Gaussian 09 GINC-KIMIK2133 CBGUSER 000029264 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:11,22,23,17,18,19,20,12,13,14,15,5,6,21,16,7,8,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s3;s3;s4s7;s4s8;s3;s7;s8;s9;s10;s1;s12;s13;s14s17;s15s18;s2s16;s2;s2;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7102.inp" -scrdir="/scratch/" chk=000029264.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029264 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 16 14 12 12 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 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 4 16 21 22 23 5 7 8 11 6 9 10 6 24 25 26 27 9 12 10 13 14 15 28 29 30 17 31 18 32 19 33 20 34 21 35 36 19 37 20 38 39 40 41 42 43 44 45 46 47 48 1.4155 1.4233 1.4553 1.4649 1.465 1.5655 1.5418 1.5418 1.5323 1.5508 1.5292 1.5299 1.5532 1.0984 1.0981 1.098 1.0947 1.4236 1.3921 1.4238 1.3922 1.3917 1.3916 1.0961 1.0962 1.0962 1.397 1.0848 1.3967 1.0848 1.3951 1.084 1.3951 1.0853 1.5204 1.0909 1.083 1.3996 1.0868 1.3997 1.0868 1.0868 1.0866 1.0977 1.0973 1.0958 1.096 1.0957 1.0942 1.0972 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 21 21 22 5 5 5 7 7 8 1 1 1 6 6 9 3 3 3 6 6 24 4 4 4 5 5 26 3 3 9 3 3 10 4 4 7 4 4 8 3 3 3 28 28 29 7 7 17 8 8 18 9 9 19 10 10 20 1 1 1 21 21 35 12 12 19 13 13 20 14 14 17 15 15 18 2 2 2 16 16 41 2 2 2 43 43 44 2 2 2 46 46 47 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 23 7 8 11 8 11 11 6 9 10 9 10 10 6 24 25 24 25 25 5 26 27 26 27 27 9 12 12 10 13 13 7 14 14 8 15 15 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 36 35 36 36 19 37 37 20 38 38 17 39 39 18 40 40 16 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.7523 110.712 110.7249 110.1692 105.2401 105.2831 109.5587 107.0276 114.4744 114.477 110.2092 112.6257 113.811 105.8972 106.1401 107.6579 110.8566 110.4691 110.5178 109.3083 108.9722 106.6093 110.321 110.7916 113.6735 110.1491 105.6143 106.0873 113.5262 126.6912 119.7792 113.5631 126.6556 119.776 113.5111 125.8755 120.6104 113.458 125.9389 120.5972 111.3534 111.3464 111.6448 107.1737 107.5487 107.5478 119.2663 121.6413 119.0923 119.2778 121.6361 119.086 119.0075 123.934 116.2137 119.0201 121.2423 119.7376 108.748 111.2629 119.255 107.329 106.4695 103.0855 120.7458 119.6642 119.5867 120.7424 119.6742 119.5832 120.5903 119.8063 119.5574 120.5855 119.7587 119.6557 110.6717 111.4048 109.1733 109.7033 108.2226 107.5589 110.5475 112.14 110.615 108.3857 106.5218 108.4334 112.0404 110.2692 112.5954 104.506 109.5843 107.44 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 16 16 16 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 11 11 11 5 5 8 8 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 1 6 6 10 10 1 1 6 6 9 9 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 35 35 35 36 36 36 12 12 37 37 13 13 38 38 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 6 9 10 21 35 36 16 41 42 16 41 42 43 44 45 43 44 45 46 47 48 46 47 48 6 24 25 6 24 25 6 24 25 9 12 9 12 9 12 10 13 10 13 10 13 28 29 30 28 29 30 28 29 30 5 26 27 5 26 27 5 26 27 7 14 7 14 7 14 8 15 8 15 8 15 4 26 27 4 26 27 4 26 27 4 14 4 14 17 31 17 31 4 15 4 15 18 32 18 32 19 33 19 33 20 34 20 34 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 2 41 42 2 41 42 2 41 42 14 39 14 39 15 40 15 40 57.9999 -60.0111 177.0926 179.0884 -62.9032 56.8611 -178.23 59.4298 -59.2142 59.2779 -63.0624 178.2936 58.7117 -62.3635 176.4529 -178.4728 60.4519 -60.7316 -74.3723 169.6782 49.6952 162.8197 46.8703 -73.1127 56.3781 -64.9473 177.3123 -56.5191 -177.8444 64.4152 179.9149 58.5895 -59.1509 -58.1678 122.5045 53.496 -125.8318 -178.5153 2.157 58.2124 -122.6286 -53.4219 125.7372 178.5909 -2.25 -59.7596 59.79 -179.9878 58.1589 177.7086 -62.0692 -177.7346 -58.1849 62.0373 -179.3552 58.4008 -60.9468 -57.2762 -179.5202 61.1322 56.9763 -65.2678 175.3847 179.7715 -0.8669 59.2517 -121.3868 -53.9517 125.4099 179.5914 0.4803 -59.0236 121.8653 54.0165 -125.0947 0.1451 122.7666 -123.09 122.1513 -115.2272 -1.0838 -121.6984 0.9231 115.0665 -0.0884 -179.4873 179.2905 -0.1084 179.5418 -0.3019 0.2519 -179.5917 -0.0415 179.1225 -179.2642 -0.1003 -179.2856 0.6188 -0.1737 179.7307 -179.4168 -10.3539 -0.0971 168.9658 179.3608 -0.678 0.3081 -179.7308 -0.1943 -179.5219 179.6534 0.3257 0.2386 -179.9364 -179.6682 0.1567 0.1572 177.681 -169.7372 7.7866 -0.2448 179.8807 179.7935 -0.081 59.2634 -177.4076 -60.3256 -61.2062 62.1228 179.2048 -171.0563 -47.7273 69.3547 -0.0123 -177.5422 179.3159 1.7859 -0.0286 179.846 -179.8537 0.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15927 LenP2D= 50496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00286 0.00330 0.00365 0.00390 0.00579 0.00784 0.01046 0.01087 0.01288 0.01361 0.01500 0.01659 0.01857 0.01901 0.01997 0.02041 0.02110 0.02118 0.02125 0.02134 0.02141 0.02157 0.02162 0.02171 0.02192 0.02214 0.02470 0.03586 0.04167 0.04648 0.04879 0.05112 0.05201 0.05418 0.05456 0.05558 0.05585 0.05911 0.06080 0.06938 0.07086 0.07342 0.07508 0.07552 0.07785 0.07994 0.08492 0.08563 0.09690 0.10091 0.10440 0.11199 0.12099 0.12430 0.12457 0.13497 0.15245 0.15428 0.15760 0.15928 0.15969 0.15994 0.15996 0.15998 0.16000 0.16002 0.16007 0.16017 0.16036 0.16070 0.16194 0.16454 0.16511 0.17800 0.18580 0.19120 0.20194 0.21394 0.21970 0.21998 0.22071 0.22531 0.22818 0.23898 0.24490 0.24582 0.25399 0.25584 0.27062 0.27403 0.28038 0.28974 0.29230 0.29427 0.30348 0.32887 0.33566 0.33804 0.33869 0.33910 0.33947 0.34015 0.34061 0.34096 0.34125 0.34136 0.34148 0.34214 0.34253 0.34292 0.34485 0.34919 0.35144 0.35173 0.35185 0.35187 0.35204 0.35355 0.35411 0.35431 0.35596 0.35740 0.36724 0.38231 0.39551 0.41449 0.42432 0.42485 0.43642 0.43987 0.45992 0.46129 0.46540 0.46722 0.46788 0.47302 0.52217 RFO step: Lambda=-2.34820628D-08. 1 2 3 0.00155333 0.00000224 0.00000000 0.00000144 0.00000006 0.00000006 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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.75933 2.77757 2.79467 2.78714 2.78523 2.99330 2.90781 2.91083 2.90047 2.98000 2.89960 2.88845 2.95072 2.08939 2.08887 2.08790 2.08683 2.68871 2.66352 2.68523 2.66362 2.65837 2.65649 2.08838 2.08815 2.08877 2.67796 2.06946 2.67847 2.06959 2.67661 2.06852 2.67722 2.06650 2.89895 2.09486 2.09939 2.67083 2.07117 2.67218 2.07155 2.07108 2.07124 2.12244 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-0.00001 0.00008 0.00010 0.00004 0.00012 0.00015 0.00006 0.00015 0.00017 -0.00004 -0.00009 -0.00005 -0.00010 -0.00003 -0.00008 -0.00002 -0.00007 -0.00009 -0.00014 0.00003 -0.00001 0.00010 0.00009 -0.00004 -0.00005 0.00009 -0.00009 0.00014 -0.00003 0.00002 -0.00001 0.00007 0.00004 0.00010 0.00005 0.00015 0.00010 0.00004 -0.00002 0.00004 -0.00001 -0.00006 -0.00019 0.00011 -0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00092 -0.00114 -0.00118 -0.00125 -0.00147 -0.00151 -0.00087 -0.00109 -0.00113 -0.00006 0.00007 -0.00001 0.00012 0.00002 -0.00004 0.00007 0.00001 2.75934 2.77739 2.79458 2.78721 2.78524 2.99327 2.90780 2.91086 2.90048 2.98000 2.89961 2.88843 2.95073 2.08940 2.08887 2.08791 2.08681 2.68875 2.66352 2.68523 2.66362 2.65839 2.65650 2.08838 2.08815 2.08877 2.67796 2.06946 2.67848 2.06959 2.67662 2.06852 2.67723 2.06651 2.89902 2.09487 2.09942 2.67082 2.07117 2.67218 2.07155 2.07108 2.07124 2.12249 2.08924 2.08655 2.11894 2.08848 2.08651 2.08731 2.12015 2.04591 1.97134 1.97524 1.95967 1.84207 1.83139 1.93092 1.85766 1.99443 1.99401 2.00090 1.98634 1.89189 1.86318 1.84695 1.86517 1.94114 1.89229 1.88889 1.93047 1.92868 1.88062 1.91195 1.88728 1.91152 1.93920 1.92410 1.88918 1.98994 2.20603 2.08706 1.98930 2.20970 2.08383 1.98191 2.19404 2.10685 1.98515 2.18029 2.11757 1.93349 1.93137 1.95052 1.87679 1.88499 1.88411 2.09189 2.10294 2.08826 2.08933 2.10432 2.08952 2.08552 2.09116 2.10594 2.07642 2.07919 2.12757 1.87267 1.92611 1.93253 1.93681 1.90846 1.88762 2.09885 2.09115 2.09308 2.10085 2.08971 2.09263 2.09582 2.09359 2.09373 2.09831 2.09244 2.09243 1.98819 1.94716 1.89189 1.88773 1.87432 1.86965 1.91394 1.98609 1.91158 1.88703 1.88332 1.87894 1.92748 1.91352 1.97512 1.87637 1.88275 1.88548 0.71162 -1.44037 2.77025 2.96270 -1.20825 0.88118 -2.69351 1.44625 -0.60827 1.33846 -0.80496 -2.85949 0.98144 -1.13440 3.04506 -3.04254 1.12481 -0.97892 -0.98683 -3.05126 1.12580 3.03917 0.97474 -1.13138 0.97403 -1.15214 3.09573 -0.98452 -3.11069 1.13718 3.14000 1.01383 -1.02148 -1.02141 2.13889 0.91859 -2.20429 3.13632 0.01343 1.01010 -2.10252 -0.93734 2.23322 3.12787 0.01525 -1.04897 1.03097 3.13130 1.02692 3.10686 -1.07599 -3.11083 -1.03088 1.06945 3.07697 0.96120 -1.09390 -0.98953 -3.10530 1.12278 0.99304 -1.12273 3.10535 -3.04046 0.07116 1.01743 -2.15414 -0.95270 2.15892 3.08315 -0.07834 -1.04570 2.07600 0.93549 -2.22600 0.00587 2.08998 -2.09881 2.10967 -2.08940 0.00499 -2.09246 -0.00835 2.08605 0.01852 -3.09477 -3.14039 0.02951 3.10941 -0.01709 -0.01254 -3.13904 0.01104 -3.11145 3.12594 0.00344 3.11716 -0.02954 0.00595 -3.14074 -3.13436 -0.02860 -0.02472 3.08104 -3.12984 0.01058 -0.00957 3.13086 -0.00878 -3.13451 3.11784 -0.00788 -0.00912 3.13238 3.13753 -0.00416 0.00312 3.13459 -3.10232 0.02914 0.00634 -3.13408 -3.13405 0.00871 1.28923 -2.81838 -0.80593 -0.81624 1.35934 -2.91140 -2.89705 -0.72147 1.29098 0.01361 -3.11786 3.13931 0.00785 0.00293 -3.13984 -3.13857 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.009955 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.424123e-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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 4 16 21 22 23 5 7 8 11 6 9 10 6 24 25 26 27 9 12 10 13 14 15 28 29 30 17 31 18 32 19 33 20 34 21 35 36 19 37 20 38 39 40 41 42 43 44 45 46 47 48 1.4602 1.4698 1.4789 1.4749 1.4739 1.584 1.5387 1.5403 1.5349 1.5769 1.5344 1.5285 1.5615 1.1057 1.1054 1.1049 1.1043 1.4228 1.4095 1.421 1.4095 1.4067 1.4058 1.1051 1.105 1.1053 1.4171 1.0951 1.4174 1.0952 1.4164 1.0946 1.4167 1.0935 1.5341 1.1086 1.1109 1.4133 1.096 1.4141 1.0962 1.096 1.0961 1.1231 1.1056 1.1042 1.1213 1.1052 1.1041 1.1046 1.1219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 21 21 22 5 5 5 7 7 8 1 1 1 6 6 9 3 3 3 6 6 24 4 4 4 5 5 26 3 3 9 3 3 10 4 4 7 4 4 8 3 3 3 28 28 29 7 7 17 8 8 18 9 9 19 10 10 20 1 1 1 21 21 35 12 12 19 13 13 20 14 14 17 15 15 18 2 2 2 16 16 41 2 2 2 43 43 44 2 2 2 46 46 47 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 23 7 8 11 8 11 11 6 9 10 9 10 10 6 24 25 24 25 25 5 26 27 26 27 27 9 12 12 10 13 13 7 14 14 8 15 15 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 36 35 36 36 19 37 37 20 38 38 17 39 39 18 40 40 16 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.2207 112.9636 113.1774 112.2757 105.5406 104.934 110.6327 106.4364 114.2737 114.247 114.6437 113.8023 108.4013 106.7519 105.8241 106.8675 111.2195 108.4201 108.2291 110.6031 110.5033 107.7541 109.5448 108.1319 109.5284 111.1049 110.242 108.2433 114.0156 126.3977 119.5782 113.9774 126.6051 119.397 113.5543 125.7068 120.7166 113.7407 124.926 121.3233 110.779 110.6587 111.758 107.5328 108.0024 107.9513 119.8558 120.4884 119.6502 119.7109 120.568 119.7205 119.4897 119.8155 120.6628 118.9733 119.1287 121.8979 107.2803 110.3535 110.7233 110.9652 109.3636 108.1643 120.2562 119.8142 119.9233 120.3674 119.7326 119.9 120.0813 119.954 119.9623 120.2247 119.8877 119.8875 113.8961 111.572 108.3998 108.1798 107.381 107.1202 109.6568 113.8004 109.5221 108.1205 107.9073 107.6541 110.4383 109.6397 113.1658 107.509 107.8698 108.0285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 16 16 16 4 4 4 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 7 8 8 8 11 11 11 5 5 8 8 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 1 6 6 10 10 1 1 6 6 9 9 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 35 35 35 36 36 36 12 12 37 37 13 13 38 1 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 4 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 6 9 10 21 35 36 16 41 42 16 41 42 43 44 45 43 44 45 46 47 48 46 47 48 6 24 25 6 24 25 6 24 25 9 12 9 12 9 12 10 13 10 13 10 13 28 29 30 28 29 30 28 29 30 5 26 27 5 26 27 5 26 27 7 14 7 14 7 14 8 15 8 15 8 15 4 26 27 4 26 27 4 26 27 4 14 4 14 17 31 17 31 4 15 4 15 18 32 18 32 19 33 19 33 20 34 20 34 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 2 41 42 2 41 42 2 41 42 14 39 14 39 15 40 15 40.7513 -82.5437 158.7075 169.7749 -69.2228 50.5033 -154.1895 82.9822 -34.736 76.816 -46.0122 -163.7304 56.1844 -65.0478 174.4179 -174.3585 64.4094 -56.125 -56.4673 -174.7543 64.5735 174.1865 55.8995 -64.7728 55.8088 -66.0064 177.3736 -56.4087 -178.2239 65.1561 179.9094 58.0942 -58.5257 -58.5249 122.5462 52.6317 -126.2972 179.6974 0.7685 57.8696 -120.4625 -53.7093 127.9586 179.2091 0.8769 -60.1001 59.0712 179.4119 58.8369 178.0082 -61.6511 -178.2382 -59.067 61.2738 176.3035 55.0847 -62.6684 -56.6983 -177.9171 64.3299 56.8966 -64.3222 177.9248 -174.2084 4.0716 58.2955 -123.4246 -54.5867 123.6932 176.6434 -4.4995 -59.918 118.9391 53.5968 -127.5461 0.3364 119.7424 -120.2589 120.8731 -119.7209 0.2777 -119.8926 -0.4865 119.5121 1.0633 -177.312 -179.928 1.6966 178.158 -0.9744 -0.717 -179.8494 0.6379 -178.2652 179.1012 0.198 178.594 -1.6977 0.3432 -179.9485 -179.5903 -1.6336 -1.4244 176.5323 -179.3278 0.6069 -0.5525 179.3823 -0.5091 -179.5969 178.6306 -0.4571 -0.5245 179.473 179.7647 -0.2378 0.1826 179.6097 -177.7564 1.6706 0.3676 -179.5688 -179.5653 0.4984 73.9202 -161.4155 -46.1091 -46.6953 77.9689 -166.7246 -165.9388 -41.2745 74.032 0.7831 -178.6439 179.8699 0.4428 0.1665 -179.8972 -179.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 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-36.0586 5.7992 -5695.9720 -2763.2654 -1133.5266 19.3541 4.5179 5.0377 -5.3417 -18.7079 -0.1688 -1402.8812 -1192.1449 -620.9684 9.5115 37.1064 0.6954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:11,22,23,17,18,19,20,12,13,14,15,5,6,21,16,7,8,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s3;s3;s4s7;s4s8;s3;s7;s8;s9;s10;s1;s12;s13;s14s17;s15s18;s2s16;s2;s2;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057817 0.000000 4.117585 7.093286 0.000000 1.460176 4.461309 2.662353 0.000000 3.893408 6.568506 1.583986 2.563672 0.000000 2.557175 5.037948 2.595678 1.576947 1.561454 0.000000 3.768479 6.796127 1.538745 2.474593 2.486520 2.907234 0.000000 3.710932 6.558224 1.540346 2.470687 2.477746 2.901599 2.466111 0.000000 2.508973 5.473616 2.484786 1.534400 2.899926 2.497194 1.422805 2.839391 0.000000 2.424358 5.175289 2.484096 1.528502 2.880115 2.477423 2.848560 1.420963 2.460030 0.000000 5.651872 8.618211 1.534861 4.197191 2.564800 3.949647 2.581736 2.582691 3.852182 3.850965 0.000000 4.951261 7.910769 2.632156 3.793614 3.649113 4.213713 1.409472 3.654544 2.447604 4.168745 3.017759 0.000000 4.867453 7.519323 2.636045 3.787458 3.627313 4.195718 3.666608 1.409525 4.165916 2.443800 3.023123 4.628091 0.000000 2.952398 5.494435 3.807068 2.617804 4.218906 3.658023 2.459277 4.143671 1.406748 3.623862 5.037908 2.837368 5.383843 0.000000 2.805704 4.903728 3.810166 2.602460 4.170410 3.599797 4.176915 2.464177 3.642469 1.405753 5.043390 5.419964 2.843777 4.562476 0.000000 1.469829 2.525548 5.034521 2.501189 4.455331 2.951058 4.574824 4.936783 3.282564 3.765991 6.540725 5.639531 6.179808 3.408758 4.208370 0.000000 5.189732 7.924481 3.905933 4.345891 4.761909 4.986329 2.446118 4.747075 2.817306 4.952145 4.434316 1.417114 5.760343 2.451633 6.086197 5.708536 0.000000 5.067760 7.336955 3.907952 4.332894 4.720797 4.946297 4.770137 2.444603 4.955455 2.809524 4.439930 5.778225 1.417383 6.054356 2.454301 6.462531 6.758052 0.000000 4.367171 6.832190 4.362782 3.891248 4.994060 4.766245 2.830933 4.942179 2.438614 4.732851 5.270473 2.454404 6.076551 1.416402 5.723092 4.749903 1.413341 6.874370 0.000000 4.221817 6.138270 4.363879 3.875141 4.939208 4.707438 4.975686 2.830868 4.747330 2.431603 5.274862 6.112426 2.456626 5.710548 1.416726 5.620375 6.900188 1.414056 6.723464 0.000000 2.419357 1.478876 6.413421 3.781687 5.952094 4.444372 5.859844 6.128955 4.476038 4.822139 7.939690 6.836911 7.262130 4.273333 4.901833 1.534057 6.701914 7.317863 5.545242 6.267680 0.000000 4.114949 1.474889 8.198963 5.564055 7.849178 6.358131 7.814394 7.524897 6.456260 6.106678 9.724916 8.854375 8.368587 6.297547 5.600563 3.794753 8.740312 8.006567 7.556186 6.699605 2.462585 0.000000 4.012399 1.473881 7.756035 5.247578 6.954936 5.412803 7.608554 7.329956 6.365212 6.024691 9.238927 8.772448 8.305736 6.506006 5.834764 3.181284 8.872918 8.173632 7.843230 7.030987 2.464784 2.448602 0.000000 4.583189 7.179445 2.199609 3.316454 1.105657 2.208089 2.745061 3.444833 3.302609 3.890010 2.773554 3.585397 4.569474 4.438790 5.222893 4.891535 4.644825 5.752288 5.003121 6.022918 6.421929 8.504926 7.480825 0.000000 4.542818 7.013189 2.196887 3.308403 1.105383 2.206607 3.448895 2.723602 3.901508 3.265147 2.773937 4.585736 3.539038 5.260301 4.354199 5.137067 5.785587 4.566645 6.067497 4.904483 6.596719 8.307594 7.275651 1.785976 0.000000 2.769077 4.741950 3.341707 2.189050 2.213885 1.104869 3.908790 3.288833 3.453803 2.718689 4.608507 5.259546 4.378027 4.581818 3.500985 3.106403 6.059009 4.906980 5.781296 4.543426 4.467004 6.095885 4.929282 2.950616 2.346485 0.000000 2.846742 4.999059 3.336190 2.206915 2.202455 1.104303 3.299469 3.905353 2.760677 3.447917 4.598331 4.408629 5.244537 3.612756 4.542865 2.694387 4.977906 6.027541 4.652582 5.737728 4.218724 6.377030 5.240824 2.332607 2.938455 1.790011 0.000000 6.152663 9.095703 2.186461 4.703087 2.813120 4.258973 2.843623 3.534409 4.170701 4.663790 1.105124 2.949466 4.118772 5.226545 5.950124 6.850001 4.311606 5.533176 5.280735 6.308247 8.300571 10.263436 9.645096 2.566001 3.129734 5.015843 4.672484 0.000000 6.125045 8.965928 2.184845 4.699202 2.802783 4.252244 3.532028 2.844002 4.663235 4.163059 1.105002 4.113278 2.946681 5.945213 5.212428 7.026460 5.527939 4.300012 6.304512 5.261794 8.437388 10.103682 9.484593 3.112224 2.555291 4.678999 4.994756 1.782719 0.000000 6.131350 9.152513 2.198934 4.723771 3.543801 4.784600 2.880227 2.877889 4.198738 4.200597 1.105329 2.991003 3.000864 5.242605 5.267126 7.144726 4.340935 4.362631 5.298203 5.325420 8.456683 10.150722 9.902710 3.799968 3.794284 5.467367 5.463032 1.788321 1.787643 0.000000 5.913691 8.914626 2.893286 4.654529 4.000811 4.885187 2.179939 4.027871 3.445597 4.833033 2.681185 1.095109 4.777015 3.932351 6.082995 6.632418 2.177826 6.035669 3.442892 6.595388 7.881108 9.884573 9.734714 3.827655 4.786320 5.889054 5.132209 2.427838 3.767378 2.472575 0.000000 5.844377 8.568345 2.900066 4.651486 3.989011 4.876307 4.037719 2.180892 4.829985 3.442885 2.690781 4.772526 1.095179 6.045787 3.938907 7.104468 6.011426 2.178887 6.555274 3.445382 8.257545 9.448510 9.317102 4.777664 3.796717 5.118182 5.878730 3.776827 2.433790 2.481836 4.666984 0.000000 2.619415 4.685408 4.652844 2.862074 4.884794 4.004105 3.447852 4.770801 2.169879 3.952144 5.990801 3.931326 5.993071 1.094615 4.641192 2.860908 3.447067 6.467436 2.187637 5.890385 3.405507 5.376024 5.771323 5.173467 5.877138 4.768344 3.875477 6.230380 6.830951 6.229022 5.026128 6.772817 0.000000 2.437700 3.963200 4.643761 2.828917 4.805612 3.904832 4.805640 3.445281 3.975901 2.160689 5.986313 6.042984 3.936972 4.665427 1.093546 3.729746 6.525816 3.456588 5.934250 2.200053 4.133969 4.550709 4.971170 5.809091 5.052349 3.700908 4.691149 6.823612 6.199233 6.255071 6.821712 5.032139 4.484480 0.000000 2.126669 2.716518 5.176979 2.859346 4.286694 2.738653 4.991146 5.125965 3.876406 4.039221 6.629049 6.147034 6.341414 4.261063 4.491965 1.108553 6.391164 6.644574 5.577667 5.847360 2.190700 4.161705 2.857534 4.695419 4.800027 2.592254 2.405636 6.906495 6.974001 7.363791 7.056733 7.233458 3.869701 4.064991 0.000000 2.133125 3.454481 4.968624 2.730319 4.417971 3.075032 4.259807 5.176107 2.999829 4.194542 6.407513 5.129598 6.516472 2.864438 4.890857 1.110948 5.041468 6.989565 4.053738 6.296320 2.172020 4.616736 4.037537 4.628231 5.258810 3.540833 2.521325 6.558542 7.016109 7.007244 6.139532 7.350333 2.374380 4.562116 1.797484 0.000000 6.264647 8.935638 4.805260 5.441339 5.703328 6.033720 3.437839 5.697664 3.913319 6.000197 5.084017 2.180345 6.606059 3.444122 7.111977 6.734563 1.096015 7.627844 2.178126 7.852405 7.672624 9.703777 9.892936 5.479795 6.699223 7.116831 5.979025 4.833636 6.188533 4.860334 2.503806 6.739890 4.353340 7.568943 7.428103 6.007057 0.000000 6.138636 8.285588 4.808375 5.428642 5.661838 5.993342 5.722661 3.436446 6.004265 3.905728 5.091566 6.626521 2.179875 7.077684 3.446265 7.536841 7.627895 1.096219 7.823668 2.178687 8.344881 8.877919 9.110143 6.664283 5.399403 5.907509 7.083302 6.195701 4.822751 4.885691 6.768433 2.504015 7.503828 4.365376 7.700818 8.082589 8.431856 0.000000 5.029394 7.158916 5.457878 4.791801 6.046516 5.710769 3.926783 5.982909 3.432418 5.675658 6.343441 3.446445 7.088177 2.181172 6.552588 5.251794 2.178506 7.806645 1.095967 7.572070 5.809076 7.740506 8.206685 6.015715 7.128873 6.695496 5.497212 6.313928 7.388803 6.322649 4.345474 7.583676 2.522024 6.646560 6.158388 4.491053 2.507447 8.740525 0.000000 4.873568 6.325670 5.459379 4.775854 5.982546 5.641538 6.025195 3.926899 5.698646 3.426755 6.348344 7.138748 3.447881 6.552105 2.180820 6.226026 7.850880 2.178415 7.588315 1.096052 6.659191 6.689157 7.224183 7.075013 5.900587 5.366527 6.642513 7.392896 6.289432 6.356633 7.638769 4.346979 6.608565 2.540837 6.453118 7.000030 8.790417 2.506670 8.367497 0.000000 3.366742 2.161002 7.137183 4.598100 6.571122 5.074554 6.482154 7.029230 5.114017 5.788522 8.634282 7.346311 8.230947 4.737973 5.983208 2.165623 7.082473 8.373314 5.873309 7.364473 1.123147 2.945475 2.659211 6.886025 7.260943 5.151086 4.620798 8.878609 9.171911 9.192088 8.397976 9.190606 3.833849 5.249189 2.636901 2.373038 7.985812 9.415925 6.000150 7.779071 0.000000 2.514756 2.107494 6.461616 3.870480 6.267324 4.863030 5.745585 6.101168 4.326176 4.792201 7.978008 6.608889 7.182256 3.895180 4.796307 2.142172 6.332344 7.185222 5.089795 6.117862 1.105573 2.525653 3.385767 6.773799 6.988293 5.031841 4.743212 8.383489 8.561291 8.360121 7.681911 8.184172 2.905632 4.019286 3.069648 2.566729 7.258679 8.189124 5.244592 6.472559 1.792991 0.000000 3.939691 2.118974 7.932402 5.356229 7.797613 6.389114 7.462838 7.180608 6.113309 5.773370 9.440603 8.434021 7.962743 5.870439 5.193910 3.932439 8.262205 7.550506 7.069840 6.237434 2.689190 1.104151 3.398241 8.497961 8.311919 6.246379 6.506556 10.028192 9.876464 9.754640 9.465614 9.043182 4.943644 4.149934 4.525745 4.694995 9.194991 8.395767 7.217322 6.196581 3.342021 2.294318 0.000000 4.888252 2.183429 9.005828 6.346087 8.616127 7.096938 8.499527 8.445201 7.101474 7.039123 10.539985 9.452917 9.358655 6.769312 6.633285 4.321392 9.205052 9.058331 7.940727 7.771080 2.828405 1.121291 2.807944 9.179588 9.137403 6.899262 6.969842 11.006639 10.974165 10.976232 10.512586 10.427665 5.768120 5.604932 4.705904 4.967198 10.116337 9.948893 7.992255 7.783160 2.889652 2.874380 1.801824 0.000000 4.784961 2.118058 8.749852 6.180114 8.367664 6.899997 8.522636 7.947218 7.219540 6.534584 10.252493 9.638035 8.663805 7.199642 5.846690 4.586892 9.625854 8.156725 8.497161 6.797742 3.409507 1.105194 2.671225 9.093717 8.702458 6.483780 7.014861 10.855485 10.532993 10.687217 10.634830 9.753511 6.334963 4.766460 4.779988 5.511039 10.615731 8.948930 8.739839 6.637343 3.920475 3.563154 1.786346 1.797331 0.000000 3.768513 2.127900 7.136786 4.788937 6.175448 4.665195 7.101390 6.837290 5.961718 5.636468 8.570832 8.299910 7.860584 6.265419 5.632925 2.860152 8.517395 7.864107 7.604745 6.848115 2.706584 3.404704 1.104127 6.645037 6.442691 4.116162 4.438317 8.920377 8.766297 9.318150 9.208446 8.816965 5.675224 4.923329 2.184723 3.676169 9.551042 8.824547 8.071139 7.166956 2.910134 3.758581 4.227292 3.833888 3.660711 0.000000 4.700977 2.118196 8.345468 5.903827 7.550501 6.055748 8.339778 7.769268 7.141918 6.462819 9.802689 9.566441 8.608084 7.382056 6.072396 4.102670 9.746836 8.322868 8.751613 7.124443 3.411533 2.670795 1.104569 8.160638 7.741292 5.421319 6.018102 10.284293 9.952805 10.458767 10.500365 9.632174 6.670619 5.167960 3.719293 5.043670 10.788480 9.180655 9.150921 7.173393 3.712326 4.208985 3.658083 3.123251 2.415070 1.781294 0.000000 4.784749 2.175325 8.554554 6.033206 7.715171 6.164343 8.281792 8.247680 7.000531 6.954527 10.038853 9.358350 9.291655 6.972410 6.847868 3.724643 9.333043 9.217746 8.230660 8.084336 2.818601 2.801584 1.121919 8.128821 8.103110 5.774550 5.823702 10.363516 10.340525 10.715977 10.347582 10.291274 6.163743 5.981822 3.461568 4.363298 10.305299 10.174830 8.477949 8.291933 2.550760 3.713562 3.821547 2.699001 3.123769 1.799452 1.801621 0.000000 0.3768344 0.1894322 0.1513767 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15805 LenP2D= 49770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.487477728450 -943.627097011966 -0.139619283515 -943.862496977783 -0.235399965817 -943.863984735697 -0.001487757914 -943.872897513784 -0.008912778087 -943.873742370406 -0.000844856622 -943.873777596918 -0.000035226512 -943.873783246387 -0.000005649469 -943.873740410247 0.000042836140 -943.873741027201 -0.000000616953 -943.873740854943 0.000000172258 -943.873741164009 -0.000000309066 -943.873741169103 -0.000000005095 -943.873741169667 -0.000000000563 -943.873741169722 -0.000000000055 -943.873741169758 -0.000000000036 -943.873741170 16 9.401810586786e+02 -6.169121878789e+03 2.297899726435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 4160749568 MDV= 3386654333 LenX= 3386654333 LenY= 3386575492 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28525433e-01 -6.01996856e-01 6.77683415e-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 8 7 6 6 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 0.005916191 0.007439190 -0.022526482 0.008737930 0.009450405 0.002029997 -0.003949730 0.000097719 0.002629743 -0.019242688 -0.005107396 0.008099397 0.005508744 0.004019997 0.002636162 -0.012253618 0.000862186 0.019739305 0.008108927 0.013473385 0.005397604 0.008672828 -0.016342660 0.003937161 -0.011023285 0.010270405 0.006661939 0.000713257 -0.011090383 0.004166587 0.000547405 -0.000097024 -0.004721675 -0.007019701 0.000080187 0.003861038 -0.006365913 -0.001304805 0.003952832 -0.001958995 -0.000000631 -0.016879270 0.012082964 -0.002284165 -0.001207143 0.041709952 -0.008207218 0.014722890 -0.001705181 -0.012366606 -0.003400843 -0.003095513 0.010789134 -0.005450052 -0.005269071 -0.010621064 -0.005295772 -0.003409256 0.010673910 -0.005360536 -0.014795622 0.010617673 -0.010110687 -0.002671621 0.008414686 -0.006108224 -0.000812765 0.016586612 0.002610039 -0.004158042 -0.004817131 0.000609715 -0.005382115 0.004505488 0.000580481 0.002694493 0.005829812 -0.003638762 0.005627448 -0.005272170 -0.004624447 0.000569959 -0.005116027 0.003064839 0.000161715 0.005082201 0.002820567 -0.004449929 -0.000284307 -0.004706391 -0.006651629 0.001518265 0.002461603 -0.006268455 -0.002110859 0.003100896 0.005948302 0.004394385 0.001417723 0.006588008 -0.002790994 -0.000058844 0.000097864 0.003473755 0.010208786 -0.012289502 -0.007435557 -0.007716923 -0.003598684 -0.005236212 -0.001593417 -0.004147620 0.004634134 -0.001804366 0.002485816 -0.004612378 -0.003396616 0.001758655 0.004882624 -0.003759910 0.006023533 -0.014404659 0.006280203 0.001496439 0.000507049 -0.006884824 -0.001565509 -0.002041899 -0.005994326 0.011796430 -0.010377585 0.003673783 0.001787668 0.004882453 0.002994658 -0.006836060 -0.002086498 0.000885340 0.004910086 0.003929806 -0.001381716 0.004975891 -0.012407232 0.008077936 0.041709952 0.007944215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.903783841721 -943.903925458452 -0.000141616731 -943.903924355869 0.000001102583 -943.903681660911 0.000242694958 -943.903682036021 -0.000000375110 -943.903682181289 -0.000000145268 -943.903682489744 -0.000000308456 -943.903682505129 -0.000000015385 -943.903682505563 -0.000000000433 -943.903682505779 -0.000000000217 -943.903682505805 -0.000000000025 -943.903682506 11 9.389537755527e+02 -6.095217880407e+03 2.261820035065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 4160749568 MDV= 3386654333 LenX= 3386654333 LenY= 3386575492 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V -18.755630 -13.984880 -9.961662 -9.939604 -9.922890 -9.919405 -9.908123 -9.906491 -9.905297 -9.902405 -9.901701 -9.899627 -9.899394 -9.899056 -9.898907 -9.898481 -9.897835 -9.897798 -9.894481 -9.894186 -9.892710 -9.888149 -9.886259 -0.930328 -0.832099 -0.806089 -0.764103 -0.737273 -0.714319 -0.674631 -0.667564 -0.665296 -0.659973 -0.649465 -0.633345 -0.607061 -0.581060 -0.571370 -0.543940 -0.533124 -0.529272 -0.516211 -0.501381 -0.471857 -0.466987 -0.454491 -0.432558 -0.425573 -0.410795 -0.406821 -0.404719 -0.401643 -0.393595 -0.388751 -0.383886 -0.383110 -0.371380 -0.368947 -0.363656 -0.354071 -0.344833 -0.341855 -0.336787 -0.330930 -0.324296 -0.322468 -0.319262 -0.315649 -0.312276 -0.309913 -0.306726 -0.301515 -0.292900 -0.287541 -0.276448 -0.265910 -0.249489 -0.216273 -0.215623 -0.211182 -0.204289 -0.196947 -0.153800 -0.035752 -0.033119 -0.017840 -0.015459 0.062098 0.074149 0.079190 0.085636 0.089583 0.095610 0.104332 0.106036 0.108394 0.113662 0.115958 0.118134 0.126145 0.127504 0.135223 0.137835 0.139973 0.144731 0.146841 0.152995 0.154378 0.157830 0.163890 0.165350 0.173799 0.175111 0.180645 0.185946 0.188289 0.189608 0.196129 0.199825 0.202107 0.208420 0.214406 0.225287 0.232374 0.236301 0.240018 0.243553 0.249223 0.253659 0.254472 0.258315 0.261905 0.263440 0.273109 0.280907 0.283989 0.284762 0.293114 0.302995 0.311369 0.315344 0.316799 0.330050 0.332132 0.334100 0.341677 0.343726 0.346856 0.352617 0.354598 0.357617 0.360979 0.366790 0.370583 0.373557 0.380055 0.382903 0.385850 0.389027 0.396020 0.397723 0.409571 0.416623 0.418713 0.426382 0.428060 0.433031 0.436882 0.438328 0.441332 0.459515 0.474288 0.477465 0.481511 0.487799 0.488211 0.497238 0.511452 0.528901 0.532546 0.535485 0.551301 0.561714 0.574913 0.582033 0.588518 0.602705 0.621472 0.624923 0.638216 0.642878 0.650234 0.659271 0.666151 0.682788 0.697655 0.704074 0.714154 0.719531 0.737129 0.759704 0.765885 0.779514 0.793307 0.815240 0.854788 0.870484 0.898816 0.909324 0.913480 0.921696 0.930698 0.937459 0.943786 0.952331 0.963081 0.968148 0.971975 0.987016 1.004925 1.016256 1.023457 1.040158 1.045685 1.064626 1.072953 1.084261 1.085593 1.108772 1.115080 1.127562 1.128744 1.140998 1.149258 1.152887 1.167388 1.178641 1.181522 1.187605 1.216102 1.222174 1.246714 1.253315 1.276911 1.281405 1.297835 1.306521 1.349233 1.370351 1.408179 1.414687 1.433280 1.504684 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85934 0.93572 0.95239 0.95692 1.25332 1.21151 0.18064 0.40150 0.41403 1.15937 0.83098 0.83217 0.71778 1.06037 1.06268 0.89265 0.24960 0.24229 0.03204 1.17431 0.81372 0.71526 0.61257 0.87751 0.86227 0.85201 0.00587 0.08454 0.04006 1.17441 0.81359 0.72956 0.62993 0.73829 0.90830 0.88112 -0.03239 0.11186 0.07474 1.17434 0.81412 0.72257 0.64517 0.84447 0.93193 0.86216 0.08594 0.22695 0.13885 1.17431 0.81414 0.72293 0.64290 0.87479 0.93397 0.84433 0.13558 0.23407 0.10684 1.17438 0.81375 0.75171 0.40700 0.91096 0.87209 0.80550 -0.10319 -0.03528 0.08366 1.17438 0.81376 0.75079 0.40904 0.91122 0.87670 0.80192 -0.11282 -0.04682 0.10249 1.17436 0.81373 0.75252 0.39781 0.90846 0.87117 0.81725 -0.07973 0.00145 0.08229 1.17435 0.81373 0.75254 0.40993 0.91148 0.87617 0.81299 -0.11694 -0.02313 0.12663 1.17421 0.81426 0.72060 0.74580 0.87444 0.92495 0.92112 0.16292 0.25354 0.23817 1.17436 0.81400 0.74940 0.56899 0.93579 0.87785 0.80879 0.21732 0.07386 0.20381 1.17436 0.81401 0.74888 0.56637 0.93449 0.88501 0.80335 0.21365 0.06667 0.21891 1.17436 0.81401 0.74976 0.55946 0.93870 0.87434 0.80938 0.20317 0.08930 0.18867 1.17437 0.81400 0.75082 0.57169 0.95608 0.87578 0.78716 0.22681 0.07354 0.20411 1.17440 0.81408 0.74382 0.62704 0.81867 0.88289 0.88545 0.04156 0.13817 0.13164 1.17441 0.81412 0.75273 0.53891 0.91384 0.88458 0.80665 0.02736 0.14973 0.19060 1.17441 0.81412 0.75269 0.53814 0.91479 0.89253 0.79706 0.01700 0.14658 0.20457 1.17441 0.81413 0.75260 0.54124 0.90901 0.88392 0.81271 -0.00517 0.15174 0.21830 1.17441 0.81414 0.75334 0.53423 0.91027 0.89421 0.79956 -0.01232 0.13602 0.22906 1.17434 0.81413 0.73134 0.64245 0.87329 0.82181 0.93570 0.10099 0.10171 0.17378 1.17431 0.81435 0.73487 0.68182 0.88617 0.93299 0.85210 0.17918 0.21622 0.14292 1.17430 0.81435 0.73427 0.68430 0.90472 0.93718 0.83242 0.19055 0.22671 0.11840 0.51483 0.26484 0.51466 0.25971 0.51342 0.24934 0.51724 0.25095 0.51088 0.26701 0.51070 0.26550 0.51022 0.26509 0.51835 0.23144 0.51854 0.23338 0.51636 0.23065 0.51134 0.19631 0.51732 0.27533 0.51544 0.29024 0.51643 0.26153 0.51660 0.26358 0.51644 0.25976 0.51637 0.26068 0.50922 0.31909 0.51201 0.26768 0.51349 0.25353 0.50902 0.30784 0.51319 0.26603 0.51536 0.26414 0.51313 0.26004 0.50803 0.30850 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 O N C C 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 -0.297707 -0.079935 -0.038125 -0.029417 -0.446511 -0.483866 0.319414 0.319351 0.260692 0.262251 -0.830024 -0.424174 -0.425694 -0.401135 -0.434356 -0.257708 -0.252923 -0.251893 -0.252864 -0.232920 -0.369527 -0.614930 -0.617190 0.220325 0.225630 0.237236 0.231810 0.222109 0.223798 0.224694 0.250202 0.248081 0.252993 0.292353 0.207346 0.194319 0.222042 0.219814 0.223798 0.222945 0.171692 0.220313 0.232979 0.183135 0.220779 0.220497 0.226827 0.183473 0.00000 3.22973162e-01 -4.83083219e-01 6.78014619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8209 -1.2279 1.7233 2.2697 -119.0101 -133.3609 -135.4930 -2.0666 -1.6564 0.1161 10.2779 -4.0729 -6.2050 -2.0666 -1.6564 0.1161 -12.4490 18.6502 -19.0736 -18.8359 4.9972 -4.4352 1.4380 3.7103 -41.7943 -1.1356 -6155.7838 -2820.6670 -1145.2497 -83.6127 5.9670 -129.8914 -8.5474 -15.3918 -10.1026 -1487.8156 -1271.6998 -640.9570 -2.3571 35.5136 -39.8732 0 -943.9036825 6.727E-9 9.867E-6 7.6413822,-3.0281049,-4.6132774,-1.5364518,-1.2314985,0.0863126 C01 [X(C21H25N1O1)] 0.3229732 -0.4830832 0.6780146 @ 0.000022742 -0.000021888 0.000030402 0.000011636 -0.000023371 0.000003952 -0.000002998 -0.000007938 -0.000003523 0.000010198 -0.000012614 -0.000004968 0.000009231 -0.000000422 -0.000007817 -0.000015873 0.000009641 0.000003500 -0.000011121 -0.000005798 -0.000004697 0.000006975 -0.000003109 0.000006177 0.000009800 0.000018997 -0.000000138 -0.000013272 0.000008988 -0.000001228 -0.000002642 -0.000002994 -0.000004808 -0.000000205 0.000004051 -0.000004519 -0.000004161 -0.000000408 -0.000007229 0.000000017 -0.000010933 0.000004070 0.000015241 0.000001053 -0.000010540 -0.000043933 0.000045453 -0.000014517 0.000004179 -0.000000915 -0.000009827 0.000008385 -0.000003453 -0.000004716 0.000000859 -0.000003304 0.000006044 0.000002000 -0.000000064 -0.000000466 0.000027726 0.000021950 -0.000002011 -0.000005699 0.000013660 0.000000116 -0.000000273 0.000002401 0.000012385 -0.000011862 0.000003113 -0.000001070 -0.000011589 0.000000414 -0.000006630 0.000001906 0.000001321 0.000002404 -0.000002318 0.000004450 -0.000010438 -0.000005705 0.000001674 -0.000007143 -0.000003837 -0.000001000 -0.000008892 0.000000958 -0.000000442 -0.000010241 0.000000441 -0.000004823 -0.000005375 0.000001815 0.000000627 -0.000009712 0.000000987 0.000000761 0.000002520 0.000004846 -0.000003044 0.000001497 -0.000004093 -0.000006299 0.000006981 0.000000345 -0.000010980 0.000007271 0.000000789 -0.000000671 -0.000003420 0.000002405 -0.000001473 -0.000008908 0.000002550 0.000000833 -0.000002239 0.000002983 -0.000000617 -0.000003621 -0.000006214 0.000006479 0.000016045 0.000007851 -0.000004445 0.000004599 0.000008763 0.000004079 0.000004813 -0.000001315 -0.000003058 0.000007952 0.000003759 -0.000008375 0.000007331 -0.000016792 0.000000502 0.000010854 -0.000003850 -0.000003967 0.000007295 -0.000001635 -0.000004041 0.000012488 282.2307999999998 AuxInfo=1/0/N:11,22,23,17,18,19,20,12,13,14,15,5,6,21,16,7,8,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s3;s3;s4s7;s4s8;s3;s7;s8;s9;s10;s1;s12;s13;s14s17;s15s18;s2s16;s2;s2;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029264 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:11,22,23,17,18,19,20,12,13,14,15,5,6,21,16,7,8,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s3;s3;s4s7;s4s8;s3;s7;s8;s9;s10;s1;s12;s13;s14s17;s15s18;s2s16;s2;s2;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9997.inp" -scrdir="/scratch/" chk=000029264-Freq.chk nprocshared=8 mem=31GB #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 000029264 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 16 14 12 12 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 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000048 0.099927 0.024953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.5403555925 280 652 280 83 83 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:11,22,23,17,18,19,20,12,13,14,15,5,6,21,16,7,8,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s3;s3;s4s7;s4s8;s3;s7;s8;s9;s10;s1;s12;s13;s14s17;s15s18;s2s16;s2;s2;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057817 0.000000 4.117584 7.093285 0.000000 1.460176 4.461309 2.662353 0.000000 3.893407 6.568506 1.583985 2.563672 0.000000 2.557175 5.037948 2.595679 1.576947 1.561455 0.000000 3.768479 6.796127 1.538745 2.474593 2.486520 2.907235 0.000000 3.710931 6.558223 1.540347 2.470687 2.477746 2.901600 2.466111 0.000000 2.508973 5.473616 2.484786 1.534400 2.899926 2.497195 1.422805 2.839392 0.000000 2.424358 5.175289 2.484096 1.528503 2.880114 2.477423 2.848560 1.420962 2.460030 0.000000 5.651871 8.618211 1.534862 4.197191 2.564800 3.949647 2.581736 2.582692 3.852182 3.850964 0.000000 4.951261 7.910769 2.632156 3.793614 3.649113 4.213714 1.409472 3.654544 2.447604 4.168745 3.017759 0.000000 4.867453 7.519323 2.636045 3.787458 3.627313 4.195719 3.666608 1.409525 4.165916 2.443800 3.023123 4.628090 0.000000 2.952397 5.494434 3.807068 2.617804 4.218906 3.658023 2.459277 4.143671 1.406748 3.623862 5.037909 2.837369 5.383843 0.000000 2.805704 4.903727 3.810166 2.602459 4.170409 3.599797 4.176915 2.464176 3.642469 1.405753 5.043390 5.419964 2.843777 4.562476 0.000000 1.469829 2.525549 5.034520 2.501190 4.455331 2.951058 4.574824 4.936784 3.282564 3.765992 6.540725 5.639531 6.179809 3.408758 4.208370 0.000000 5.189732 7.924481 3.905933 4.345890 4.761909 4.986329 2.446118 4.747075 2.817305 4.952145 4.434316 1.417114 5.760343 2.451633 6.086197 5.708535 0.000000 5.067760 7.336955 3.907952 4.332895 4.720797 4.946298 4.770137 2.444603 4.955455 2.809523 4.439929 5.778225 1.417383 6.054356 2.454302 6.462531 6.758052 0.000000 4.367171 6.832190 4.362783 3.891248 4.994060 4.766245 2.830934 4.942179 2.438613 4.732852 5.270473 2.454405 6.076551 1.416402 5.723092 4.749903 1.413341 6.874370 0.000000 4.221817 6.138270 4.363879 3.875142 4.939209 4.707439 4.975686 2.830868 4.747331 2.431603 5.274862 6.112426 2.456626 5.710549 1.416727 5.620376 6.900189 1.414057 6.723464 0.000000 2.419358 1.478876 6.413421 3.781687 5.952094 4.444372 5.859844 6.128956 4.476039 4.822140 7.939690 6.836911 7.262131 4.273333 4.901833 1.534058 6.701914 7.317864 5.545242 6.267681 0.000000 4.114950 1.474889 8.198963 5.564055 7.849179 6.358131 7.814394 7.524897 6.456261 6.106679 9.724916 8.854375 8.368587 6.297547 5.600563 3.794753 8.740311 8.006567 7.556185 6.699606 2.462585 0.000000 4.012399 1.473881 7.756034 5.247578 6.954936 5.412803 7.608554 7.329956 6.365212 6.024691 9.238927 8.772447 8.305736 6.506005 5.834763 3.181284 8.872917 8.173633 7.843230 7.030987 2.464784 2.448602 0.000000 4.583188 7.179445 2.199608 3.316454 1.105657 2.208089 2.745061 3.444833 3.302609 3.890010 2.773554 3.585397 4.569474 4.438790 5.222893 4.891536 4.644825 5.752287 5.003121 6.022918 6.421930 8.504926 7.480825 0.000000 4.542818 7.013189 2.196887 3.308403 1.105382 2.206607 3.448895 2.723603 3.901508 3.265147 2.773938 4.585736 3.539038 5.260301 4.354199 5.137067 5.785587 4.566646 6.067497 4.904484 6.596719 8.307594 7.275650 1.785975 0.000000 2.769076 4.741950 3.341706 2.189050 2.213885 1.104869 3.908790 3.288833 3.453804 2.718688 4.608508 5.259546 4.378028 4.581818 3.500984 3.106403 6.059008 4.906980 5.781296 4.543426 4.467004 6.095885 4.929281 2.950617 2.346485 0.000000 2.846741 4.999059 3.336190 2.206915 2.202455 1.104303 3.299469 3.905353 2.760677 3.447917 4.598331 4.408629 5.244537 3.612756 4.542865 2.694386 4.977906 6.027540 4.652582 5.737728 4.218723 6.377030 5.240823 2.332608 2.938455 1.790011 0.000000 6.152662 9.095703 2.186460 4.703087 2.813119 4.258973 2.843623 3.534409 4.170701 4.663790 1.105123 2.949465 4.118772 5.226545 5.950123 6.850001 4.311606 5.533175 5.280735 6.308247 8.300571 10.263436 9.645095 2.566001 3.129734 5.015843 4.672484 0.000000 6.125045 8.965929 2.184846 4.699203 2.802783 4.252244 3.532029 2.844003 4.663235 4.163059 1.105003 4.113278 2.946681 5.945213 5.212428 7.026461 5.527940 4.300012 6.304513 5.261794 8.437389 10.103683 9.484593 3.112223 2.555291 4.679000 4.994757 1.782719 0.000000 6.131349 9.152512 2.198934 4.723770 3.543800 4.784600 2.880227 2.877890 4.198738 4.200597 1.105328 2.991002 3.000864 5.242604 5.267126 7.144726 4.340935 4.362631 5.298204 5.325420 8.456683 10.150722 9.902709 3.799966 3.794284 5.467367 5.463032 1.788320 1.787643 0.000000 5.913691 8.914626 2.893287 4.654529 4.000812 4.885187 2.179939 4.027872 3.445597 4.833033 2.681185 1.095109 4.777015 3.932351 6.082995 6.632419 2.177826 6.035669 3.442892 6.595389 7.881108 9.884573 9.734713 3.827655 4.786320 5.889055 5.132209 2.427838 3.767379 2.472576 0.000000 5.844376 8.568345 2.900066 4.651485 3.989010 4.876307 4.037719 2.180891 4.829985 3.442884 2.690781 4.772525 1.095179 6.045787 3.938907 7.104468 6.011426 2.178886 6.555274 3.445382 8.257545 9.448510 9.317101 4.777663 3.796717 5.118181 5.878729 3.776826 2.433790 2.481836 4.666984 0.000000 2.619414 4.685408 4.652844 2.862074 4.884794 4.004105 3.447852 4.770801 2.169879 3.952145 5.990801 3.931327 5.993071 1.094615 4.641192 2.860908 3.447066 6.467436 2.187636 5.890386 3.405507 5.376024 5.771322 5.173467 5.877138 4.768343 3.875477 6.230379 6.830952 6.229022 5.026128 6.772817 0.000000 2.437700 3.963200 4.643761 2.828918 4.805612 3.904832 4.805641 3.445281 3.975902 2.160689 5.986313 6.042984 3.936972 4.665427 1.093546 3.729746 6.525816 3.456588 5.934250 2.200053 4.133969 4.550709 4.971170 5.809090 5.052349 3.700907 4.691148 6.823612 6.199234 6.255071 6.821713 5.032139 4.484481 0.000000 2.126669 2.716518 5.176978 2.859346 4.286693 2.738652 4.991146 5.125965 3.876406 4.039221 6.629048 6.147034 6.341414 4.261063 4.491964 1.108554 6.391164 6.644574 5.577667 5.847361 2.190700 4.161706 2.857534 4.695419 4.800027 2.592253 2.405635 6.906495 6.974001 7.363790 7.056732 7.233457 3.869701 4.064991 0.000000 2.133126 3.454481 4.968624 2.730320 4.417972 3.075033 4.259807 5.176108 2.999829 4.194543 6.407514 5.129599 6.516473 2.864438 4.890857 1.110948 5.041468 6.989566 4.053738 6.296321 2.172020 4.616736 4.037537 4.628232 5.258810 3.540833 2.521325 6.558542 7.016110 7.007244 6.139532 7.350333 2.374379 4.562117 1.797484 0.000000 6.264646 8.935638 4.805259 5.441339 5.703328 6.033720 3.437838 5.697664 3.913318 6.000197 5.084017 2.180345 6.606059 3.444123 7.111977 6.734563 1.096015 7.627843 2.178126 7.852405 7.672624 9.703777 9.892935 5.479795 6.699223 7.116831 5.979024 4.833635 6.188533 4.860333 2.503805 6.739889 4.353340 7.568943 7.428103 6.007057 0.000000 6.138636 8.285588 4.808375 5.428642 5.661838 5.993342 5.722661 3.436445 6.004265 3.905727 5.091566 6.626520 2.179875 7.077684 3.446265 7.536841 7.627895 1.096219 7.823669 2.178687 8.344882 8.877919 9.110143 6.664283 5.399403 5.907509 7.083302 6.195700 4.822751 4.885692 6.768433 2.504015 7.503829 4.365376 7.700818 8.082590 8.431856 0.000000 5.029394 7.158916 5.457878 4.791801 6.046516 5.710769 3.926783 5.982909 3.432418 5.675658 6.343441 3.446445 7.088177 2.181172 6.552588 5.251794 2.178505 7.806645 1.095967 7.572070 5.809076 7.740506 8.206684 6.015715 7.128873 6.695495 5.497212 6.313928 7.388803 6.322649 4.345474 7.583675 2.522023 6.646560 6.158387 4.491053 2.507447 8.740525 0.000000 4.873568 6.325670 5.459379 4.775854 5.982546 5.641538 6.025195 3.926899 5.698646 3.426755 6.348344 7.138748 3.447881 6.552105 2.180820 6.226026 7.850880 2.178415 7.588315 1.096052 6.659192 6.689157 7.224183 7.075012 5.900587 5.366526 6.642513 7.392895 6.289432 6.356633 7.638770 4.346979 6.608565 2.540837 6.453118 7.000030 8.790417 2.506670 8.367497 0.000000 3.366743 2.161003 7.137183 4.598100 6.571122 5.074554 6.482154 7.029230 5.114017 5.788523 8.634283 7.346311 8.230948 4.737972 5.983207 2.165623 7.082473 8.373314 5.873309 7.364474 1.123147 2.945476 2.659211 6.886025 7.260943 5.151086 4.620798 8.878609 9.171911 9.192087 8.397976 9.190606 3.833848 5.249189 2.636902 2.373038 7.985811 9.415925 6.000150 7.779071 0.000000 2.514756 2.107495 6.461616 3.870480 6.267324 4.863030 5.745585 6.101167 4.326176 4.792202 7.978008 6.608889 7.182256 3.895179 4.796307 2.142172 6.332343 7.185222 5.089794 6.117862 1.105573 2.525653 3.385767 6.773799 6.988293 5.031840 4.743212 8.383488 8.561291 8.360121 7.681911 8.184171 2.905632 4.019286 3.069649 2.566729 7.258678 8.189123 5.244591 6.472559 1.792992 0.000000 3.939691 2.118975 7.932402 5.356229 7.797613 6.389114 7.462838 7.180608 6.113309 5.773370 9.440603 8.434021 7.962743 5.870438 5.193910 3.932440 8.262204 7.550506 7.069840 6.237434 2.689190 1.104151 3.398241 8.497961 8.311919 6.246378 6.506555 10.028192 9.876465 9.754639 9.465613 9.043181 4.943643 4.149934 4.525746 4.694995 9.194990 8.395766 7.217322 6.196581 3.342021 2.294318 0.000000 4.888253 2.183429 9.005828 6.346087 8.616127 7.096938 8.499527 8.445201 7.101475 7.039123 10.539985 9.452918 9.358656 6.769312 6.633285 4.321392 9.205052 9.058331 7.940727 7.771080 2.828405 1.121291 2.807944 9.179588 9.137403 6.899261 6.969842 11.006639 10.974166 10.976232 10.512586 10.427665 5.768120 5.604932 4.705905 4.967198 10.116337 9.948894 7.992255 7.783160 2.889653 2.874380 1.801824 0.000000 4.784962 2.118058 8.749852 6.180114 8.367664 6.899996 8.522637 7.947217 7.219541 6.534584 10.252493 9.638035 8.663805 7.199641 5.846690 4.586892 9.625854 8.156726 8.497160 6.797742 3.409507 1.105194 2.671226 9.093717 8.702458 6.483779 7.014861 10.855485 10.532993 10.687216 10.634830 9.753511 6.334963 4.766460 4.779989 5.511039 10.615731 8.948930 8.739839 6.637343 3.920475 3.563154 1.786347 1.797331 0.000000 3.768513 2.127899 7.136785 4.788936 6.175448 4.665194 7.101389 6.837290 5.961718 5.636468 8.570831 8.299910 7.860584 6.265418 5.632924 2.860151 8.517394 7.864107 7.604745 6.848115 2.706584 3.404704 1.104127 6.645037 6.442691 4.116161 4.438316 8.920376 8.766297 9.318149 9.208446 8.816964 5.675223 4.923328 2.184723 3.676168 9.551041 8.824546 8.071138 7.166955 2.910134 3.758581 4.227292 3.833888 3.660711 0.000000 4.700977 2.118196 8.345467 5.903827 7.550500 6.055747 8.339777 7.769268 7.141918 6.462819 9.802688 9.566441 8.608084 7.382055 6.072396 4.102670 9.746835 8.322868 8.751612 7.124443 3.411533 2.670795 1.104569 8.160638 7.741291 5.421318 6.018101 10.284292 9.952805 10.458767 10.500365 9.632174 6.670618 5.167960 3.719293 5.043670 10.788480 9.180655 9.150920 7.173393 3.712326 4.208986 3.658084 3.123251 2.415070 1.781293 0.000000 4.784749 2.175325 8.554553 6.033205 7.715170 6.164342 8.281791 8.247679 7.000531 6.954527 10.038853 9.358349 9.291655 6.972409 6.847867 3.724642 9.333042 9.217746 8.230660 8.084336 2.818601 2.801585 1.121919 8.128821 8.103109 5.774549 5.823701 10.363516 10.340526 10.715977 10.347582 10.291273 6.163742 5.981821 3.461568 4.363298 10.305299 10.174830 8.477948 8.291933 2.550760 3.713562 3.821547 2.699001 3.123770 1.799452 1.801621 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:11,22,23,17,18,19,20,12,13,14,15,5,6,21,16,7,8,9,10,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:48ONCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s3;s3;s4s7;s4s8;s3;s7;s8;s9;s10;s1;s12;s13;s14s17;s15s18;s2s16;s2;s2;s5;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3768344 0.1894322 0.1513767 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= 17766 NPrTT= 89811 LenC2= 15805 LenP2D= 49770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.543770142918 -943.670880181401 -0.127110038483 -943.892288038783 -0.221407857382 -943.894903791537 -0.002615752754 -943.903043906043 -0.008140114506 -943.903666805513 -0.000622899470 -943.903713469565 -0.000046664052 -943.903721263771 -0.000007794206 -943.903689385290 0.000031878481 -943.903689997073 -0.000000611783 -943.903689793179 0.000000203894 -943.903690152210 -0.000000359030 -943.903690157365 -0.000000005156 -943.903690158123 -0.000000000758 -943.903690158278 -0.000000000155 -943.903690158244 0.000000000034 -943.903690158 16 9.389536952283e+02 -6.095217575348e+03 2.261819834369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189584. IVT= 258234 IEndB= 258234 NGot= 4160749568 MDV= 3386653865 LenX= 3386653865 LenY= 3386575024 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945383. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.86D+02 8.22D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.28D+02 2.06D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.90D-01 7.17D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 9.97D-05 1.10D-03. 81 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.53D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.29D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.70D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.762 3.216 246.851 -9.272 0.624 172.919 456.344 1.754 432.627 -30.067 1.467 301.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4415.500S Wed May 3 09:11:07 2017 -18.75564 -13.98490 -9.96166 -9.93961 -9.92290 -9.91942 -9.90813 -9.90649 -9.90529 -9.90240 -9.90171 -9.89962 -9.89939 -9.89905 -9.89890 -9.89847 -9.89785 -9.89779 -9.89448 -9.89419 -9.89271 -9.88815 -9.88626 -0.93033 -0.83211 -0.80608 -0.76410 -0.73727 -0.71432 -0.67463 -0.66756 -0.66530 -0.65998 -0.64946 -0.63335 -0.60706 -0.58106 -0.57137 -0.54394 -0.53312 -0.52927 -0.51621 -0.50138 -0.47186 -0.46698 -0.45449 -0.43256 -0.42557 -0.41080 -0.40683 -0.40472 -0.40165 -0.39359 -0.38875 -0.38388 -0.38311 -0.37138 -0.36895 -0.36366 -0.35407 -0.34483 -0.34186 -0.33679 -0.33093 -0.32430 -0.32247 -0.31926 -0.31565 -0.31227 -0.30991 -0.30673 -0.30152 -0.29290 -0.28754 -0.27645 -0.26591 -0.24949 -0.21627 -0.21563 -0.21118 -0.20429 -0.19695 -0.15381 -0.03575 -0.03312 -0.01784 -0.01546 0.06209 0.07414 0.07919 0.08563 0.08958 0.09561 0.10433 0.10603 0.10840 0.11366 0.11595 0.11813 0.12614 0.12750 0.13523 0.13784 0.13997 0.14473 0.14684 0.15300 0.15438 0.15782 0.16389 0.16535 0.17379 0.17511 0.18064 0.18594 0.18829 0.18960 0.19613 0.19982 0.20210 0.20841 0.21440 0.22529 0.23237 0.23629 0.24002 0.24355 0.24923 0.25364 0.25447 0.25831 0.26190 0.26344 0.27310 0.28088 0.28396 0.28476 0.29311 0.30300 0.31136 0.31533 0.31681 0.33003 0.33213 0.33410 0.34168 0.34372 0.34687 0.35262 0.35459 0.35761 0.36097 0.36678 0.37057 0.37355 0.38005 0.38290 0.38585 0.38903 0.39600 0.39775 0.40957 0.41663 0.41871 0.42639 0.42806 0.43302 0.43687 0.43833 0.44134 0.45950 0.47429 0.47746 0.48152 0.48778 0.48820 0.49725 0.51144 0.52887 0.53251 0.53544 0.55129 0.56171 0.57491 0.58202 0.58852 0.60269 0.62144 0.62491 0.63820 0.64287 0.65021 0.65924 0.66616 0.68278 0.69765 0.70407 0.71414 0.71952 0.73712 0.75970 0.76587 0.77952 0.79331 0.81524 0.85480 0.87049 0.89880 0.90932 0.91347 0.92169 0.93070 0.93746 0.94378 0.95233 0.96308 0.96813 0.97197 0.98702 1.00493 1.01625 1.02346 1.04015 1.04568 1.06462 1.07294 1.08425 1.08558 1.10876 1.11507 1.12756 1.12874 1.14100 1.14926 1.15288 1.16738 1.17864 1.18152 1.18757 1.21612 1.22217 1.24671 1.25330 1.27692 1.28140 1.29784 1.30651 1.34922 1.37035 1.40815 1.41469 1.43329 1.50468 1.51452 1.52218 1.65158 1.88818 22.30063 22.42290 22.50595 22.53047 22.56365 22.58769 22.59347 22.59503 22.60631 22.60993 22.62711 22.65231 22.68334 22.68643 22.71480 22.72240 22.72460 22.73129 22.81152 22.82687 22.83587 31.52465 41.63019 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 O N C C 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 -0.297519 -0.079898 -0.037832 -0.029790 -0.446544 -0.483674 0.319284 0.318784 0.260816 0.262131 -0.830089 -0.424034 -0.425489 -0.401206 -0.434075 -0.257843 -0.252955 -0.251876 -0.252869 -0.232890 -0.369559 -0.614824 -0.617267 0.220302 0.225637 0.237213 0.231797 0.222132 0.223824 0.224727 0.250195 0.248071 0.252977 0.292300 0.207404 0.194336 0.222050 0.219803 0.223794 0.222941 0.171703 0.220330 0.232960 0.183122 0.220761 0.220530 0.226830 0.183480 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 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.297519 -0.079898 -0.037832 -0.029790 -0.000606 -0.014665 0.319284 0.318784 0.260816 0.262131 -0.159406 -0.173839 -0.177417 -0.148229 -0.141775 0.143898 -0.030906 -0.032072 -0.029075 -0.009949 0.022473 0.022019 0.013573 0.00000 2.80102143e-01 -4.92386483e-01 6.90512844e-01 2.59761824e+02 3.21593409e+00 2.46851338e+02 -9.27248881e+00 6.24189267e-01 1.72918569e+02 -5.0754 -3.4500 -0.0008 -0.0007 -0.0005 10.5801 13.6057 25.6749 34.3959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7223 25.5904 34.0341 65.6029 92.3772 107.1995 133.2825 156.9517 161.5143 196.7632 209.4746 218.8575 223.4999 241.4610 256.8983 265.2167 274.4394 280.7333 300.0817 337.0468 351.0010 370.8361 410.2849 422.0550 426.1700 432.1207 455.4875 461.8739 467.4889 526.4064 544.3898 569.7992 593.5334 605.7589 623.6748 655.0640 678.1094 730.4933 750.5245 754.2074 759.4653 766.3288 768.6947 806.4506 821.2767 849.1335 871.2740 880.8161 887.3431 892.0965 946.4302 952.2731 956.4724 983.7436 988.3646 993.9261 1011.4210 1018.4355 1023.3803 1033.7827 1035.5613 1038.2303 1042.7563 1051.3905 1063.4776 1071.1138 1087.7963 1093.1638 1104.6851 1118.1661 1131.7943 1144.8537 1150.6039 1172.1121 1172.3227 1173.2083 1189.6011 1201.2720 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