Gaussian 09 GINC-KIMIK2065 CBGUSER 000202995 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:19,11,12,8,13,7,16,18,9,6,15,14,3,5,17,10,4,2,1/CRV:7.3,8.3,11.3,12.3,15.3,16.3/rA:42ONCCCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s5;s2;s4;s8;s9s11;s7;s10s13;s10;s14;s1s15;s16s17;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32694.inp" -scrdir="/scratch/" chk=000202995.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 000202995 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 17 19 4 5 9 4 6 7 20 10 21 6 8 22 23 24 13 25 26 11 27 28 12 29 30 14 15 12 31 32 33 34 14 35 36 16 17 37 18 38 18 39 40 41 42 1.3817 1.4463 1.5119 1.5051 1.5002 1.5649 1.5456 1.5308 1.1154 1.5187 1.1187 1.5522 1.5349 1.1255 1.0998 1.1013 1.532 1.1061 1.1087 1.5312 1.1057 1.11 1.5344 1.1129 1.1116 1.413 1.3955 1.5319 1.1063 1.1057 1.1087 1.1047 1.5022 1.1111 1.1078 1.3986 1.4077 1.0892 1.3993 1.0896 1.3978 1.0829 1.0975 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 5 4 4 4 6 6 7 2 2 2 3 3 10 2 2 2 6 6 8 3 3 3 5 5 23 3 3 3 13 13 25 5 5 5 11 11 27 2 2 2 12 12 29 4 4 14 8 8 8 12 12 31 9 9 9 11 11 33 7 7 7 14 14 35 10 10 13 10 10 17 14 14 18 1 1 15 16 16 17 1 1 1 40 40 41 1 2 2 2 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 18 18 18 19 19 19 19 19 19 19 5 9 9 6 7 20 7 20 20 3 10 21 10 21 21 6 8 22 8 22 22 5 23 24 23 24 24 13 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 15 15 12 31 32 31 32 32 11 33 34 33 34 34 14 35 36 35 36 36 13 16 16 17 37 37 18 38 38 15 18 18 17 39 39 40 41 42 41 42 42 117.6767 103.8043 110.3656 114.8715 105.4612 112.8786 107.8582 113.9178 108.5793 107.9299 106.4908 107.473 110.8559 115.6448 109.2185 107.1631 106.5662 114.8706 104.5073 114.1617 108.3564 107.8032 105.3145 112.3384 110.747 110.9996 111.2196 106.3215 111.9921 109.9989 109.2938 110.043 109.3383 105.991 113.4182 109.475 108.37 110.3433 108.9558 105.9892 111.2592 106.3533 112.7931 109.6856 109.3068 107.299 122.4795 117.7827 119.724 109.5199 110.3797 110.0905 110.2589 110.3784 106.172 110.166 109.6849 109.8085 109.9434 110.791 106.3748 111.3864 110.0633 109.6361 108.8002 110.9244 105.8802 120.638 119.7131 119.6425 119.3002 121.198 119.4739 121.3962 119.7906 118.8132 112.5632 125.5972 121.8384 118.0271 120.0401 121.9326 101.8422 110.3705 110.3628 110.9527 111.0049 111.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 2 2 3 3 21 21 2 2 2 8 8 8 22 22 22 2 2 2 6 6 6 22 22 22 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 4 4 15 15 4 4 14 14 8 8 8 31 31 31 32 32 32 7 7 35 35 36 36 10 10 13 13 10 10 37 37 14 14 38 38 1 1 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 15 18 40 41 42 3 10 21 3 10 21 6 8 22 6 8 22 12 29 30 12 29 30 2 10 21 2 10 21 2 10 21 5 23 24 5 23 24 5 23 24 13 25 26 13 25 26 13 25 26 14 15 14 15 14 15 3 23 24 3 23 24 3 23 24 11 27 28 11 27 28 11 27 28 14 35 36 14 35 36 14 35 36 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 13 16 13 16 17 37 17 37 9 33 34 9 33 34 9 33 34 10 16 10 16 10 16 18 38 18 38 1 18 1 18 17 39 17 39 16 39 16 39 -178.9296 1.4562 179.4027 61.5238 -62.6616 -32.9003 91.5977 -151.5954 90.6852 -144.8168 -28.0099 35.1794 162.6668 -79.4255 -85.4111 42.0763 159.984 -166.7056 73.8973 -43.4543 -49.7936 -169.1906 73.4577 18.2006 -101.1055 137.963 143.1801 23.874 -97.0575 -97.6757 143.0182 22.0867 3.2553 124.201 -117.0776 -121.0736 -0.128 118.5934 118.6369 -120.4174 -1.6961 -52.5898 -175.2957 68.7268 67.6541 -55.0519 -171.0293 -171.6924 65.6017 -50.3758 -117.5705 63.7868 1.1953 -177.4474 123.2297 -55.413 -23.7963 -145.6141 96.2248 -151.7021 86.4801 -31.6809 88.1704 -33.6474 -151.8085 -43.4329 -167.1438 77.6871 80.0992 -43.6117 -158.7809 -159.464 76.8251 -38.344 55.8248 -64.9383 178.9832 178.5057 57.7426 -58.3359 -65.4662 173.7707 57.6923 52.3397 -69.2348 173.8772 175.575 54.0005 -62.8875 -68.4504 169.9751 53.087 59.2563 -61.8954 -178.4537 176.6477 55.496 -61.0623 -65.9669 172.8813 56.323 2.5923 -178.3323 -178.7905 0.2849 178.5118 -3.4172 -0.1697 177.9013 -60.2982 60.699 177.9935 61.349 -177.6538 -60.3593 178.3379 -60.6649 56.6295 -30.8794 150.0445 90.6215 -88.4546 -153.2989 27.625 -0.1053 179.9519 178.9795 -0.9633 -179.7599 -0.1291 2.1354 -178.2339 -0.1851 179.9463 179.7582 -0.1104 179.8852 -0.2488 0.3045 -179.8295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 11723 LenP2D= 38175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.42D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00523 0.00544 0.00620 0.00721 0.01074 0.01101 0.01184 0.01419 0.01580 0.01919 0.02034 0.02055 0.02080 0.02103 0.02109 0.02112 0.02272 0.02598 0.02900 0.03051 0.03661 0.03895 0.03968 0.04066 0.04257 0.04483 0.04607 0.04645 0.04850 0.05004 0.05206 0.05329 0.05376 0.05559 0.05812 0.05841 0.05950 0.06226 0.06757 0.07001 0.07188 0.07349 0.07795 0.07830 0.07877 0.08176 0.08368 0.08474 0.08994 0.09281 0.09378 0.09940 0.10208 0.10589 0.11873 0.11896 0.12430 0.13999 0.15745 0.15963 0.16000 0.16004 0.16046 0.16268 0.16625 0.17151 0.18850 0.19749 0.22334 0.22548 0.23558 0.23848 0.24678 0.25368 0.25620 0.26399 0.27197 0.27399 0.27701 0.28102 0.28164 0.28529 0.28987 0.29719 0.30183 0.30540 0.31196 0.31399 0.31660 0.32023 0.32273 0.32344 0.32473 0.32518 0.32674 0.32741 0.32792 0.32870 0.33002 0.33018 0.33068 0.33176 0.33214 0.33693 0.33922 0.33977 0.34229 0.34400 0.34842 0.34937 0.35663 0.39423 0.39793 0.41453 0.44238 0.45211 0.45613 0.48244 0.50055 RFO step: Lambda=-2.61514148D-07. 1 2 3 0.00113627 0.00000103 0.00000000 0.00000251 0.00000243 0.00000243 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 2.66214 2.76368 2.84311 2.84456 2.82090 2.97842 2.96002 2.91793 2.09239 2.90043 2.09290 2.96866 2.91402 2.09461 2.08895 2.08965 2.91506 2.09290 2.09548 2.92070 2.09270 2.09358 2.90981 2.09122 2.11664 2.69356 2.66742 2.91881 2.09640 2.09092 2.09280 2.09157 2.87916 2.09871 2.09143 2.67344 2.66836 2.06794 2.66795 2.07411 2.67819 2.06765 2.07915 2.09405 2.09417 2.04830 1.79047 1.94540 1.98551 1.81523 1.97551 1.87333 2.01881 1.89352 1.88134 1.83800 1.93752 1.88193 1.99483 1.92705 1.88189 1.84188 1.97490 1.84352 2.03675 1.87316 1.88218 1.82853 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1.94593 1.94609 1.91306 1.91275 1.90894 -3.14006 0.00496 3.13834 1.06623 -1.07302 -0.72285 1.44491 -2.78081 1.40910 -2.70633 -0.64885 0.70158 2.94828 -1.27961 -1.40244 0.84426 2.89955 -2.97661 1.19456 -0.86197 -0.96194 -3.07396 1.15269 0.46211 -1.66900 2.48911 2.66746 0.53636 -1.58872 -1.54235 2.60974 0.48466 -0.03154 2.06706 -2.12816 -2.20915 -0.11055 1.97742 1.95846 -2.22612 -0.13816 -0.96516 -3.10420 1.13940 1.12714 -1.01190 -3.05149 -3.03388 1.11026 -0.92932 -2.16396 0.99955 -0.08836 3.07516 2.06163 -1.05804 -0.40878 -2.52253 1.68304 -2.61888 1.55055 -0.52706 1.55159 -0.56217 -2.63978 -0.82336 -2.98231 1.27662 1.31903 -0.83992 -2.86417 -2.85605 1.26818 -0.75607 0.91871 -1.19905 3.06106 3.05513 0.93738 -1.08570 -1.18621 2.97922 0.95615 0.91586 -1.18464 3.04650 3.05530 0.95481 -1.09724 -1.18405 2.99864 0.94659 1.05084 -1.04756 -3.10372 3.13216 1.03375 -1.02241 -1.11151 3.07327 1.01711 0.06142 -3.10427 -3.10252 0.01498 3.11062 -0.05851 -0.00979 3.10427 -1.02091 1.07180 -3.13363 1.09292 -3.09756 -1.01980 -3.14102 -1.04831 1.02945 -0.47516 2.69095 1.63971 -1.47736 -2.61931 0.54680 -0.00914 3.13394 3.10857 -0.03154 -3.14010 -0.00177 0.02880 -3.11605 -0.00222 3.13738 3.13789 -0.00570 -3.13744 0.00618 0.00773 -3.13184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000021 0.006810 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.720673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 17 19 4 5 9 4 6 7 20 10 21 6 8 22 23 24 13 25 26 11 27 28 12 29 30 14 15 12 31 32 33 34 14 35 36 16 17 37 18 38 18 39 40 41 42 1.4087 1.4625 1.5045 1.5053 1.4928 1.5761 1.5664 1.5441 1.1072 1.5348 1.1075 1.5709 1.542 1.1084 1.1054 1.1058 1.5426 1.1075 1.1089 1.5456 1.1074 1.1079 1.5398 1.1066 1.1201 1.4254 1.4115 1.5446 1.1094 1.1065 1.1075 1.1068 1.5236 1.1106 1.1067 1.4147 1.412 1.0943 1.4118 1.0976 1.4172 1.0942 1.1002 1.1081 1.1082 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 4 4 5 4 4 4 6 6 7 2 2 2 3 3 10 2 2 2 6 6 8 3 3 3 5 5 23 3 3 3 13 13 25 5 5 5 11 11 27 2 2 2 12 12 29 4 4 14 8 8 8 12 12 31 9 9 9 11 11 33 7 7 7 14 14 35 10 10 13 10 10 17 14 14 18 1 1 15 16 16 17 1 1 1 40 40 41 1 2 2 2 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 18 18 18 19 19 19 19 19 19 19 5 9 9 6 7 20 7 20 20 3 10 21 10 21 21 6 8 22 8 22 22 5 23 24 23 24 24 13 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 15 15 12 31 32 31 32 32 11 33 34 33 34 34 14 35 36 35 36 36 13 16 16 17 37 37 18 38 38 15 18 18 17 39 39 40 41 42 41 42 42 117.3588 102.5864 111.4634 113.7614 104.0049 113.1881 107.3338 115.6695 108.4908 107.7928 105.3098 111.0115 107.8266 114.2953 110.4121 107.8246 105.532 113.1534 105.626 116.6969 107.3242 107.8411 104.7668 112.1207 110.8545 110.7954 111.2842 107.0936 111.8012 109.8313 109.0288 110.1166 108.9968 106.9334 113.0587 108.8813 108.4331 110.8797 108.463 106.9122 110.9684 107.5673 112.6612 110.524 107.9378 107.1253 122.8293 117.5763 119.5823 109.5735 110.4628 109.8766 109.1979 110.8933 106.8036 109.6138 109.189 109.4683 109.7216 110.9842 107.8265 111.9328 109.1419 110.192 109.4508 110.0091 105.9296 121.1577 118.5333 120.2946 121.1191 119.851 119.0115 122.2095 118.8958 118.8946 115.4808 124.59 119.9289 118.6213 119.8313 121.5473 105.1877 111.4965 111.5076 109.6047 109.5846 109.371 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 2 2 3 3 21 21 2 2 2 8 8 8 22 22 22 2 2 2 6 6 6 22 22 22 3 3 3 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 4 4 15 15 4 4 14 14 8 8 8 31 31 31 32 32 32 7 7 35 35 36 36 10 10 13 13 10 10 37 37 14 14 38 38 1 1 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 15 18 40 41 42 3 10 21 3 10 21 6 8 22 6 8 22 12 29 30 12 29 30 2 10 21 2 10 21 2 10 21 5 23 24 5 23 24 5 23 24 13 25 26 13 25 26 13 25 26 14 15 14 15 14 15 3 23 24 3 23 24 3 23 24 11 27 28 11 27 28 11 27 28 14 35 36 14 35 36 14 35 36 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 13 16 13 16 17 37 17 37 9 33 34 9 33 34 9 33 34 10 16 10 16 10 16 18 38 18 38 1 18 1 18 17 39 17 39 16 39 16 -179.8771 0.3232 179.7686 61.0454 -61.5266 -41.4096 82.7922 -159.3058 80.6905 -155.1077 -37.2057 40.2212 168.9768 -73.2732 -80.3054 48.4502 166.2002 -170.6001 68.3919 -49.4405 -55.2004 -176.2084 65.9592 26.4444 -95.6589 142.5827 152.7808 30.6775 -91.0809 -88.407 149.4897 27.7313 -1.7589 118.4713 -121.8996 -126.5178 -6.2875 113.3415 112.2696 -127.5002 -7.8712 -55.317 -177.8668 65.2676 64.549 -58.0007 -174.8664 -173.8636 63.5866 -53.2791 -123.9301 57.3459 -5.0018 176.2743 118.1666 -60.5573 -23.4651 -144.5738 96.3889 -150.0889 88.8024 -30.2349 88.8404 -32.2683 -151.3056 -47.2215 -170.9303 73.089 75.5327 -48.1761 -164.1568 -163.6699 72.6213 -43.3594 52.7241 -68.5916 175.4834 175.111 53.7952 -62.1298 -67.8791 170.8052 54.8801 52.475 -67.8684 174.5499 175.0776 54.7341 -62.8476 -67.8184 171.8382 54.2565 60.248 -59.9726 -177.8011 179.4969 59.2763 -58.5522 -63.652 176.1274 58.2989 3.5333 -177.8432 -177.7674 0.8562 178.2138 -3.3635 -0.5532 177.8695 -58.4722 61.4233 -179.5115 62.6387 -177.4659 -58.4006 -179.937 -60.0415 59.0237 -27.313 154.0875 93.8243 -84.7752 -150.176 31.2245 -0.5251 179.5499 178.1107 -1.8143 -179.9211 -0.1114 1.6433 -178.547 -0.1283 179.7458 179.7967 -0.3291 -179.7591 0.369 0.4495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:19,11,12,8,13,7,16,18,9,6,15,14,3,5,17,10,4,2,1/CRV:7.3,8.3,11.3,12.3,15.3,16.3/rA:42ONCCCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s5;s2;s4;s8;s9s11;s7;s10s13;s10;s14;s1s15;s16s17;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.094127 0.000000 6.190826 2.465381 0.000000 4.810950 1.511946 1.564888 0.000000 6.043715 1.505094 2.462833 2.374288 0.000000 6.874474 2.450920 1.545576 2.475326 1.552241 0.000000 6.371259 3.750800 1.530782 2.579693 3.605375 2.578861 0.000000 7.116055 2.562102 3.815890 3.782281 1.534893 2.591475 5.017226 0.000000 5.991730 1.500244 3.228300 2.472950 2.532865 3.223599 4.701591 2.952182 0.000000 3.617068 2.443620 2.610060 1.518689 3.125401 3.437743 2.875640 4.580487 3.688816 0.000000 7.783522 2.959884 4.318209 4.233723 2.562918 3.319243 5.736467 1.531185 2.514341 5.336731 0.000000 6.925835 2.504874 4.395667 3.830113 2.936396 3.884724 5.887317 2.501790 1.534387 4.915815 1.531949 0.000000 5.662040 3.991908 2.539003 2.994612 3.722938 3.153834 1.531951 5.162990 5.272212 2.533046 6.194771 6.355307 0.000000 4.160298 3.542960 2.962930 2.570512 3.721425 3.712916 2.506337 5.204195 4.896086 1.412967 6.196395 6.042517 1.502172 0.000000 2.320180 2.985312 3.885460 2.495925 3.971931 4.630516 4.244272 5.232045 4.026980 1.395518 5.880403 5.166591 3.809268 2.428846 0.000000 3.706811 4.688119 4.360674 3.842496 4.889454 5.038170 3.754174 6.287049 6.064243 2.431412 7.367516 7.155142 2.508185 1.398647 2.798153 0.000000 1.381712 4.289682 5.028042 3.795638 5.081892 5.742073 5.068759 6.311826 5.399849 2.419030 7.110648 6.445766 4.286896 2.784992 1.407664 2.397886 0.000000 2.472117 5.015472 5.244696 4.345874 5.490896 5.936294 4.898069 6.797267 6.298974 2.828136 7.792216 7.352520 3.806498 2.439927 2.451791 1.399264 1.397793 0.000000 1.446278 6.458269 7.442462 6.147620 7.287709 8.105811 7.443386 8.339840 7.415646 4.834021 9.104935 8.297385 6.554205 5.080396 3.658729 4.266960 2.420172 2.870902 0.000000 6.898187 3.016201 1.115385 2.182542 3.196363 2.175184 2.153751 4.327516 3.276425 3.449468 4.469445 4.478578 3.481250 3.927064 4.599503 5.305899 5.818969 6.135750 8.199516 0.000000 4.890651 2.177546 2.202901 1.118665 3.326709 3.342449 3.140557 4.587296 2.528036 2.135532 4.727363 4.048796 3.787428 3.280074 2.723043 4.438041 4.052088 4.770970 6.268874 2.311061 0.000000 5.557772 2.093036 2.936057 2.714584 1.125515 2.185552 3.684628 2.163115 3.416683 2.882360 3.482895 3.815014 3.328399 3.204697 3.675792 4.176849 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8.448067 9.360927 4.789186 4.651627 4.934680 5.693409 4.352748 7.064493 6.994836 4.361992 3.812581 2.511828 2.476853 2.519392 2.547855 1.789414 0.000000 6.210628 4.252795 2.865236 3.495956 3.579022 2.902730 2.176352 4.868389 5.474463 3.110694 6.009522 6.413298 1.110588 2.163710 4.346297 3.025325 4.833449 4.304074 7.048767 3.866387 4.419399 3.104633 2.254170 3.847641 2.475225 3.084556 4.835895 5.377032 6.120196 5.441621 5.961874 6.933294 6.772487 7.353250 0.000000 6.257516 5.221011 3.513365 4.039519 4.961441 4.204079 2.187008 6.395769 6.365482 3.426154 7.395688 7.553528 1.106739 2.167979 4.589447 2.691490 4.859655 4.085434 6.952394 4.320936 4.642544 4.556738 3.781232 5.087941 2.542804 2.479705 6.496904 6.896112 6.785994 6.258118 7.293685 8.398142 7.925940 8.420192 1.770017 0.000000 2.568366 2.801984 4.250137 2.699113 3.907227 4.825164 4.945851 4.931916 3.724260 2.174313 5.512840 4.678039 4.739666 3.444378 1.094304 3.892087 2.165675 3.434562 4.026976 4.828226 2.728976 3.698493 5.432193 5.652850 6.013386 5.009503 5.846923 4.751039 3.427322 4.545506 6.101058 6.350798 4.357340 5.487780 5.191903 5.550141 0.000000 4.659089 5.735494 5.003645 4.763762 5.636775 5.547239 4.163370 6.996985 7.118296 3.434187 8.205002 8.201353 2.736963 2.169506 3.895654 1.097570 3.425180 2.166887 4.956083 5.974251 5.361715 4.853724 5.193461 6.615044 4.845132 4.344641 7.221341 7.119834 7.377945 7.384442 8.424889 9.123053 8.243930 9.183234 3.100706 2.470473 4.989632 0.000000 2.798696 6.175269 6.335663 5.475670 6.438028 6.886365 5.939469 7.647984 7.533578 3.942662 8.809017 8.506177 4.722964 3.457038 3.450756 2.174228 2.197353 1.094153 2.592605 7.268465 5.873806 5.588440 6.791495 7.983067 6.847727 5.984139 8.101153 7.444020 7.537220 8.101856 9.290718 9.637656 8.244747 9.480681 5.110788 4.768844 4.350304 2.486483 0.000000 2.047549 7.139143 8.322932 6.943257 7.852295 8.826143 8.489403 8.705638 8.159741 5.732847 9.570920 8.845032 7.643488 6.133403 4.432771 5.365272 3.331796 3.962179 1.100239 9.072434 7.016353 7.179595 9.083125 9.808835 9.549912 8.444755 9.444431 8.156603 7.802299 9.037593 10.327115 10.208352 8.207819 9.660202 8.044770 8.000525 4.498430 6.052936 3.686404 0.000000 2.134127 6.783875 7.712162 6.531420 7.181510 8.064534 7.713555 8.078948 8.032174 5.141396 9.173908 8.720945 6.626743 5.202745 4.090250 4.223034 2.776587 2.873591 1.108124 8.610084 6.861937 6.330136 8.118892 9.114485 8.695874 7.822783 8.650194 7.564704 7.909275 8.847871 9.887052 9.828398 8.168563 9.665135 6.878070 6.912622 4.518899 4.747286 2.388215 1.804611 0.000000 2.134311 7.078165 7.729138 6.523756 7.726321 8.414595 7.585696 8.826131 8.214132 5.145608 9.776057 9.141184 6.648578 5.211419 4.093905 4.229558 2.780205 2.876203 1.108186 8.505872 6.603342 7.016491 8.563917 9.454374 8.610896 7.435698 9.487639 8.467392 7.917601 8.930319 10.382656 10.550769 8.696245 9.997960 7.170765 6.798367 4.532323 4.753992 2.382642 1.804437 1.808490 0.000000 0.6043119 0.2518245 0.2003079 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= 230 230 231 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 11713 LenP2D= 38060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 233 233 233 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -790.145617013242 -790.249502598855 -0.103885585613 -790.471017724319 -0.221515125463 -790.471133209367 -0.000115485049 -790.488265561915 -0.017132352547 -790.488873806535 -0.000608244621 -790.488898101766 -0.000024295230 -790.488903624823 -0.000005523058 -790.488784940631 0.000118684192 -790.488785084776 -0.000000144145 -790.488785561139 -0.000000476364 -790.488785847188 -0.000000286049 -790.488785869739 -0.000000022551 -790.488785870381 -0.000000000642 -790.488785870445 -0.000000000065 -790.488785870498 -0.000000000052 -790.488785870511 -0.000000000014 -790.488785871 17 7.869320428527e+02 -4.815912632475e+03 1.749947745386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13100061e-02 4.02127076e-01 1.33099333e-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 8 7 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 0.001981779 -0.011113367 -0.003439843 -0.011297798 -0.002005347 -0.011272993 -0.005575997 0.002778141 -0.009877841 0.001328782 -0.005614558 0.000371965 0.010321732 0.001825511 0.007675996 -0.002345635 -0.000207752 0.001434836 0.000390451 0.008361710 -0.004798300 0.003727881 -0.005206987 0.008868572 0.007815680 -0.006365654 0.002173858 -0.002215594 0.006295665 -0.004853119 -0.005354852 -0.001926526 0.001334433 -0.000224190 -0.004595654 -0.003655308 -0.003558531 0.008037730 0.004051417 0.000110897 0.005156238 0.000995713 0.001948225 0.004761494 0.003235502 0.003727351 0.001897910 0.002518668 -0.010974895 -0.008920112 -0.007648388 0.004246964 0.001846013 0.002868897 -0.005030587 -0.010935662 -0.006204847 0.002945889 -0.000834228 0.003587135 -0.003336390 -0.003365020 0.008045140 -0.007478480 0.001306214 -0.005386544 0.001103756 0.002550476 0.002746026 -0.003095625 -0.001125162 -0.000993723 -0.001653315 0.000366607 0.000347025 0.001757073 -0.000304694 0.000348310 0.001038713 0.002282151 0.000336939 -0.001323131 -0.000742591 -0.001283440 -0.002796346 0.002641700 0.000330555 -0.003258970 0.002955427 -0.001755067 -0.000326646 0.000958866 -0.002375820 -0.000450618 0.000004538 0.001146371 0.000937201 0.001660754 0.000632607 -0.000755103 0.000194463 -0.002297031 -0.001825310 0.001782047 -0.000521170 0.000361888 -0.001333213 0.000448384 -0.000113540 -0.002306032 -0.001321351 0.000893973 0.004642358 0.001932028 0.007421362 -0.000502927 0.002299090 0.007903365 -0.000981290 0.002619423 0.004551534 0.001186389 0.008471972 0.008477054 0.004894374 -0.001136077 0.011297798 0.004465873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.496715100335 -790.496901099510 -0.000185999175 -790.496900903047 0.000000196462 -790.497160278728 -0.000259375680 -790.497160629827 -0.000000351100 -790.497160655604 -0.000000025776 -790.497161011497 -0.000000355893 -790.497161023394 -0.000000011898 -790.497161023687 -0.000000000293 -790.497161023786 -0.000000000099 -790.497161023761 0.000000000025 -790.497161024 11 7.863630076032e+02 -4.796226791335e+03 1.740408309796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.780173 -13.974726 -9.949867 -9.942863 -9.917001 -9.910338 -9.907318 -9.898377 -9.896318 -9.895394 -9.894292 -9.893775 -9.890726 -9.888839 -9.885768 -9.884113 -9.884014 -9.883480 -9.881454 -0.955020 -0.841554 -0.770276 -0.729448 -0.710828 -0.689180 -0.675634 -0.667020 -0.645463 -0.614257 -0.611552 -0.563793 -0.549104 -0.544923 -0.524938 -0.517753 -0.473990 -0.465993 -0.457407 -0.436445 -0.427431 -0.411082 -0.408957 -0.403121 -0.397821 -0.388714 -0.381113 -0.375971 -0.366902 -0.360794 -0.354982 -0.347537 -0.340747 -0.335213 -0.329891 -0.320279 -0.313653 -0.307827 -0.304715 -0.301777 -0.281652 -0.271865 -0.269972 -0.265211 -0.263448 -0.256372 -0.255496 -0.249337 -0.208616 -0.177112 -0.155879 -0.029765 -0.011377 0.053128 0.076315 0.078839 0.093385 0.099205 0.100398 0.103858 0.108239 0.113137 0.116878 0.121533 0.132021 0.136904 0.140320 0.147455 0.150761 0.153906 0.158698 0.164101 0.165899 0.172657 0.175093 0.176493 0.184042 0.186233 0.191584 0.195314 0.202056 0.202439 0.212933 0.213356 0.217166 0.219123 0.224489 0.231038 0.233674 0.239748 0.245098 0.250599 0.257624 0.257796 0.271652 0.278691 0.290081 0.295155 0.299054 0.300481 0.302247 0.315212 0.316855 0.329547 0.334881 0.335433 0.346200 0.359049 0.365133 0.369322 0.373809 0.380646 0.386581 0.391737 0.399864 0.408979 0.415559 0.418230 0.427264 0.431126 0.433686 0.438068 0.443699 0.449377 0.462743 0.470306 0.474201 0.481790 0.488460 0.499040 0.500971 0.513341 0.524933 0.538956 0.544864 0.552979 0.567768 0.593549 0.612104 0.613024 0.620164 0.645387 0.659741 0.682176 0.696884 0.742202 0.745712 0.761618 0.777974 0.786162 0.806637 0.818281 0.833590 0.847598 0.864028 0.874979 0.904750 0.919946 0.948480 0.952358 0.966114 0.980355 0.997680 1.004155 1.013161 1.017275 1.032189 1.044294 1.048137 1.052811 1.062956 1.080584 1.087741 1.104877 1.115450 1.120499 1.130783 1.150350 1.163199 1.167891 1.175778 1.184336 1.200797 1.226273 1.238624 1.270926 1.281610 1.305069 1.360718 1.367399 1.382695 1.408219 1.445503 1.471652 1.495948 1.625555 1.646998 1.799913 22.340975 22.507221 22.521386 22.548250 22.569262 22.590163 22.618944 22.624363 22.665317 22.676606 22.681021 22.698763 22.708892 22.716767 22.738168 22.757979 22.820059 31.598136 41.571146 29.116572 22.048232 15.956572 15.958371 15.956999 15.958386 15.958055 15.953550 15.954183 15.954458 15.958140 15.954409 15.956791 15.957556 15.958391 15.957274 15.957632 15.952717 15.957005 2.536979 1.590220 1.498099 1.411349 1.421242 1.503988 1.572802 1.572556 1.543056 1.518823 1.613030 1.445698 1.444980 1.423372 1.396491 1.467129 1.542755 1.280601 1.278132 0.992462 1.176235 1.246515 1.109216 1.148197 1.302092 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2.003706 2.089165 2.263326 2.277821 2.143616 3.176815 2.262658 1.963987 1.860105 2.246118 2.299036 2.410261 2.111472 2.013522 2.685509 2.346733 2.489269 2.419818 2.812902 2.868922 2.822438 2.846213 2.881622 2.854833 2.653589 2.931606 2.945003 2.974373 2.914837 2.848989 3.035677 2.923456 2.820202 2.664188 2.643668 2.875737 2.805527 2.715756 2.697208 2.743591 2.772347 2.663849 2.830791 2.753890 2.818040 2.837435 2.830945 2.720195 2.865317 2.707670 2.860821 2.910555 2.960679 2.937894 2.913620 2.795125 2.872436 2.966574 3.067710 3.780799 3.645444 5.378506 57.409758 57.416196 57.390945 57.420845 57.410961 57.410597 57.410086 57.403808 57.407602 57.381275 57.388504 57.386309 57.383017 57.395974 57.390419 57.396805 57.386762 80.071582 105.841557 7.863630076032D+02 PT2789.100S Tue Nov 7 03:03:42 2017 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 O N 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13233 0.85936 0.94525 0.90191 1.03094 1.11586 1.28138 0.20797 0.33969 0.45449 1.15953 0.83064 0.83663 0.81571 0.98859 1.08122 0.90434 0.17131 0.26811 0.03342 1.17435 0.81405 0.71957 0.58632 0.86994 0.85842 0.87920 0.08547 0.01164 0.10246 1.17437 0.81387 0.72536 0.66226 0.85699 0.82774 0.90652 0.02030 0.10593 0.16601 1.17440 0.81400 0.73068 0.58901 0.90684 0.83627 0.83440 0.10317 0.05511 0.01948 1.17431 0.81416 0.72121 0.64151 0.90474 0.87691 0.87375 0.25549 0.15623 0.15683 1.17429 0.81419 0.72149 0.65907 0.88086 0.88657 0.89130 0.13650 0.16272 0.17382 1.17427 0.81421 0.72176 0.65356 0.87129 0.90604 0.88847 0.09790 0.15768 0.17549 1.17434 0.81417 0.73052 0.63659 0.85559 0.90201 0.86925 0.12168 0.13131 0.14312 1.17438 0.81373 0.74963 0.45542 0.88592 0.91002 0.79002 -0.04675 -0.15225 0.13757 1.17430 0.81427 0.72315 0.62098 0.88207 0.89763 0.87590 0.15138 0.17457 0.09931 1.17429 0.81423 0.72353 0.62616 0.89292 0.88688 0.88085 0.13089 0.15540 0.11351 1.17424 0.81418 0.72005 0.66816 0.89430 0.88748 0.89804 0.18229 0.16720 0.16896 1.17435 0.81385 0.74873 0.44088 0.89870 0.88978 0.80484 -0.11838 -0.08904 0.12440 1.17431 0.81395 0.74619 0.58271 0.89102 0.93837 0.80953 0.10165 0.21718 0.24451 1.17437 0.81399 0.74809 0.57031 0.90522 0.91419 0.79687 0.07391 0.18635 0.23936 1.17446 0.81397 0.77370 0.32459 0.89588 0.79553 0.83926 -0.07910 -0.01416 0.15482 1.17431 0.81410 0.74381 0.54814 0.92034 0.89479 0.82317 0.16900 0.04430 0.25542 1.17435 0.81432 0.74796 0.68399 0.72721 0.97375 0.93402 0.07483 0.22908 0.17702 0.52042 0.24881 0.51762 0.24856 0.51956 0.24243 0.51608 0.26250 0.51718 0.24754 0.51443 0.27931 0.51365 0.27584 0.51384 0.28741 0.51319 0.27655 0.51727 0.27020 0.51502 0.31188 0.51458 0.29053 0.51541 0.27204 0.51193 0.28015 0.51418 0.29340 0.51291 0.26861 0.51421 0.26544 0.51060 0.21378 0.51702 0.25440 0.51618 0.24585 0.51338 0.24474 0.51194 0.27048 0.51199 0.27118 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 O N 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 -0.269180 -0.089500 -0.101409 -0.259339 -0.063357 -0.575136 -0.500818 -0.460673 -0.378580 0.282322 -0.413555 -0.398641 -0.574883 0.311868 -0.519425 -0.422653 0.321066 -0.387394 -0.536515 0.230775 0.233828 0.238001 0.221415 0.235279 0.206260 0.210517 0.198752 0.210259 0.212531 0.173100 0.194887 0.212548 0.207928 0.192429 0.218484 0.220353 0.275624 0.228577 0.237962 0.241879 0.217583 0.216827 0.00000 3.33986896e-02 5.00861479e-01 1.81483910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0849 1.2731 0.4613 1.3567 -96.6971 -112.9459 -113.3048 -1.5803 5.4924 0.2197 10.9522 -5.2966 -5.6555 -1.5803 5.4924 0.2197 113.3074 4.2649 -8.7949 14.6383 -30.6912 20.8645 1.1321 -3.1367 3.5166 -3.1510 -4535.7684 -1953.3883 -603.3016 -183.3103 57.8816 -20.9378 23.6584 -51.1520 19.7424 -1103.7354 -953.6822 -426.0648 -12.2411 3.7751 -4.2846 0 -790.497161 9.164E-9 4.3E-5 8.1426588,-3.9379126,-4.2047462,-1.1748831,4.0834293,0.163333 C01 [X(C17H23N1O1)] 0.0333987 0.5008615 0.1814839 @ -0.000061474 0.000017907 0.000007400 -0.000131587 0.000083356 0.000111324 -0.000059107 -0.000038493 0.000037919 0.000016448 0.000034621 -0.000005044 0.000171131 -0.000083666 -0.000155381 -0.000008086 0.000023887 0.000020478 0.000012815 0.000006425 -0.000003264 -0.000030255 -0.000017379 0.000061621 0.000021345 -0.000097277 -0.000026292 0.000058945 -0.000090347 -0.000064761 0.000033392 -0.000051329 -0.000037362 0.000044299 0.000119940 0.000021615 -0.000063337 -0.000025213 -0.000019566 0.000030046 0.000051347 0.000053893 -0.000093546 0.000091473 0.000005301 -0.000020528 0.000002357 -0.000003745 0.000111668 -0.000064983 0.000017670 -0.000055598 -0.000002833 -0.000020906 0.000017707 0.000043301 0.000016169 0.000026374 -0.000002465 0.000010189 0.000031443 -0.000034561 0.000001168 -0.000038086 -0.000011529 -0.000004948 -0.000007948 0.000016877 -0.000023878 -0.000012087 -0.000022289 -0.000001716 0.000000509 0.000016787 0.000007482 0.000005182 0.000002232 0.000006678 0.000004351 0.000025971 0.000004944 -0.000029771 0.000008776 -0.000004476 -0.000001476 0.000000608 -0.000001665 0.000005942 0.000006100 -0.000012172 -0.000018455 0.000011018 -0.000003312 -0.000009991 -0.000001880 -0.000020580 0.000005703 -0.000017071 -0.000011689 -0.000009508 -0.000019764 -0.000012619 0.000029822 0.000018124 0.000000964 0.000015771 0.000006822 -0.000008293 0.000011446 -0.000022056 -0.000004997 0.000005897 -0.000008514 0.000010806 0.000031168 -0.000014675 0.000024922 -0.000027738 0.000001499 -0.000001902 -0.000010584 0.000011298 0.000024035 -0.000002244 0.000025596 0.000003989 234.18799999999987 AuxInfo=1/0/N:19,11,12,8,13,7,16,18,9,6,15,14,3,5,17,10,4,2,1/CRV:7.3,8.3,11.3,12.3,15.3,16.3/rA:42ONCCCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s5;s2;s4;s8;s9s11;s7;s10s13;s10;s14;s1s15;s16s17;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000202995 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,11,12,8,13,7,16,18,9,6,15,14,3,5,17,10,4,2,1/CRV:7.3,8.3,11.3,12.3,15.3,16.3/rA:42ONCCCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s5;s2;s4;s8;s9s11;s7;s10s13;s10;s14;s1s15;s16s17;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-856.inp" -scrdir="/scratch/" chk=000202995-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 000202995 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000068 0.017669 0.005998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.505636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.9583467372 236 548 236 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 234.18799999999987 AuxInfo=1/0/N:19,11,12,8,13,7,16,18,9,6,15,14,3,5,17,10,4,2,1/CRV:7.3,8.3,11.3,12.3,15.3,16.3/rA:42ONCCCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s5;s2;s4;s8;s9s11;s7;s10s13;s10;s14;s1s15;s16s17;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175724 0.000000 6.278950 2.449466 0.000000 4.899206 1.504507 1.576113 0.000000 5.924430 1.505276 2.485117 2.348703 0.000000 6.824385 2.449524 1.566376 2.476405 1.570950 0.000000 6.511060 3.800907 1.544105 2.604788 3.702327 2.633099 0.000000 6.911428 2.543438 3.860173 3.768835 1.542033 2.649986 5.133757 0.000000 6.259978 1.492759 3.105337 2.476980 2.510968 3.138289 4.611040 2.944138 0.000000 3.701399 2.505037 2.613518 1.534840 3.059560 3.372978 2.912692 4.511758 3.789382 0.000000 7.768736 2.961068 4.328605 4.264941 2.575579 3.336979 5.786633 1.545566 2.520598 5.353939 0.000000 7.077459 2.498885 4.336283 3.838045 2.954398 3.863258 5.868697 2.524676 1.539807 4.989644 1.544569 0.000000 5.773275 4.141633 2.555984 3.046843 3.861074 3.181439 1.542585 5.314370 5.313236 2.569092 6.306344 6.461674 0.000000 4.250290 3.659317 2.967900 2.599903 3.740734 3.666826 2.540988 5.221304 4.983514 1.425370 6.251949 6.146257 1.523588 0.000000 2.385363 3.013672 3.906839 2.520722 3.829463 4.544785 4.306415 5.054806 4.201121 1.411540 5.855278 5.253066 3.856986 2.451659 0.000000 3.758500 4.807457 4.382577 3.875006 4.886398 4.984404 3.820929 6.267836 6.187968 2.441224 7.411858 7.280753 2.548999 1.414725 2.798083 0.000000 1.408746 4.351701 5.072198 3.838320 4.962758 5.664864 5.169370 6.136187 5.590993 2.458960 7.087532 6.556261 4.368184 2.845164 1.412037 2.432839 0.000000 2.501995 5.112193 5.274998 4.381657 5.422691 5.859546 4.981649 6.688707 6.466518 2.848712 7.799529 7.481638 3.862358 2.474654 2.449346 1.411819 1.417237 0.000000 1.462476 6.565772 7.522833 6.235296 7.184968 8.046823 7.570302 8.151722 7.703195 4.910112 9.108139 8.486352 6.643893 5.153051 3.721604 4.298624 2.452963 2.888441 0.000000 7.029291 2.905612 1.107244 2.179452 3.161034 2.186237 2.157575 4.313705 3.017710 3.472855 4.400503 4.288186 3.492034 3.949131 4.653836 5.353613 5.898765 6.200813 8.327105 0.000000 5.021755 2.123755 2.219981 1.107513 3.299033 3.372751 3.123201 4.577008 2.533650 2.150113 4.780917 4.044302 3.784964 3.277635 2.787014 4.445574 4.115995 4.804883 6.393193 2.346675 0.000000 5.314458 2.096017 2.939406 2.633891 1.108422 2.175662 3.798356 2.157268 3.409415 2.736484 3.492930 3.855071 3.501039 3.197722 3.413495 4.138689 4.316336 4.637363 6.456966 3.849081 3.689718 0.000000 7.133521 3.348755 2.231486 3.235623 2.218765 1.105424 2.680078 3.156222 4.208140 3.743212 4.105385 4.832323 2.869122 3.633189 4.970229 4.822376 5.895630 5.843932 8.229170 2.984500 4.214557 2.366093 0.000000 7.802654 3.023284 2.215749 3.249465 2.225265 1.105793 3.324973 2.758575 3.213926 4.370853 3.001721 3.716254 4.134922 4.731863 5.501077 6.072689 6.691315 6.947200 9.069490 2.315678 3.948427 3.065152 1.778576 0.000000 7.583380 4.580027 2.184304 3.557374 4.240158 2.875967 1.107518 5.515593 5.249440 3.981119 6.113206 6.395505 2.186626 3.495826 5.386535 4.686068 6.224719 5.939924 8.609509 2.513778 4.068900 4.412587 2.695170 3.305504 0.000000 6.507414 4.281481 2.174949 2.882530 4.513485 3.566234 1.108882 5.977140 4.953039 3.134061 6.494300 6.354365 2.173202 2.845115 4.396984 3.991253 5.217776 5.057758 7.546951 2.433988 3.020022 4.643730 3.762956 4.174081 1.780902 0.000000 7.671756 3.476932 4.272195 4.497179 2.170128 2.810438 5.368219 1.107410 3.924832 5.152682 2.198901 3.497046 5.477203 5.614288 5.828562 6.629369 6.814415 7.185677 8.831238 4.761034 5.394356 2.562880 2.972100 2.792008 5.563341 6.327394 0.000000 6.508601 2.888808 4.631488 4.222067 2.164628 3.558481 5.854032 1.107873 3.409741 4.706375 2.168108 2.809670 5.823706 5.481117 4.960114 6.345480 5.909957 6.555952 7.689611 5.176304 5.009123 2.363666 3.980936 3.827654 6.350721 6.661719 1.779761 0.000000 5.977881 2.109534 3.696702 2.763513 3.439841 4.070478 5.085665 3.949912 1.106625 3.948667 3.491538 2.188713 5.790759 5.270873 4.097792 6.383877 5.473435 6.494700 7.440335 3.521963 2.397321 4.186427 5.132465 4.219736 5.831162 5.210136 4.977694 4.242321 0.000000 7.079779 2.184328 2.777669 2.696561 2.865515 2.910779 4.273738 3.355433 1.120078 4.196562 2.766194 2.165166 5.256114 5.220594 4.874638 6.540984 6.278559 7.012026 8.512894 2.338512 2.674333 3.880124 4.013458 2.704878 4.738130 4.585332 4.139502 4.084188 1.791416 0.000000 8.441346 3.362303 4.099103 4.399133 2.901810 3.107023 5.518489 2.195067 2.773319 5.646646 1.109368 2.177911 6.247929 6.434568 6.354940 7.699347 7.637709 8.249624 9.798340 3.974263 4.869318 3.930703 3.881630 2.431877 5.674880 6.221939 2.515756 3.092684 3.786288 2.550741 0.000000 8.507523 3.970227 5.418119 5.335167 3.523430 4.333602 6.852246 2.185387 3.493322 6.350200 1.106468 2.197483 7.311746 7.240014 6.750587 8.339112 7.924293 8.665269 9.811063 5.485477 5.842989 4.306929 4.985576 3.937454 7.135506 7.588879 2.556676 2.464610 4.353192 3.774084 1.778954 0.000000 6.580147 2.742564 4.967019 4.181366 3.284920 4.505380 6.445226 2.773005 2.172206 5.070838 2.183257 1.107462 6.830656 6.294191 5.051765 7.275223 6.246361 7.280505 7.949111 5.081715 4.402695 3.942817 5.395207 4.551936 7.081332 6.922770 3.808649 2.602749 2.512525 3.083930 3.095019 2.535446 0.000000 7.932484 3.450597 5.056127 4.642114 3.983423 4.687091 6.598256 3.499086 2.175331 5.897495 2.198895 1.106813 7.348381 7.084384 6.143412 8.253962 7.473583 8.448067 9.360927 4.789186 4.651627 4.934681 5.693408 4.352748 7.064494 6.994837 4.361992 3.812581 2.511829 2.476854 2.519391 2.547855 1.789413 0.000000 6.210628 4.252795 2.865236 3.495956 3.579022 2.902730 2.176351 4.868389 5.474463 3.110694 6.009522 6.413297 1.110588 2.163710 4.346296 3.025324 4.833449 4.304074 7.048767 3.866387 4.419399 3.104633 2.254170 3.847641 2.475225 3.084556 4.835895 5.377032 6.120196 5.441621 5.961874 6.933294 6.772487 7.353250 0.000000 6.257516 5.221012 3.513365 4.039520 4.961442 4.204079 2.187008 6.395769 6.365483 3.426155 7.395688 7.553528 1.106739 2.167979 4.589448 2.691490 4.859655 4.085434 6.952394 4.320937 4.642544 4.556738 3.781233 5.087941 2.542804 2.479706 6.496904 6.896113 6.785994 6.258119 7.293686 8.398143 7.925941 8.420193 1.770017 0.000000 2.568365 2.801985 4.250137 2.699113 3.907228 4.825164 4.945851 4.931916 3.724261 2.174313 5.512841 4.678039 4.739666 3.444379 1.094304 3.892087 2.165675 3.434562 4.026975 4.828227 2.728978 3.698493 5.432194 5.652850 6.013386 5.009504 5.846924 4.751039 3.427322 4.545507 6.101059 6.350799 4.357340 5.487780 5.191903 5.550142 0.000000 4.659090 5.735494 5.003645 4.763762 5.636776 5.547239 4.163370 6.996984 7.118296 3.434187 8.205002 8.201353 2.736964 2.169507 3.895654 1.097571 3.425180 2.166887 4.956083 5.974251 5.361715 4.853724 5.193461 6.615044 4.845132 4.344641 7.221341 7.119834 7.377945 7.384442 8.424890 9.123053 8.243930 9.183234 3.100706 2.470473 4.989632 0.000000 2.798696 6.175270 6.335662 5.475670 6.438028 6.886364 5.939468 7.647984 7.533578 3.942662 8.809017 8.506177 4.722965 3.457038 3.450756 2.174228 2.197353 1.094153 2.592605 7.268465 5.873806 5.588440 6.791495 7.983067 6.847726 5.984139 8.101152 7.444020 7.537219 8.101856 9.290718 9.637656 8.244747 9.480681 5.110788 4.768844 4.350303 2.486483 0.000000 2.047549 7.139143 8.322931 6.943257 7.852295 8.826143 8.489403 8.705638 8.159742 5.732847 9.570920 8.845032 7.643488 6.133403 4.432771 5.365272 3.331795 3.962179 1.100239 9.072435 7.016354 7.179595 9.083125 9.808835 9.549912 8.444755 9.444431 8.156603 7.802299 9.037594 10.327115 10.208353 8.207820 9.660203 8.044769 8.000525 4.498429 6.052936 3.686404 0.000000 2.134127 6.783875 7.712162 6.531420 7.181510 8.064533 7.713554 8.078948 8.032174 5.141396 9.173908 8.720944 6.626743 5.202745 4.090250 4.223033 2.776587 2.873591 1.108124 8.610084 6.861937 6.330135 8.118892 9.114485 8.695874 7.822783 8.650194 7.564703 7.909274 8.847871 9.887052 9.828398 8.168563 9.665135 6.878069 6.912622 4.518898 4.747286 2.388214 1.804611 0.000000 2.134311 7.078165 7.729137 6.523755 7.726321 8.414595 7.585695 8.826131 8.214131 5.145607 9.776056 9.141183 6.648578 5.211419 4.093905 4.229557 2.780204 2.876203 1.108186 8.505872 6.603342 7.016490 8.563916 9.454373 8.610896 7.435698 9.487639 8.467391 7.917601 8.930319 10.382656 10.550769 8.696245 9.997960 7.170764 6.798367 4.532322 4.753992 2.382642 1.804437 1.808489 0.000000 C17H23NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,11,12,8,13,7,16,18,9,6,15,14,3,5,17,10,4,2,1/CRV:7.3,8.3,11.3,12.3,15.3,16.3/rA:42ONCCCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s5;s2;s4;s8;s9s11;s7;s10s13;s10;s14;s1s15;s16s17;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6043120 0.2518245 0.2003079 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 11713 LenP2D= 38060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 233 233 233 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -790.172607157147 -790.271455892154 -0.098848735007 -790.480438258694 -0.208982366540 -790.479107214857 0.001331043837 -790.495515827119 -0.016408612262 -790.496882987508 -0.001367160389 -790.496914954150 -0.000031966641 -790.496921504895 -0.000006550745 -790.497134651635 -0.000213146740 -790.497134351652 0.000000299983 -790.497135408995 -0.000001057343 -790.497135632142 -0.000000223146 -790.497135662352 -0.000000030210 -790.497135663132 -0.000000000780 -790.497135663183 -0.000000000051 -790.497135663222 -0.000000000039 -790.497135663190 0.000000000032 -790.497135663 17 7.863630894853e+02 -4.796226764042e+03 1.740408192156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730717. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.85D+02 8.33D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 9.19D+01 2.18D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.71D-01 5.09D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.21D-04 9.23D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 77 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.12D-08 6.85D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.35D-13 6.14D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.41D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.955 -8.397 192.811 10.550 8.876 138.578 349.917 -22.663 349.318 32.161 33.568 246.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3807.700S Tue Nov 7 03:22:11 2017 -18.78018 -13.97473 -9.94987 -9.94287 -9.91700 -9.91034 -9.90732 -9.89839 -9.89632 -9.89540 -9.89428 -9.89378 -9.89073 -9.88883 -9.88577 -9.88411 -9.88401 -9.88349 -9.88145 -0.95503 -0.84155 -0.77028 -0.72944 -0.71083 -0.68918 -0.67564 -0.66702 -0.64546 -0.61426 -0.61155 -0.56379 -0.54911 -0.54492 -0.52494 -0.51775 -0.47399 -0.46599 -0.45741 -0.43644 -0.42743 -0.41108 -0.40896 -0.40313 -0.39782 -0.38871 -0.38111 -0.37597 -0.36690 -0.36080 -0.35498 -0.34754 -0.34075 -0.33521 -0.32989 -0.32028 -0.31365 -0.30783 -0.30472 -0.30178 -0.28165 -0.27187 -0.26997 -0.26521 -0.26345 -0.25637 -0.25550 -0.24934 -0.20862 -0.17711 -0.15588 -0.02977 -0.01138 0.05312 0.07632 0.07884 0.09339 0.09920 0.10040 0.10386 0.10824 0.11314 0.11688 0.12153 0.13202 0.13690 0.14032 0.14746 0.15076 0.15390 0.15870 0.16410 0.16590 0.17266 0.17509 0.17649 0.18404 0.18623 0.19158 0.19531 0.20206 0.20244 0.21293 0.21335 0.21716 0.21912 0.22449 0.23104 0.23367 0.23974 0.24510 0.25060 0.25762 0.25779 0.27165 0.27869 0.29008 0.29515 0.29905 0.30048 0.30224 0.31520 0.31685 0.32955 0.33488 0.33542 0.34620 0.35905 0.36512 0.36932 0.37381 0.38064 0.38659 0.39173 0.39986 0.40898 0.41556 0.41823 0.42726 0.43112 0.43368 0.43807 0.44370 0.44938 0.46274 0.47030 0.47420 0.48179 0.48846 0.49904 0.50097 0.51334 0.52493 0.53894 0.54485 0.55298 0.56778 0.59355 0.61209 0.61301 0.62017 0.64538 0.65975 0.68218 0.69687 0.74220 0.74571 0.76162 0.77797 0.78616 0.80664 0.81829 0.83359 0.84761 0.86403 0.87498 0.90476 0.91995 0.94848 0.95236 0.96609 0.98036 0.99769 1.00415 1.01316 1.01728 1.03219 1.04429 1.04814 1.05281 1.06296 1.08059 1.08774 1.10488 1.11545 1.12050 1.13079 1.15036 1.16320 1.16789 1.17578 1.18433 1.20080 1.22627 1.23863 1.27093 1.28161 1.30507 1.36073 1.36740 1.38269 1.40822 1.44550 1.47165 1.49595 1.62556 1.64699 1.79991 22.34097 22.50722 22.52138 22.54825 22.56926 22.59016 22.61894 22.62436 22.66532 22.67661 22.68102 22.69876 22.70890 22.71677 22.73816 22.75797 22.82005 31.59813 41.57114 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 O N 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 -0.269171 -0.089462 -0.101321 -0.259310 -0.063422 -0.575125 -0.500734 -0.460647 -0.378602 0.282211 -0.413507 -0.398690 -0.574944 0.311923 -0.519455 -0.422691 0.321085 -0.387371 -0.536529 0.230756 0.233838 0.238039 0.221398 0.235256 0.206236 0.210486 0.198759 0.210229 0.212531 0.173116 0.194884 0.212541 0.207923 0.192439 0.218486 0.220354 0.275642 0.228576 0.237965 0.241881 0.217592 0.216831 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 N C C C C C C C C C C C C C C C C C -0.269171 -0.089462 0.129435 -0.025471 0.174617 -0.118471 -0.084012 -0.051659 0.007045 0.282211 -0.006081 0.001673 -0.136104 0.311923 -0.243813 -0.194115 0.321085 -0.149407 0.139776 0.00000 3.45482314e-02 4.95854423e-01 1.94294173e-01 2.26954695e+02 -8.39657925e+00 1.92810687e+02 1.05500770e+01 8.87627114e+00 1.38577568e+02 -13.4253 -10.4075 -3.0897 -0.0007 -0.0007 -0.0006 32.2678 54.6608 83.0019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4445 54.5857 82.9727 89.8038 117.0045 161.5873 181.8600 217.3375 220.4002 240.5947 253.5809 278.3304 302.3254 331.8434 347.9257 376.9440 399.5338 419.8726 434.1376 458.9637 495.4871 512.5550 546.4284 556.9937 598.5679 604.7588 641.6287 682.0030 700.3191 721.5255 741.9681 783.2342 802.0990 806.9999 818.6333 855.9079 861.7273 879.9012 886.9658 893.9156 906.5674 929.1159 934.2183 954.4625 969.0873 991.9838 1002.4682 1010.8598 1048.9475 1054.0488 1073.9728 1079.2848 1097.5716 1111.6595 1114.0317 1123.1767 1133.9481 1143.2489 1155.7948 1169.9816 1170.7581 1182.6321 1195.5036 1203.3589 1213.1770 1223.3034 1244.2205 1258.7198 1259.6760 1273.2730 1282.2779 1297.7401 1307.6570 1316.9015 1328.1939 1334.1541 1341.2479 1342.3839 1343.8592 1359.1683 1362.8577 1375.5283 1384.1754 1418.8479 1436.6405 1449.4768 1454.2909 1460.2995 1464.1778 1465.4119 1467.9153 1474.0147 1479.6903 1490.5342 1493.9562 1579.1403 1623.8145 2853.2306 2951.9813 2952.7652 2969.6286 2970.1296 2971.9204 2983.6874 2984.6274 2988.1261 2994.3112 3004.9782 3014.3320 3020.7548 3030.6900 3031.1256 3037.3246 3038.5216 3051.2620 3054.9897 3112.9359 3119.0863 3158.0874 3159.9813 3.4222 3.4627 3.3651 3.5868 2.7879 2.8533 3.3728 2.6201 1.8097 2.0268 2.1687 2.7506 3.2902 1.9085 2.7397 2.2954 4.1420 3.1867 3.4141 2.3563 3.5737 3.2056 4.0416 3.3618 3.0339 3.0254 3.0685 4.0484 3.5791 3.3764 3.1295 2.9040 1.7772 1.5765 2.9440 2.6877 2.3497 2.7203 2.1482 1.6308 1.9363 1.6808 1.6802 2.0082 2.1420 2.4672 2.8161 3.2208 2.7367 1.7130 2.1507 2.0532 1.4677 1.2603 1.7662 1.9381 1.6768 1.5737 1.6903 1.3089 1.4189 1.5136 1.4130 1.3578 1.9728 1.4908 2.9022 1.3683 1.2893 1.2593 1.4745 1.3511 1.4937 1.3712 1.3919 1.2849 1.4527 1.6087 1.6976 1.4138 1.4114 1.4018 5.8856 3.4623 1.2172 1.0900 1.1143 1.0873 1.0917 1.0504 1.0923 1.0770 1.1001 1.1404 2.2450 7.2969 6.9954 1.0699 1.0573 1.0417 1.0622 1.0673 1.0715 1.0732 1.0669 1.0743 1.0689 1.0788 1.0876 1.0921 1.0971 1.1026 1.1036 1.1011 1.1036 1.1032 1.0890 1.0988 1.0916 1.0933 0.0020 0.0061 0.0136 0.0170 0.0225 0.0439 0.0657 0.0729 0.0518 0.0691 0.0822 0.1255 0.1772 0.1238 0.1954 0.1922 0.3896 0.3310 0.3791 0.2924 0.5169 0.4962 0.7110 0.6145 0.6404 0.6519 0.7443 1.1094 1.0342 1.0356 1.0151 1.0496 0.6737 0.6049 1.1624 1.1601 1.0280 1.2409 0.9957 0.7678 0.9376 0.8549 0.8640 1.0779 1.1852 1.4304 1.6674 1.9391 1.7741 1.1213 1.4616 1.4091 1.0417 0.9176 1.2915 1.4405 1.2703 1.2119 1.3304 1.0556 1.1459 1.2472 1.1899 1.1585 1.7107 1.3144 2.6471 1.2773 1.2053 1.2029 1.4285 1.3407 1.5049 1.4011 1.4467 1.3475 1.5397 1.7079 1.8063 1.5388 1.5445 1.5627 6.6439 4.1066 1.4801 1.3493 1.3886 1.3661 1.3789 1.3290 1.3867 1.3787 1.4191 1.4928 2.9521 10.7209 10.8676 5.1317 5.4286 5.3514 5.5191 5.5475 5.5757 5.6292 5.5994 5.6514 5.6468 5.7393 5.8224 5.8713 5.9374 5.9688 5.9985 5.9898 6.0539 6.0666 6.2173 6.2981 6.4144 6.4324 0.2316 2.1804 1.3889 3.7691 0.6526 0.4465 1.2721 0.2028 0.7201 1.2430 0.4668 1.4034 2.6569 2.1768 3.7498 1.6384 1.4454 2.0307 3.3103 1.5907 4.2916 1.7907 4.6538 0.5953 7.0772 5.0138 1.5338 10.3832 0.9184 15.3005 0.7387 7.0093 22.3656 14.7539 8.5445 2.4975 10.8370 10.7747 8.2964 10.8714 4.5545 2.9651 1.0380 9.7600 3.5863 13.0886 29.7381 31.4235 14.7571 11.2865 5.0209 21.3709 2.9836 0.2249 5.6630 18.0570 0.5641 8.1663 2.9033 2.8893 7.2630 4.1479 50.9323 1.8377 4.2521 2.6262 94.9851 25.8350 12.5938 2.7353 19.1952 15.8381 6.3249 10.9670 0.5795 3.6587 3.9235 2.5557 3.5406 0.6614 1.6958 2.2076 7.4860 25.7260 3.7797 5.7720 5.5993 11.2348 3.8970 12.3278 13.4854 53.0971 17.9370 29.3744 72.2764 18.2744 60.4970 82.6949 48.7584 63.1226 27.8674 24.9051 11.6472 30.1223 29.1495 41.2459 47.8169 40.9444 64.5645 57.2311 31.2525 60.9759 53.7738 61.8648 36.6021 76.1088 23.9994 22.2427 5.5782 16.3246 8 7 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 0.08 0.03 -0.10 -0.01 0.00 0.06 0.03 -0.01 -0.08 0.02 -0.04 0.02 -0.08 0.09 -0.01 -0.10 0.05 -0.15 0.06 -0.03 0.00 -0.10 0.13 0.01 0.03 -0.06 0.05 0.01 -0.04 0.03 -0.05 0.04 -0.01 0.02 -0.03 0.07 -0.04 -0.07 0.10 -0.02 -0.05 0.09 0.04 -0.01 -0.03 -0.02 -0.04 0.10 0.04 0.00 -0.03 0.01 -0.02 0.04 0.09 0.05 -0.13 0.11 0.00 -0.15 0.03 -0.11 0.03 -0.12 0.17 0.03 -0.22 0.12 -0.17 -0.08 -0.01 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