9599 -179.9499 64.0425 57.9809 -64.0091 179.9833 179.9836 -58.0014 57.9423 57.9553 179.9703 -64.086 -58.0045 64.0105 179.9542 179.9983 -57.9918 57.979 -57.987 64.0229 179.9937 57.9699 179.9798 -64.0494 179.9846 -58.0538 58.0694 58.0349 179.9965 -63.8803 -58.041 63.9205 -179.9563 -179.9952 58.0091 -57.992 57.9982 -63.9974 -179.9985 -57.9781 -179.9738 64.0251 179.9585 57.5579 -57.6812 57.7171 -64.6835 -179.9226 -57.834 179.7655 64.5263 -179.9989 -58.0119 58.0092 -57.8961 64.0909 -179.888 57.8899 179.8769 -64.102 90.1389 -89.3369 -147.7413 32.7829 -31.9258 148.5984 60.0641 179.9865 -60.0831 -62.0085 57.9139 177.8443 -177.8577 -57.9353 61.9951 -179.7385 0.1838 -0.2598 179.6625 179.733 -0.1809 0.2531 -179.6608 0.1045 -179.9361 -179.8184 0.141 -0.0924 179.9131 179.8217 -0.1728 -179.8469 0.0608 0.194 -179.8984 179.8522 -0.0665 -0.1533 179.928 -118.8297 61.1763 118.8693 -61.1247 0.0177 -179.9763 -58.2947 -177.9296 62.2286 61.3157 -58.3192 -178.161 -176.8984 63.4667 -56.3751 58.2997 177.9346 -62.221 -61.3089 58.326 178.1703 176.9063 -63.4588 56.3856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 12054 LenP2D= 36953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.78D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00193 0.00241 0.00269 0.00296 0.00300 0.00308 0.00309 0.00316 0.00332 0.00401 0.00411 0.00572 0.01523 0.01588 0.01940 0.02064 0.02078 0.02099 0.02130 0.02159 0.02315 0.02366 0.03402 0.03411 0.03416 0.03423 0.03457 0.03477 0.03561 0.03795 0.03999 0.04236 0.04471 0.04749 0.04767 0.04770 0.04772 0.04788 0.04806 0.04811 0.05347 0.05372 0.05478 0.05530 0.05562 0.05571 0.05638 0.05693 0.08265 0.08400 0.08404 0.08428 0.08434 0.08441 0.08451 0.09195 0.12175 0.12245 0.12258 0.12276 0.12285 0.12292 0.12338 0.12818 0.13540 0.14534 0.15531 0.15691 0.15941 0.15987 0.15999 0.16001 0.16005 0.16019 0.16034 0.16056 0.16175 0.16360 0.17468 0.18610 0.21142 0.21480 0.21860 0.21900 0.21907 0.21913 0.22010 0.22198 0.22704 0.23334 0.23587 0.23916 0.24985 0.25934 0.27428 0.28865 0.28956 0.28992 0.28999 0.29019 0.29100 0.29431 0.29699 0.30048 0.31555 0.32021 0.32444 0.32623 0.32744 0.32836 0.32852 0.32861 0.32864 0.32891 0.32903 0.32908 0.32909 0.32912 0.32915 0.32922 0.32926 0.32940 0.33489 0.33698 0.33880 0.34015 0.34028 0.34090 0.34114 0.34141 0.34231 0.34400 0.34823 0.34882 0.35041 0.35863 0.36361 0.40380 0.41560 0.42345 0.44988 0.45567 0.46146 0.47678 0.62141 0.89267 RFO step: Lambda=-2.95660263D-08. 1 2 0.00067714 0.00000025 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.70808 2.66624 2.36069 2.92050 2.92022 2.09785 2.09776 2.92037 2.09814 2.09833 2.91867 2.09839 2.09873 2.92039 2.09822 2.09822 2.93803 2.09569 2.09524 2.92122 2.09825 2.09839 2.87355 2.09465 2.09332 2.91792 2.09640 2.09633 2.67713 2.68410 2.09106 2.08944 2.09108 2.67218 2.07299 2.66114 2.07263 2.67239 2.06003 2.67009 2.06789 2.88533 2.91834 2.94137 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0.00026 0.00023 0.00026 0.00030 0.00027 0.00029 -0.00005 -0.00003 -0.00008 0.00013 0.00014 0.00009 -0.00001 0.00001 -0.00004 2.70816 2.66625 2.36070 2.92052 2.92024 2.09785 2.09774 2.92038 2.09813 2.09832 2.91869 2.09837 2.09872 2.92040 2.09821 2.09821 2.93807 2.09568 2.09523 2.92123 2.09825 2.09837 2.87354 2.09465 2.09329 2.91794 2.09639 2.09633 2.67712 2.68408 2.09104 2.08942 2.09105 2.67216 2.07298 2.66113 2.07262 2.67238 2.06003 2.67007 2.06788 2.88518 2.91831 2.94148 2.08777 2.08577 2.08755 2.08734 2.08803 2.08745 2.08673 2.18805 1.97486 1.90746 1.90782 1.90772 1.90826 1.85382 1.98005 1.90690 1.90615 1.90677 1.90635 1.85335 1.97865 1.90723 1.90672 1.90751 1.90653 1.85299 1.97746 1.90761 1.90724 1.90697 1.90687 1.85360 1.96547 1.91447 1.91647 1.90507 1.90424 1.85478 1.97894 1.90828 1.90769 1.90593 1.90549 1.85332 1.97213 1.89214 1.89474 1.91979 1.91936 1.86215 1.97237 1.90526 1.90473 1.91173 1.91204 1.85392 2.11738 2.10903 2.05644 1.93688 1.94702 1.93689 1.88123 1.87762 1.88141 2.13323 2.08112 2.06882 2.11475 2.08638 2.08203 2.06480 2.11293 2.10544 2.08673 2.12100 2.07543 2.19769 1.97506 2.11042 1.92841 1.89284 1.87804 1.94594 1.92562 1.89113 2.17602 1.90656 2.20014 1.92775 1.91954 1.94637 1.89654 1.88294 1.88938 1.92842 1.91349 1.94480 1.88962 1.89570 1.89055 0.00773 -3.12957 0.02528 -3.08525 -3.13671 1.01448 -1.00582 -1.00665 -3.13864 1.12425 1.01544 -1.11655 -3.13684 3.13918 -1.01177 1.00859 1.00926 3.14149 -1.12134 -1.01323 1.11900 3.13936 3.13950 -1.01270 1.00890 -1.01162 1.11937 3.14096 1.00871 3.13970 -1.12189 -3.13468 -1.00935 1.02282 1.01643 -3.14142 -1.10926 -1.00398 1.12134 -3.12967 -3.13847 1.01356 -1.00832 1.01336 -1.11779 -3.13967 -1.00767 -3.13882 1.12248 3.13393 1.00126 -1.01528 1.00328 -1.12939 3.13726 -1.01664 3.13387 1.11733 3.13895 -1.01229 1.00700 -1.01177 1.12017 3.13946 1.00758 3.13952 -1.12438 1.65326 -1.45979 -2.51282 0.65732 -0.46688 2.70327 1.04226 3.14034 -1.04452 -1.08606 1.01202 3.11035 -3.11308 -1.01499 1.08333 -3.11368 0.03449 0.00020 -3.13482 3.11352 -0.03616 -0.00050 3.13301 0.00040 -3.13349 3.13546 0.00157 0.00019 3.13548 -3.13334 0.00195 -3.13771 -0.00072 -0.00378 3.13321 3.13797 0.00043 0.00252 -3.13502 -2.54549 0.62770 1.59999 -1.51001 -0.44220 2.73098 -0.99076 -3.08403 1.10289 1.11556 -0.97771 -3.07398 -3.06536 1.12456 -0.97170 1.09312 -3.10878 -1.01606 -1.03390 1.04738 3.14010 3.12689 -1.07502 1.01770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.003374 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 18 20 20 20 21 21 21 17 19 19 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 14 38 39 40 15 41 16 42 17 43 17 44 19 20 21 45 46 47 48 49 50 51 1.4331 1.4109 1.2492 1.5455 1.5453 1.1101 1.1101 1.5454 1.1103 1.1104 1.5445 1.1104 1.1106 1.5454 1.1103 1.1103 1.5547 1.109 1.1088 1.5458 1.1103 1.1104 1.5206 1.1084 1.1077 1.5441 1.1094 1.1093 1.4167 1.4204 1.1065 1.1057 1.1065 1.4141 1.097 1.4082 1.0968 1.4142 1.0901 1.413 1.0943 1.5269 1.5443 1.5565 1.1048 1.1037 1.1047 1.1046 1.1049 1.1046 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 17 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 13 10 10 10 38 38 39 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 19 19 19 20 20 21 1 1 2 18 18 18 46 46 47 18 18 18 49 49 50 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 14 14 38 39 40 39 40 40 15 41 41 16 42 42 17 43 43 17 44 44 15 16 16 20 21 45 21 45 45 2 18 18 46 47 48 47 48 48 49 50 51 50 51 51 125.362 113.1487 109.289 109.3106 109.3052 109.3345 106.2176 113.4475 109.2569 109.2148 109.249 109.2263 106.1905 113.3659 109.2756 109.2475 109.2918 109.2384 106.1695 113.2984 109.2978 109.2772 109.2612 109.2559 106.205 112.6134 109.6895 109.806 109.1531 109.1038 106.2725 113.3841 109.336 109.3019 109.2011 109.1771 106.1886 112.9928 108.4153 108.5589 109.9937 109.9727 106.6941 113.0077 109.164 109.1325 109.5345 109.5518 106.2229 121.3143 120.8393 117.827 110.975 111.5551 110.9754 107.7865 107.5803 107.7969 122.2226 119.2404 118.536 121.1664 119.54 119.292 118.3053 121.0614 120.6318 119.56 121.5256 118.9135 125.9128 113.168 120.9187 110.4889 108.4614 107.5976 111.5015 110.3202 108.3536 124.6763 109.2313 126.0662 110.4523 109.9804 111.5209 108.6627 107.8835 108.2542 110.49 109.6393 111.4304 108.2645 108.6135 108.3197 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 19 19 17 17 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 34 34 35 35 8 8 8 36 36 36 37 37 37 9 9 14 14 9 9 13 13 11 11 41 41 11 11 42 42 13 13 43 43 14 14 44 44 20 20 21 21 45 45 19 19 19 21 21 21 45 45 45 19 19 19 20 20 20 45 45 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 17 17 19 19 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 16 2 18 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 14 13 14 13 14 38 39 40 38 39 40 38 39 40 15 41 15 41 16 42 16 42 17 43 17 43 17 44 17 44 1 16 1 16 1 15 1 15 1 2 1 2 1 2 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 0.461 -179.3007 1.4459 -176.7842 -179.7384 58.1097 -57.6464 -57.6948 -179.8468 64.3971 58.1649 -63.9871 -179.7431 179.8659 -57.9692 57.7903 57.8315 179.9964 -64.2441 -58.0507 64.1142 179.8737 179.8804 -58.0241 57.8068 -57.9633 64.1322 179.9631 57.7948 179.8903 -64.2787 -179.6151 -57.8429 58.5928 58.2291 -179.9988 -63.5631 -57.5344 64.2378 -179.3265 -179.832 58.0634 -57.7831 58.0522 -64.0525 -179.899 -57.7465 -179.8512 64.3024 179.5532 57.3616 -58.1796 57.4775 -64.7141 179.7447 -58.2575 179.5509 64.0097 179.8478 -58.0008 57.6969 -57.9725 64.1789 179.8766 57.7294 179.8808 -64.4215 94.6898 -83.6741 -144.0073 37.6289 -26.7826 154.8535 59.7214 179.9324 -59.8432 -62.2222 57.9889 178.2133 -178.3629 -58.1519 62.0725 -178.403 1.977 0.0085 -179.6114 178.3983 -2.0716 -0.0212 179.509 0.0195 -179.5382 179.642 0.0843 0.0055 179.646 -179.5258 0.1147 -179.7803 -0.0357 -0.2207 179.524 179.7987 0.0237 0.1488 -179.6262 -145.7976 36.0031 91.7057 -86.4936 -25.3045 156.4962 -56.7981 -176.7313 63.1598 63.9015 -56.0318 -176.1406 -175.6493 64.4174 -55.6914 62.634 -178.1181 -58.2113 -59.2454 60.0025 179.9093 179.1579 -61.5942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:12,20,21,10,8,6,4,3,5,7,9,13,14,15,16,18,11,17,19,2,1/E:(2,3)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;;s1s2s18;s18;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0730263 0.0549572 0.0540268 -9.90467 -9.90218 -9.90031 -9.89857 -9.89739 -9.89078 -9.88733 -9.88731 -9.88642 -9.88305 -9.88176 -9.88117 -9.88014 -9.87936 -9.87922 -9.87146 -1.03538 -0.96228 -0.78714 -0.74361 -0.73357 -0.72054 -0.70072 -0.68227 -0.67501 -0.64571 -0.62599 -0.61426 -0.58487 -0.56057 -0.55216 -0.52870 -0.51817 -0.51090 -0.50751 -0.50206 -0.45620 -0.43825 -0.42715 -0.42360 -0.42310 -0.41214 -0.40246 -0.39868 -0.38600 -0.38224 -0.38176 -0.37756 -0.36839 -0.36488 -0.35898 -0.35300 -0.34585 -0.34186 -0.33542 -0.33023 -0.32237 -0.32148 -0.30991 -0.30776 -0.30456 -0.30237 -0.29438 -0.29043 -0.28881 -0.28688 -0.28274 -0.28050 -0.27716 -0.27176 -0.26942 -0.24695 -0.22902 -0.22828 -0.20046 -0.04893 -0.03481 -0.00900 0.07438 0.08592 0.09018 0.09339 0.09357 0.09849 0.10379 0.11125 0.11197 0.11690 0.12208 0.12503 0.12961 0.13272 0.14090 0.14518 0.14919 0.15349 0.15569 0.16021 0.16142 0.16420 0.17184 0.17386 0.17596 0.17747 0.18046 0.18322 0.18585 0.18696 0.18884 0.19156 0.19560 0.20118 0.20303 0.20722 0.21604 0.21842 0.21922 0.22473 0.23744 0.23959 0.24137 0.24724 0.25052 0.25281 0.25928 0.26435 0.27085 0.27482 0.28169 0.28730 0.28883 0.30068 0.30298 0.30765 0.30883 0.30960 0.31256 0.31720 0.32368 0.32779 0.33552 0.33818 0.34258 0.34724 0.35263 0.35385 0.36318 0.36531 0.37319 0.37633 0.38497 0.38710 0.39880 0.40368 0.40928 0.41423 0.41562 0.42823 0.43238 0.43798 0.44971 0.45530 0.45851 0.46872 0.47291 0.48005 0.49199 0.49739 0.50728 0.51513 0.52104 0.53448 0.53772 0.54511 0.55369 0.56205 0.56563 0.58635 0.60118 0.61255 0.64069 0.64707 0.65605 0.68644 0.71186 0.73772 0.74843 0.76135 0.77510 0.78168 0.80042 0.83065 0.84783 0.86862 0.88182 0.89649 0.90540 0.92539 0.93484 0.95140 0.95290 0.96630 0.97005 0.97766 0.99112 0.99624 0.99800 1.01059 1.02674 1.03184 1.03647 1.04468 1.05602 1.06611 1.08945 1.09226 1.09526 1.09774 1.10038 1.12023 1.12657 1.12877 1.13399 1.16479 1.17633 1.17877 1.17965 1.19238 1.19604 1.20473 1.20705 1.23643 1.24496 1.28023 1.31239 1.33489 1.36123 1.38671 1.43261 1.45214 1.48168 1.52588 1.71293 1.74914 22.33574 22.41230 22.49852 22.53952 22.56416 22.57363 22.58286 22.59562 22.62005 22.62369 22.64518 22.66580 22.66806 22.68442 22.69340 22.69848 22.70275 22.73240 22.80505 41.52496 41.55432 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.3255 0.1653 -1.5092 1.5527 -120.0066 -130.6113 -128.7861 3.7019 8.8548 0.6524 6.4613 -4.1433 -2.3181 3.7019 8.8548 0.6524 -266.6085 32.1624 -38.0336 -32.5107 -12.8639 -57.7859 -8.6019 21.7211 -13.4176 -10.1873 -24357.8683 -1075.3695 -572.6933 30.4208 538.6700 -151.9924 17.2430 333.3057 22.9909 -4304.6350 -4331.3411 -275.3420 55.5112 102.3820 -79.6494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:12,20,21,10,8,6,4,3,5,7,9,13,14,15,16,18,11,17,19,2,1/E:(2,3)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;;s1s2s18;s18;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0525746 0.0527201 0.0519523 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= 242 242 242 242 242 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17391 NPrTT= 86436 LenC2= 11909 LenP2D= 36448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 239 242 242 242 242 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.704883825050 -890.796390082455 -0.091506257406 -891.101603794650 -0.305213712194 -889.692985376618 1.408618418032 -891.109162471497 -1.416177094879 -891.266492444923 -0.157329973426 -891.268516549196 -0.002024104273 -891.268833819722 -0.000317270526 -891.268917991680 -0.000084171958 -891.268925531567 -0.000007539887 -891.269193506271 -0.000267974704 -891.269196183305 -0.000002677034 -891.269195678231 0.000000505073 -891.269196266409 -0.000000588177 -891.269196281810 -0.000000015401 -891.269196282231 -0.000000000421 -891.269196282304 -0.000000000072 -891.269196282343 -0.000000000039 -891.269196282 18 8.874474938569e+02 -5.083992785884e+03 1.799784163545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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. 1.28076333e-01 6.50282395e-02 -5.93766685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003321749 0.001483704 -0.013488693 0.003988536 -0.012332423 0.072371916 0.001383342 0.005881636 0.001185738 -0.001658631 -0.006214244 -0.001158236 -0.001520274 -0.005652108 -0.001053101 0.001776016 0.006042133 0.001190567 0.002898139 0.002983660 0.000709359 -0.000370390 -0.006098135 -0.001130076 -0.000192533 0.005678940 0.001113438 0.001207059 0.000281413 0.000077385 0.007206774 0.009418350 0.002380869 0.005053758 -0.003480871 -0.000580487 0.002213273 -0.000044011 0.001485659 0.002772630 0.001151102 -0.004756910 -0.002057148 -0.004439371 0.015856425 0.000695629 -0.000515781 -0.000254566 -0.000880230 0.001170002 -0.008749659 0.001930370 0.001553416 -0.004599769 -0.016188933 0.007458436 -0.071037057 -0.009124161 0.004025964 0.003731695 -0.003843125 -0.009865253 0.001117702 0.000043653 0.000395725 -0.001943090 0.000023246 -0.000287088 0.001911093 -0.000055029 -0.000325638 0.002021719 -0.000020567 0.000446795 -0.002038020 -0.000140277 -0.000239185 0.002031194 -0.000090988 0.000555826 -0.002038127 0.000018664 -0.000410860 0.002000072 0.000043158 0.000324197 -0.002039108 0.000055124 0.000656456 -0.001253104 -0.000002070 0.000322368 0.001287131 -0.000013654 -0.000291381 0.002224237 0.000048544 0.000532561 -0.002196356 0.000827230 -0.002033756 -0.001633617 0.000753790 -0.002630151 0.000574904 -0.000812242 -0.000027333 0.001246744 -0.000834333 0.000442964 -0.001188147 0.000349146 0.002645306 0.006333769 0.005371708 -0.004666237 -0.000814636 0.000489893 0.004810295 -0.004913248 0.002288832 0.000955669 0.003651333 0.002798895 0.002378557 -0.003255451 0.001207538 0.001099343 -0.002592838 -0.003383615 -0.000624095 -0.002883290 0.001225094 -0.001981050 0.012861345 0.001093014 -0.001838871 0.003915651 -0.004259957 -0.001911156 -0.003469965 0.001488031 0.005027653 -0.001014634 0.000145531 0.000686597 0.004381394 -0.004871871 -0.000306414 -0.003165500 0.004245160 -0.002193659 -0.002413652 0.072371916 0.009098903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.281440677690 -891.281462300948 -0.000021623258 -891.281804110384 -0.000341809435 -891.281806141363 -0.000002030979 -891.281806001253 0.000000140110 -891.281806294549 -0.000000293296 -891.281806306566 -0.000000012018 -891.281806307082 -0.000000000516 -891.281806307210 -0.000000000127 -891.281806307244 -0.000000000035 -891.281806307 10 8.865118145228e+02 -5.038506158682e+03 1.777580321844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816061 -18.764733 -10.031867 -9.968777 -9.923049 -9.912636 -9.908672 -9.906859 -9.905146 -9.904532 -9.896744 -9.894601 -9.890766 -9.887702 -9.887649 -9.885589 -9.885373 -9.884424 -9.883460 -9.882948 -9.877153 -1.012706 -0.942586 -0.782424 -0.738171 -0.729804 -0.717173 -0.698148 -0.679127 -0.673134 -0.643813 -0.621686 -0.612739 -0.586568 -0.558865 -0.554413 -0.530265 -0.517667 -0.510087 -0.506353 -0.501400 -0.453914 -0.436218 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85934 0.94702 0.87782 1.04426 1.19839 1.22006 0.20990 0.41713 0.36888 1.13243 0.85922 0.97385 0.82770 1.26499 1.06461 1.09174 0.40237 0.37635 0.19899 1.17429 0.81420 0.72384 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85932 0.94731 0.89260 1.02078 1.21011 1.20573 0.21186 0.43908 0.37125 1.13253 0.85915 0.97655 0.85459 1.27669 1.04620 1.05718 0.42407 0.38663 0.21223 1.17431 0.81421 0.72340 0.62040 0.86017 0.87688 0.91425 0.05658 0.13740 0.21119 1.17431 0.81421 0.72372 0.61807 0.85971 0.87778 0.91328 0.05470 0.13922 0.20502 1.17431 0.81422 0.72353 0.61929 0.85946 0.87910 0.91354 0.04717 0.13591 0.19733 1.17431 0.81422 0.72386 0.61790 0.86093 0.87702 0.91318 0.05052 0.14074 0.20058 1.17433 0.81419 0.72574 0.61890 0.85386 0.87254 0.91952 0.05787 0.12611 0.22688 1.17432 0.81423 0.72490 0.61166 0.85967 0.87672 0.91268 0.04884 0.13228 0.19763 1.17426 0.81415 0.72052 0.69429 0.85979 0.88380 0.93053 0.07471 0.15375 0.26614 1.17431 0.81428 0.72448 0.60705 0.85392 0.87935 0.91534 0.04371 0.14748 0.19686 1.17441 0.81395 0.75597 0.40552 0.89300 0.77086 0.91104 -0.11765 0.15606 -0.27766 1.17427 0.81436 0.72499 0.68410 0.87338 0.90956 0.91549 0.14998 0.21738 0.23287 1.17439 0.81400 0.74996 0.57469 0.90002 0.77815 0.93220 0.10088 0.23634 0.15715 1.17439 0.81404 0.75114 0.55011 0.90177 0.78239 0.92905 0.11228 0.24068 0.12915 1.17435 0.81406 0.75072 0.54622 0.91291 0.78370 0.93043 0.05850 0.22698 0.12750 1.17436 0.81406 0.74930 0.56031 0.90910 0.78902 0.92675 0.09860 0.22734 0.16385 1.17446 0.81402 0.77199 0.33372 0.73644 0.82600 0.96455 -0.04581 0.17798 -0.10135 1.17431 0.81411 0.72657 0.58998 0.84385 0.87088 0.91302 0.04891 0.06173 0.13999 1.17471 0.81385 0.80865 0.27666 0.85023 0.72848 0.83465 0.07021 0.15866 0.05910 1.17425 0.81436 0.72491 0.69593 0.87036 0.92334 0.91360 0.15568 0.22869 0.18711 1.17426 0.81433 0.72675 0.69509 0.92950 0.83929 0.93101 0.22991 0.11529 0.22899 0.51377 0.29180 0.51374 0.29018 0.51378 0.29371 0.51377 0.29463 0.51375 0.29224 0.51370 0.29465 0.51362 0.29605 0.51364 0.29678 0.51406 0.27698 0.51363 0.27428 0.51355 0.29849 0.51353 0.29912 0.51271 0.28131 0.51351 0.27787 0.51415 0.29076 0.51418 0.29106 0.51095 0.27933 0.51141 0.27343 0.51096 0.27949 0.51575 0.24959 0.51606 0.24769 0.50676 0.19368 0.51230 0.23528 0.51287 0.24331 0.50758 0.25558 0.51047 0.27551 0.51050 0.26615 0.50884 0.26251 0.51025 0.26712 0.51021 0.25775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290372 -0.225823 -0.388793 -0.380006 -0.363854 -0.373260 -0.389932 -0.352933 -0.571948 -0.356778 0.514502 -0.696369 -0.417786 -0.385010 -0.325376 -0.412694 0.348009 -0.183362 0.224801 -0.688215 -0.684442 0.194435 0.196081 0.192508 0.191601 0.194003 0.191642 0.190328 0.189581 0.208961 0.212082 0.187962 0.187349 0.205978 0.208615 0.195092 0.194767 0.209724 0.215158 0.209556 0.234662 0.236243 0.299557 0.252420 0.243811 0.236849 0.214015 0.223341 0.228655 0.222632 0.232034 0.00000 2.71159364e-01 -7.70811301e-02 -6.74603540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6892 -0.1959 -1.7147 1.8584 -121.6108 -130.7569 -129.1627 5.8218 10.3625 0.3999 5.5660 -3.5801 -1.9859 5.8218 10.3625 0.3999 -233.7592 17.3575 -39.3791 -33.5657 -33.0726 -71.2358 -0.5432 15.6072 -10.1774 -7.2095 -25330.6926 -1073.5017 -607.6996 175.6787 664.6811 -46.7248 -12.6571 367.8485 -4.5440 -4453.1372 -4541.9227 -274.0833 28.2899 99.5304 -34.2383 0 -891.2818063 5.42E-9 8.265E-6 4.1381945,-2.6617334,-1.4764611,4.3283793,7.7042671,0.2972909 C01 [X(C19H30O2)] 0.2711594 -0.0770811 -0.6746035 @ 0.000001422 0.000003686 -0.000023262 -0.000026941 -0.000016983 0.000000313 -0.000000143 0.000002642 -0.000000114 0.000001864 -0.000000144 0.000002604 0.000000473 0.000001369 0.000006389 -0.000000093 0.000002159 -0.000003225 0.000000268 -0.000001499 -0.000005059 0.000002522 0.000001284 0.000001349 -0.000008189 0.000002343 0.000004511 -0.000001971 0.000001630 -0.000006500 0.000003226 0.000000438 0.000005839 0.000009527 0.000002324 -0.000001331 -0.000010165 -0.000000070 -0.000013485 0.000000971 0.000012603 0.000007185 0.000018369 0.000006386 0.000012229 -0.000008363 -0.000007159 0.000006160 0.000028605 -0.000003809 0.000014008 0.000010993 0.000038374 0.000014647 -0.000039141 -0.000017993 -0.000024045 -0.000001004 -0.000019547 0.000011004 0.000003047 -0.000015772 0.000015164 -0.000000944 0.000001681 0.000002418 0.000001624 0.000001098 -0.000005075 -0.000000493 0.000000181 -0.000001845 -0.000000422 0.000000322 0.000005060 0.000000361 -0.000000714 -0.000001492 -0.000002179 -0.000001406 0.000005706 0.000000550 0.000000922 -0.000005644 0.000000105 0.000002655 0.000001645 -0.000001566 0.000001143 0.000003259 0.000001363 -0.000000761 -0.000003952 -0.000000234 0.000000776 -0.000002861 0.000000644 0.000001127 0.000003556 0.000001310 -0.000001091 0.000005738 -0.000003865 -0.000003707 -0.000003317 0.000000568 0.000002317 -0.000006189 0.000000078 0.000003764 -0.000000473 -0.000001151 -0.000000487 -0.000007426 -0.000001295 0.000007190 -0.000002095 -0.000000986 -0.000000034 0.000003922 -0.000001349 -0.000005459 -0.000001385 -0.000002442 0.000000315 0.000005080 0.000003680 -0.000000501 -0.000003207 0.000002319 0.000002602 0.000003876 0.000007318 0.000002840 -0.000008074 0.000001183 -0.000004616 -0.000000200 0.000006350 0.000000326 0.000006324 0.000002258 -0.000007939 -0.000006245 0.000001725 -0.000003268 -0.000004943 0.000002334 0.000005614 -0.000003746 -0.000002123 0.000002846 -0.000002794 260.20209999999986 AuxInfo=1/0/N:12,20,21,10,8,6,4,3,5,7,9,13,14,15,16,18,11,17,19,2,1/E:(2,3)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;;s1s2s18;s18;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000229143 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:12,20,21,10,8,6,4,3,5,7,9,13,14,15,16,18,11,17,19,2,1/E:(2,3)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;;s1s2s18;s18;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19047.inp" -scrdir="/scratch/" chk=000229143-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229143 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000037 0.069464 0.024089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.1322322385 270 624 270 80 80 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 51 51 51 1.00e+00 60 F C19H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:12,20,21,10,8,6,4,3,5,7,9,13,14,15,16,18,11,17,19,2,1/E:(2,3)(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.1/rA:51OO1CCCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;;s1s2s18;s18;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0525746 0.0527201 0.0519523 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= 17391 NPrTT= 86436 LenC2= 11909 LenP2D= 36448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 242 242 242 242 242 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.736327810536 -890.763020577396 -0.026692766859 -891.047529272745 -0.284508695349 -890.071303294489 0.976225978256 -891.197799734805 -1.126496440316 -891.276087904551 -0.078288169746 -891.281210259102 -0.005122354551 -891.281641426041 -0.000431166939 -891.281711149453 -0.000069723412 -891.281717404942 -0.000006255489 -891.281717495361 -0.000000090419 -891.281719750196 -0.000002254835 -891.281718704365 0.000001045831 -891.281719904947 -0.000001200583 -891.281719944751 -0.000000039804 -891.281719945814 -0.000000001062 -891.281719945830 -0.000000000016 -891.281719945832 -0.000000000002 -891.281719946 18 8.865122292110e+02 -5.038506914245e+03 1.777580732850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241048 IEndB= 241048 NGot= 402653184 MDV= 402501947 LenX= 402501947 LenY= 402428606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.51D+02 1.08D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.03D+02 2.79D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.52D-01 5.00D-02. 152 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.01D-05 9.69D-04. 68 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 9.94D-09 5.85D-06. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 6.12D-13 6.77D-08. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 5.61D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 685 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.026 -24.122 161.786 4.117 1.407 185.737 406.269 -51.261 257.333 10.686 -0.070 385.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4518.800S Sat Jan 6 01:05:32 2018 -18.81606 -18.76473 -10.03187 -9.96877 -9.92305 -9.91263 -9.90867 -9.90685 -9.90514 -9.90452 -9.89674 -9.89460 -9.89076 -9.88769 -9.88765 -9.88558 -9.88537 -9.88442 -9.88345 -9.88294 -9.87715 -1.01271 -0.94259 -0.78242 -0.73817 -0.72980 -0.71717 -0.69814 -0.67912 -0.67313 -0.64381 -0.62169 -0.61274 -0.58657 -0.55886 -0.55441 -0.53026 -0.51766 -0.51008 -0.50635 -0.50140 -0.45391 -0.43622 -0.42670 -0.42249 -0.41372 -0.41034 -0.40009 -0.39669 -0.38622 -0.38246 -0.37860 -0.37581 -0.36865 -0.36010 -0.35546 -0.35427 -0.34545 -0.33995 -0.33551 -0.32931 -0.32369 -0.32024 -0.31070 -0.30771 -0.30300 -0.30005 -0.29772 -0.29355 -0.29111 -0.28514 -0.28068 -0.27959 -0.27519 -0.27263 -0.26947 -0.25574 -0.22800 -0.22672 -0.20462 -0.05910 -0.03933 -0.01944 0.05842 0.08403 0.08709 0.08991 0.09158 0.09520 0.09956 0.10610 0.10972 0.11312 0.12173 0.12388 0.12912 0.13480 0.13951 0.14221 0.14912 0.15003 0.15335 0.15807 0.16005 0.16073 0.16680 0.16934 0.17069 0.17289 0.17684 0.17930 0.18148 0.18255 0.18371 0.18649 0.19382 0.19634 0.19806 0.19931 0.20796 0.21204 0.21464 0.21786 0.23128 0.23507 0.23679 0.24189 0.24205 0.24363 0.25427 0.26010 0.26682 0.27402 0.28095 0.28254 0.28976 0.29534 0.29940 0.30193 0.30451 0.30761 0.31045 0.31482 0.32037 0.32433 0.33290 0.33390 0.33798 0.33937 0.34413 0.34939 0.35828 0.36190 0.36862 0.37120 0.38140 0.38231 0.39148 0.39633 0.40144 0.40454 0.40684 0.42036 0.42162 0.43057 0.43851 0.44635 0.45003 0.46335 0.46508 0.46981 0.47857 0.48658 0.49559 0.50254 0.50746 0.51435 0.52222 0.52854 0.53755 0.55589 0.56125 0.57344 0.59134 0.60066 0.62161 0.64306 0.64706 0.68168 0.70397 0.72562 0.73753 0.75009 0.76975 0.77730 0.79826 0.82536 0.84277 0.86377 0.88226 0.89446 0.90213 0.92046 0.92438 0.94018 0.95254 0.95928 0.97087 0.97627 0.98626 0.99265 1.00062 1.01023 1.02227 1.03152 1.03475 1.03715 1.05138 1.05485 1.07999 1.08571 1.08612 1.09120 1.09745 1.11468 1.12217 1.13053 1.13903 1.15398 1.15770 1.16763 1.17139 1.17880 1.18063 1.19023 1.19510 1.22414 1.25169 1.27849 1.30062 1.32156 1.35479 1.37870 1.43213 1.44512 1.47990 1.55122 1.69836 1.73770 22.32730 22.39816 22.49188 22.53098 22.55880 22.56982 22.57730 22.59210 22.61848 22.62259 22.63861 22.65523 22.65854 22.67574 22.68404 22.69128 22.69523 22.71498 22.78397 41.51895 41.54404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290356 -0.225822 -0.388757 -0.379973 -0.363818 -0.373228 -0.389905 -0.352892 -0.571892 -0.356720 0.514476 -0.696406 -0.417695 -0.385045 -0.325380 -0.412647 0.348029 -0.183291 0.224739 -0.688233 -0.684462 0.194417 0.196066 0.192489 0.191585 0.193986 0.191625 0.190312 0.189564 0.208941 0.212077 0.187943 0.187334 0.205955 0.208601 0.195071 0.194744 0.209727 0.215164 0.209560 0.234630 0.236225 0.299538 0.252396 0.243797 0.236848 0.214013 0.223339 0.228658 0.222637 0.232036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.290356 -0.225822 0.001726 0.004102 0.021794 0.006648 0.031113 0.022385 -0.157336 0.033096 0.514476 -0.061955 -0.183065 -0.148821 -0.025843 -0.160251 0.348029 0.060506 0.224739 -0.014032 -0.001132 0.00000 2.87439490e-01 1.14171959e-01 6.62524490e-01 3.16026364e+02 -2.41219998e+01 1.61786340e+02 4.11727732e+00 1.40667291e+00 1.85736987e+02 -9.9747 -7.6690 -0.0014 0.0016 0.0019 3.0438 5.0775 11.1306 16.9197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6039 10.6800 16.5554 27.3148 30.3625 39.3203 46.7343 69.1768 76.8834 87.2759 111.4205 116.8691 138.2294 139.6028 142.2499 148.4877 195.3435 212.2954 226.8401 230.2191 234.7773 261.2928 276.6616 299.7610 312.5050 349.0494 371.8488 391.3311 403.7964 410.8788 461.8103 471.0677 528.9342 571.9611 620.0345 654.5871 698.0797 719.4134 720.7128 725.2179 737.5987 743.0278 765.8028 807.0790 813.8132 823.9901 838.1115 854.4456 878.1624 887.1244 910.9689 927.4993 946.4765 957.7647 962.8349 979.9974 989.7981 992.6830 1008.5584 1009.8217 1035.3250 1051.3146 1068.4077 1070.1838 1076.5103 1079.9377 1081.6921 1098.8148 1113.8449 1120.1264 1125.4500 1147.3119 1177.2576 1184.3011 1194.9456 1208.6198 1213.7175 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3.5804 1.2766 4.0717 1.3923 1.5840 1.2455 1.9057 2.7542 1.1653 1.2216 1.3834 1.4250 1.3850 4.2132 4.1433 1.4417 1.9023 3.5384 3.1011 2.7032 1.7918 2.2439 2.1738 2.2283 1.6023 2.4800 2.6549 1.2437 2.4112 1.7786 1.8216 1.3685 1.2721 1.5069 2.7650 1.3353 1.3459 1.1989 1.0523 1.3345 1.0939 1.1189 1.1316 1.3060 1.2785 1.3792 1.4346 1.6383 1.5428 1.6968 1.6364 1.2431 5.0002 1.2172 1.2049 3.0318 1.0741 1.0730 1.0458 1.0650 1.0829 1.0844 1.0482 1.0647 1.0608 1.0491 1.0877 1.0936 1.3353 1.4306 1.2474 7.1183 6.5439 9.8107 1.0586 1.0586 1.0590 1.0593 1.0590 1.0590 1.0587 1.0365 1.0597 1.0962 1.0342 1.0978 1.0354 1.1002 1.1020 1.1029 1.1045 1.0850 1.1047 1.1046 1.1007 1.0993 1.1007 1.1004 1.1007 1.0996 1.0898 1.0906 1.0953 1.0941 0.0001 0.0003 0.0006 0.0014 0.0025 0.0018 0.0044 0.0065 0.0164 0.0089 0.0184 0.0191 0.0363 0.0260 0.0588 0.0258 0.0243 0.0805 0.0528 0.0356 0.0660 0.1505 0.1151 0.1849 0.2580 0.2409 0.2562 0.3366 0.2957 0.2987 0.4154 0.4037 0.4887 0.7616 1.3078 1.0415 1.5818 1.3166 0.3246 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