Gaussian 09 GINC-KIMIK2068 CBGUSER 000224811 EM64L-G09RevD.01 1-Dec-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 314.2328999999998 0 1 AuxInfo=1/0/N:14,15,25,9,10,23,11,7,22,24,13,6,12,8,21,19,18,20,16,17,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:56OONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s3;s3;;s1s11;s4s11;s9;s10;s4;s5s16;s17;s16;s2s19;s18s20;s18;s22;s5s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17244.inp" -scrdir="/scratch/" chk=000224811.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 000224811 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 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 8 12 20 25 6 9 10 13 16 48 17 24 7 26 27 8 28 29 30 31 14 32 33 15 34 35 12 13 36 37 38 39 40 41 42 43 44 45 46 47 17 19 18 21 22 20 49 21 50 23 51 24 52 53 54 55 56 1.4435 1.4508 1.3764 1.448 1.4997 1.5031 1.5034 1.4808 1.3862 1.0242 1.3865 1.3274 1.5371 1.1122 1.1203 1.53 1.1088 1.1155 1.1054 1.1061 1.5297 1.1113 1.1141 1.5293 1.1119 1.1138 1.5267 1.5363 1.1128 1.1066 1.1043 1.1093 1.1173 1.1144 1.0983 1.0961 1.0942 1.0974 1.0968 1.0952 1.4612 1.3975 1.4259 1.4115 1.4386 1.4099 1.0869 1.3911 1.0839 1.3682 1.0893 1.4364 1.0875 1.095 1.0936 1.1034 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 8 20 6 6 9 13 13 16 17 3 3 3 7 7 26 6 6 6 8 8 28 1 1 1 7 7 30 3 3 3 14 14 32 3 3 3 15 15 34 12 12 12 13 13 36 1 1 1 11 11 38 4 4 4 11 11 40 9 9 9 42 42 43 10 10 10 45 45 46 4 4 17 5 5 16 17 17 21 16 16 20 2 2 19 18 18 20 18 18 23 22 22 24 5 5 23 2 2 2 54 54 55 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 12 25 9 10 10 16 48 48 24 7 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 13 36 37 36 37 37 11 38 39 38 39 39 11 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 17 19 19 16 18 18 21 22 22 20 49 49 19 21 21 20 50 50 23 51 51 24 52 52 23 53 53 54 55 56 55 56 56 114.1311 118.3156 111.1249 110.8738 110.5449 122.5383 115.4487 117.6167 118.6389 111.3928 113.0783 108.028 109.5203 108.4837 106.0939 113.8238 109.9028 108.3534 108.8652 109.2201 106.4109 111.4811 110.5523 101.3663 111.7378 111.4122 109.8405 109.9529 112.8118 108.3645 110.2017 108.9651 106.4059 110.7943 112.6314 107.7579 109.938 108.8922 106.6556 113.0639 108.3811 109.6838 108.5878 110.8074 106.0382 104.6277 108.8514 108.4493 111.9257 113.486 109.2726 112.7764 110.4044 107.3628 109.4221 110.0068 106.6714 110.8125 111.9376 111.1045 106.7824 108.064 107.946 110.9949 112.0622 110.8444 107.6245 107.7831 107.3365 118.7459 122.3385 118.8374 118.4378 122.2507 119.3096 120.6313 117.1396 122.2277 119.6318 119.6303 120.7369 123.823 113.0708 123.0976 118.4374 121.0713 120.4903 119.9454 118.4398 121.6148 119.057 121.8579 119.0851 122.9559 117.2613 119.7828 110.255 110.1939 101.8911 111.7483 111.1526 111.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 25 25 20 20 20 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 16 16 16 48 48 48 13 13 48 48 24 24 17 17 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 12 12 12 36 36 36 37 37 37 4 4 19 19 4 4 17 17 5 5 16 16 17 17 22 22 17 17 21 21 16 16 49 49 2 2 19 19 18 18 51 51 22 22 52 52 1 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 8 12 12 12 20 20 25 25 25 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 30 31 11 38 39 19 21 54 55 56 7 26 27 7 26 27 14 32 33 14 32 33 15 34 35 15 34 35 11 40 41 11 40 41 17 19 17 19 16 18 23 53 8 28 29 8 28 29 8 28 29 1 30 31 1 30 31 1 30 31 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 38 39 1 38 39 1 38 39 4 40 41 4 40 41 4 40 41 5 18 5 18 20 49 20 49 21 22 21 22 20 50 20 50 23 51 23 51 2 21 2 21 18 50 18 50 24 52 24 52 5 53 5 53 85.9872 -38.9448 -155.3741 174.608 54.8131 -63.9751 -6.1845 174.8572 -61.2398 62.5777 -179.3246 -69.2872 54.5618 171.6627 167.3465 -68.8046 48.2964 160.5619 -75.9854 41.5615 -75.8837 47.569 165.1159 -71.7664 51.8419 169.2019 164.5343 -71.8575 45.5025 -95.3391 27.4112 143.3244 60.5232 -176.7265 -60.8133 164.7309 -18.5234 9.3592 -173.8951 179.5568 -0.9457 -0.0505 179.975 -59.6672 62.7294 178.622 174.491 -63.1124 52.7801 59.1108 -178.4926 -62.6 -82.5419 41.7254 165.0121 154.4925 -81.2402 42.0464 38.6873 162.9545 -73.7588 -51.114 67.9706 -171.2653 -176.0798 -56.9951 63.769 67.5175 -173.3978 -52.6337 -46.1603 74.202 -165.9066 -171.3027 -50.9404 68.9511 72.1849 -167.4528 -47.5614 80.1304 -162.1573 -37.905 -40.3046 77.4077 -158.3401 -155.6497 -37.9375 86.3148 71.9278 -51.37 -168.249 -167.7551 68.9472 -47.9319 -51.6756 -174.9733 68.1476 -6.2236 174.2638 176.915 -2.5976 -174.025 5.6078 2.7179 -177.6493 -178.2766 1.3029 1.2167 -179.2039 0.0344 -179.6103 -179.5232 0.8321 -0.6808 179.2244 178.8914 -1.2033 179.6285 -1.5155 -0.0002 178.8559 179.0516 -1.3016 0.0845 179.7314 -0.2324 179.8276 179.8655 -0.0745 0.6399 -179.3863 -179.4184 0.5554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 336 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 20086 LenP2D= 61531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00294 0.00347 0.00370 0.00400 0.00429 0.00485 0.00505 0.00609 0.00784 0.00862 0.01065 0.01300 0.01534 0.01601 0.01665 0.01781 0.01798 0.01846 0.01895 0.01924 0.01976 0.02033 0.02041 0.02077 0.02111 0.02149 0.02191 0.02345 0.02819 0.03406 0.03764 0.04110 0.04244 0.04563 0.04648 0.04831 0.05010 0.05217 0.05383 0.05449 0.05511 0.05533 0.05591 0.05663 0.05761 0.05794 0.05937 0.06158 0.06873 0.08210 0.08327 0.08452 0.09095 0.09288 0.09356 0.09454 0.09907 0.10609 0.11274 0.11915 0.12305 0.12349 0.12767 0.12857 0.12960 0.13152 0.13534 0.14636 0.14958 0.15898 0.15957 0.15978 0.15995 0.16000 0.16002 0.16005 0.16012 0.16029 0.16096 0.16116 0.16251 0.16265 0.16435 0.19551 0.19924 0.21321 0.21987 0.22138 0.22430 0.22747 0.23234 0.23370 0.23557 0.23648 0.24553 0.24942 0.25046 0.25837 0.26047 0.27627 0.28146 0.28601 0.29042 0.29557 0.29702 0.29909 0.30435 0.31429 0.31460 0.31781 0.32008 0.32052 0.32177 0.32261 0.32309 0.32354 0.32405 0.32483 0.32685 0.32716 0.32916 0.33000 0.33077 0.33250 0.33375 0.33557 0.33874 0.33916 0.33989 0.34041 0.34120 0.34233 0.34259 0.34353 0.34558 0.34655 0.34914 0.35101 0.35293 0.35516 0.36031 0.36830 0.37593 0.38144 0.38882 0.38896 0.39268 0.39868 0.42070 0.43195 0.44066 0.45136 0.45448 0.45973 0.47896 0.48930 0.50506 0.54199 0.56454 0.59256 0.83234 RFO step: Lambda=-2.01892926D-07. 1 2 3 0.00128984 0.00000179 0.00000000 0.00000054 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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0.00042 0.00012 0.00030 0.00014 0.00009 -0.00003 -0.00008 -0.00004 -0.00005 -0.00006 -0.00007 0.00012 -0.00018 0.00013 -0.00017 2.78799 2.77415 2.65756 2.76620 2.81037 2.81099 2.81623 2.76421 2.60635 1.94353 2.60965 2.54802 2.92238 2.11561 2.08872 2.89418 2.09240 2.09365 2.09880 2.10088 2.91183 2.11734 2.09115 2.91012 2.11465 2.08914 2.89994 2.91968 2.09057 2.09554 2.10244 2.10127 2.08466 2.10138 2.08644 2.08811 2.09074 2.08752 2.08690 2.09002 2.75258 2.66923 2.73178 2.68998 2.71571 2.69845 2.06362 2.65286 2.06662 2.64014 2.07153 2.70391 2.06881 2.07121 2.09270 2.09363 2.07913 1.97856 2.06495 1.95998 1.97282 1.97727 2.20969 2.09235 1.97290 2.06602 1.95975 1.94154 1.89721 1.91562 1.88064 1.86552 1.94859 1.91934 1.92055 1.90664 1.89456 1.87238 1.86891 1.93024 1.90448 1.91077 1.94793 1.90162 1.97385 1.94357 1.87992 1.91517 1.89322 1.85311 1.96459 1.94179 1.88537 1.91427 1.89835 1.85551 1.96931 1.89799 1.90604 1.89192 1.92410 1.87174 1.86932 1.92653 1.91506 1.92233 1.93820 1.89266 1.95125 1.91166 1.93549 1.87654 1.90910 1.87741 1.92211 1.95203 1.92922 1.88197 1.89860 1.87823 1.92186 1.94658 1.93024 1.88979 1.90124 1.87265 2.02754 2.18129 2.07427 2.04055 2.15259 2.09004 2.09728 2.02933 2.15658 2.09438 2.09129 2.09751 2.13953 2.00978 2.13388 2.07623 2.11963 2.08732 2.09511 2.07968 2.10840 2.08173 2.11472 2.08673 2.14159 2.03620 2.10540 1.94684 1.94527 1.83175 1.91341 1.91141 1.91343 2.86379 0.78305 -1.30846 3.03201 0.93916 -1.14569 0.03268 -3.10944 -1.09862 1.04648 3.11632 -1.44966 0.70501 2.75449 2.56991 -1.55861 0.49088 2.70454 -1.41247 0.61270 -1.31733 0.84885 2.87401 -1.39212 0.76454 2.79486 2.63628 -1.49024 0.54008 -2.54287 -0.46476 1.60467 0.74635 2.82446 -1.38930 -3.06290 0.09341 -0.06035 3.09597 -3.14153 0.00040 0.00149 -3.13945 -1.27171 0.84767 2.90656 2.84237 -1.32144 0.73745 0.81701 2.93638 -1.28791 -1.29069 0.80256 2.90934 2.86579 -1.32415 0.78262 0.82936 2.92261 -1.25380 -1.01963 1.07271 -3.11805 3.08191 -1.10893 0.98350 1.06456 -3.12628 -1.03385 -1.06826 1.03022 3.11272 3.04304 -1.14167 0.94083 1.02044 3.11891 -1.08177 1.02249 3.11802 -1.06823 -1.07717 1.01836 3.11529 -3.11443 -1.01889 1.07804 1.21212 -0.88665 -2.92039 -2.96793 1.21649 -0.81725 -0.92405 -3.02283 1.22662 0.03065 -3.11127 -3.12472 0.01655 3.09915 -0.03904 -0.02735 3.11764 -3.14008 -0.00176 0.00186 3.14018 -0.00929 3.13653 3.13583 -0.00154 0.00127 -3.14142 3.13947 -0.00323 -3.12162 0.02053 0.01656 -3.12447 3.14042 -0.00532 -0.00169 3.13576 0.00043 3.14055 -3.14004 0.00009 -0.00193 3.13899 3.14111 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000020 0.006016 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.164641e-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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 8 12 20 25 6 9 10 13 16 48 17 24 7 26 27 8 28 29 30 31 14 32 33 15 34 35 12 13 36 37 38 39 40 41 42 43 44 45 46 47 17 19 18 21 22 20 49 21 50 23 51 24 52 53 54 55 56 1.4752 1.468 1.4063 1.4638 1.4872 1.4874 1.4902 1.4628 1.3794 1.0285 1.381 1.3483 1.5464 1.1195 1.1053 1.5315 1.1073 1.1079 1.1107 1.1118 1.5408 1.1205 1.1066 1.54 1.1191 1.1055 1.5346 1.545 1.1063 1.1089 1.1126 1.112 1.1031 1.112 1.1041 1.105 1.1064 1.1047 1.1043 1.106 1.4566 1.4124 1.4456 1.4235 1.4371 1.4279 1.092 1.4038 1.0936 1.3971 1.0962 1.4308 1.0948 1.096 1.1074 1.1079 1.1002 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 8 20 6 6 9 13 13 16 17 3 3 3 7 7 26 6 6 6 8 8 28 1 1 1 7 7 30 3 3 3 14 14 32 3 3 3 15 15 34 12 12 12 13 13 36 1 1 1 11 11 38 4 4 4 11 11 40 9 9 9 42 42 43 10 10 10 45 45 46 4 4 17 5 5 16 17 17 21 16 16 20 2 2 19 18 18 20 18 18 23 22 22 24 5 5 23 2 2 2 54 54 55 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 12 25 9 10 10 16 48 48 24 7 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 13 36 37 36 37 37 11 38 39 38 39 39 11 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 17 19 19 16 18 18 21 22 22 20 49 49 19 21 21 20 50 50 23 51 51 24 52 52 23 53 53 54 55 56 55 56 56 113.3363 118.3134 112.2893 113.0288 113.2928 126.5917 119.8989 113.0354 118.3739 112.2799 111.2425 108.706 109.7515 107.7595 106.8876 111.6488 109.9679 110.034 109.2369 108.5493 107.2919 107.0907 110.5964 109.1207 109.4887 111.6028 108.9365 113.0929 111.3574 107.7127 109.7343 108.4681 106.1777 112.5625 111.263 108.021 109.6874 108.7639 106.3041 112.8381 108.7513 109.2045 108.3888 110.242 107.2477 107.1206 110.371 109.7259 110.1353 111.0564 108.4354 111.8083 109.5293 110.8824 107.5159 109.3818 107.5751 110.1269 111.8566 110.5253 107.8293 108.7823 107.6119 110.1245 111.5269 110.5899 108.2775 108.927 107.2994 116.1635 124.9784 118.8528 116.92 123.3322 119.7477 120.1639 116.2733 123.5625 119.9965 119.8269 120.1763 122.5908 115.1464 122.2627 118.96 121.4461 119.5935 120.0415 119.1596 120.7989 119.274 121.1619 119.564 122.705 116.6624 120.6326 111.5394 111.4605 104.9487 109.6297 109.5179 109.6339 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 8 8 8 25 25 20 20 20 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 16 16 16 48 48 48 13 13 48 48 24 24 17 17 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 12 12 12 36 36 36 37 37 37 4 4 19 19 4 4 17 17 5 5 16 16 17 17 22 22 17 17 21 21 16 16 49 49 2 2 19 19 18 18 51 51 22 22 52 1 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 8 12 12 12 20 20 25 25 25 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 30 31 11 38 39 19 21 54 55 56 7 26 27 7 26 27 14 32 33 14 32 33 15 34 35 15 34 35 11 40 41 11 40 41 17 19 17 19 16 18 23 53 8 28 29 8 28 29 8 28 29 1 30 31 1 30 31 1 30 31 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 38 39 1 38 39 1 38 39 4 40 41 4 40 41 4 40 41 5 18 5 18 20 49 20 49 21 22 21 22 20 50 20 50 23 51 23 51 2 21 2 21 18 50 18 50 24 52 24 52 5 53 5 164.1323 44.896 -74.9195 173.6612 53.7533 -65.6862 1.9503 -178.07 -63.0196 59.8842 178.481 -83.0617 40.3807 157.8114 147.2502 -89.3074 28.1233 155.0435 -80.8403 35.1961 -75.4048 48.7114 164.7479 -79.8003 43.7826 160.1024 151.0244 -85.3927 30.927 -145.662 -26.5914 91.9786 42.8133 161.8838 -79.5462 -175.4514 5.3929 -3.4319 177.4123 -179.9985 0.0246 0.0901 -179.8886 -72.8496 48.5742 166.5506 162.8772 -75.699 42.2774 46.8306 168.2544 -73.7692 -73.8965 46.0514 166.7411 164.2572 -75.7949 44.8947 47.5672 167.5151 -71.7952 -58.4095 61.4817 -178.6324 176.5911 -63.5177 56.3681 61.0041 -179.1047 -59.2189 -61.2649 58.9735 178.2918 174.2805 -65.4811 53.8372 58.4025 178.6409 -62.0408 58.5561 178.6148 -61.2477 -61.7391 58.3196 178.4572 -178.4715 -58.4128 61.7247 69.4439 -50.8111 -167.3425 -170.0533 69.6917 -46.8398 -52.9487 -173.2037 70.2648 1.7368 -178.2855 -179.0531 0.9247 177.602 -2.2098 -1.5328 178.6554 -179.9158 -0.1066 0.108 179.9171 -0.5223 179.7164 179.683 -0.0782 0.0767 -179.988 179.8787 -0.186 -178.8696 1.1522 0.9416 -179.0367 179.9247 -0.3095 -0.0955 179.6702 0.0267 179.9431 -179.9076 0.0089 -0.117 179.861 179.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.29651 -0.15111 0.40248 0.02575 0.19215 -0.08840 0.09941 -0.24983 0.10415 -0.28559 -0.00345 -0.10859 0.74246 -0.05383 0.42937 0.13694 -0.21472 0.10303 0.17308 -0.03591 -0.17306 0.00585 0.01258 -0.05725 -0.26381 -0.00333 0.16736 -0.18965 -0.19482 -0.24345 0.12830 -0.08759 -0.02067 -0.10466 0.18213 0.00674 0.00267 0.00084 0.00275 0.00961 0.00983 -0.00111 -0.00120 -0.00570 -0.00101 0.00442 -0.00042 -0.00153 -0.00092 -0.00078 0.00082 0.00252 -0.00018 0.00778 -0.00291 -0.00019 -0.00130 0.00043 -0.00146 0.01024 0.00004 0.00010 0.00000 -0.00016 -0.00025 -0.00006 0.00197 0.00260 0.00011 -0.00014 0.00037 0.00026 -0.00054 0.00081 -0.00014 -0.00013 0.00065 0.00017 0.00021 0.00006 -0.00134 -0.00032 0.00045 -0.00007 -0.00018 -0.00642 -0.00119 -0.00345 0.00335 0.00223 -0.00258 -0.00227 0.00056 0.00310 -0.00064 -0.00145 0.00000 0.00551 0.00912 -0.00636 0.00230 0.00662 0.02504 -0.00056 0.00114 -0.00296 0.00711 0.00747 0.01900 -0.00939 0.00522 -0.00698 0.00324 0.02131 0.00827 -0.01210 0.01488 -0.02572 -0.00919 0.05073 0.09203 0.01688 -0.01510 -0.04498 0.00300 -0.02931 0.12610 -0.02867 0.02606 -0.02597 -0.01090 -0.02152 0.00109 -0.02435 0.02311 0.00675 -0.00288 -0.01379 -0.00638 0.01154 0.00121 -0.02497 -0.02517 -0.07220 -0.05236 -0.01045 -0.01025 0.00863 0.00577 -0.00150 -0.00779 0.00503 0.00968 -0.00940 0.01400 0.01889 -0.00852 -0.05865 -0.02176 0.20297 -0.06991 -0.12646 -0.16206 -0.32269 -0.44856 0.18131 0.17082 -0.16763 -0.01049 0.11500 -0.05316 0.00651 0.04587 -0.02297 -0.43711 -0.16712 0.61668 0.06890 0.14797 0.60717 -0.36703 0.60904 0.60754 0.01194 0.72068 -0.30172 -0.29531 -0.03468 0.26215 0.31386 -0.14399 -0.64751 0.02782 -0.10491 -0.32745 0.26039 -0.00456 -0.22003 -0.11760 -0.42238 0.17870 0.04081 -0.03541 -0.03757 -0.03554 -0.45436 0.07592 0.39681 0.17241 -0.22292 0.11348 0.14297 0.02766 0.34987 0.06513 0.20973 0.00346 -0.50673 0.08098 0.30124 -0.05158 -0.07802 -0.92545 -0.14129 0.43672 -0.10292 0.26018 -0.13319 -0.26673 -0.13024 -0.36666 -0.19076 0.26203 0.16889 -0.59481 -0.06178 0.09981 -0.42200 -0.23083 0.24572 0.28351 -0.51718 0.26868 -0.64182 -0.33321 0.17976 -0.45063 0.08792 0.87033 -0.03980 -0.08766 -0.12297 0.44313 0.14813 0.38089 -0.49999 -0.01703 -0.37082 0.28564 -0.36619 0.18648 0.24412 0.15077 0.30365 -0.15059 -0.52929 -0.02371 0.02908 -0.12942 -0.14121 0.04407 -0.16624 0.51718 -0.42403 -0.06469 0.03285 -0.13810 -0.36180 -0.15438 -0.14600 0.07555 -0.03302 0.17398 0.42810 -0.06589 0.18313 -0.12805 0.27496 -0.03678 -0.13972 -1.57867 -0.49531 -0.48491 -0.67761 0.03932 -0.26008 0.21003 0.44483 -0.08932 -0.28896 -0.04190 -0.04699 -0.01417 -0.10243 0.22935 -0.33178 -0.07089 0.29722 -0.20922 -0.42659 -0.64342 -0.91719 -0.73459 0.53892 -0.91169 -0.07565 -0.68345 0.28659 -0.35075 0.58804 0.03704 0.33551 0.07919 0.05573 -1.33894 0.37790 -1.30887 -0.07880 0.51175 -0.15180 -0.46015 0.23164 0.22022 0.04687 -0.03489 -0.01027 0.07950 0.00658 -0.20895 0.22044 0.15144 0.33715 -0.00520 0.09641 -0.03628 0.01963 -0.25403 -0.04866 -0.01623 0.01577 -0.02382 -0.07202 -0.10467 0.00776 0.00885 0.03675 0.01181 -0.04085 0.00427 0.01544 0.01593 0.01047 0.02572 -0.02806 -0.02880 -0.04956 0.06695 0.01005 0.00966 -0.00950 -0.00551 -0.00293 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.2883 -0.4471 0.6709 1.5198 -153.5441 -144.1980 -145.5652 -6.4103 -3.7432 1.1691 -5.7750 3.5711 2.2039 -6.4103 -3.7432 1.1691 87.4056 -52.1072 -48.6795 39.8451 -70.1198 9.3602 9.6948 -3.5303 2.0385 -4.3372 -6136.9168 -3007.9863 -2701.9582 -290.4727 434.8087 -109.2499 253.5285 464.8475 197.2666 -1535.0690 -1457.8263 -893.9651 101.6310 129.1607 -78.0503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:14,15,25,9,10,23,11,7,22,24,13,6,12,8,21,19,18,20,16,17,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:56OONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s3;s3;;s1s11;s4s11;s9;s10;s4;s5s16;s17;s16;s2s19;s18s20;s18;s22;s5s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482771 0.1426512 0.1233768 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= 304 304 304 304 304 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 19672 LenP2D= 59579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 302 303 303 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1093.49104347575 -1093.64826671965 -0.157223243902 -1093.86848658323 -0.220219863577 -1093.86219249509 0.006294088136 -1093.91008704093 -0.047894545839 -1093.91423692046 -0.004149879527 -1093.91439036755 -0.000153447093 -1093.91441778986 -0.000027422310 -1093.91442147293 -0.000003683067 -1093.91471847711 -0.000297004183 -1093.91472504973 -0.000006572620 -1093.91472378037 0.000001269364 -1093.91472529133 -0.000001510962 -1093.91472532268 -0.000000031347 -1093.91472532397 -0.000000001292 -1093.91472532430 -0.000000000329 -1093.91472532437 -0.000000000069 -1093.91472532 17 1.089141656844e+03 -7.295567000665e+03 2.738341052646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06870074e-01 -1.75892946e-01 2.63936394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 7 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 1 1 1 1 1 1 0.002669837 0.012327644 -0.006222128 -0.002497827 0.000584119 0.012632488 0.009431107 -0.001987533 0.014544608 -0.013328482 0.001988905 0.002156442 -0.013247551 0.016481614 -0.002726564 0.002512085 -0.003289679 -0.009969609 -0.002124766 0.000703249 0.005283428 -0.009257373 0.009831870 0.006168859 -0.004030958 0.007219952 -0.007366219 -0.011526456 -0.000296596 -0.004624104 -0.002760716 -0.001483806 -0.007975947 0.001952328 0.004407281 -0.002509707 0.009622372 0.008938416 -0.001078448 -0.003034941 -0.000969211 -0.000369539 0.002966022 -0.000815926 -0.002363143 0.012599128 -0.004744938 -0.014539712 -0.004901650 0.005895969 -0.012488302 0.004562435 -0.007444618 0.008042336 -0.002307560 0.003836083 0.003457381 0.005183865 -0.007071753 0.003179743 0.005473686 -0.003769016 -0.006434282 -0.007573112 0.008266132 0.014657494 0.005709148 -0.005356428 -0.019147539 0.010522901 -0.011529683 -0.000022287 -0.000128304 -0.004523709 0.008652385 0.000797345 -0.002695122 0.003508621 -0.006682976 -0.003685329 0.013270283 0.000932086 0.001459484 0.000496585 -0.010044076 -0.005456730 -0.005412472 -0.001108709 -0.003202332 0.002354614 -0.003127416 -0.004563376 0.005513524 0.004110321 -0.001121949 0.001818776 0.002241945 -0.005869659 -0.002694350 0.001817598 0.001268521 0.003816053 0.002496171 0.005266975 -0.000130387 0.000335526 -0.003499994 0.002441959 0.003747640 0.000048808 -0.000416910 -0.000221843 -0.004421073 -0.003180718 0.001715501 -0.000085320 -0.011814106 0.002738844 -0.003895591 -0.010157514 -0.002724146 -0.002530008 0.002472966 -0.001045567 0.003711837 -0.002448946 0.001492377 -0.005567699 -0.000088035 -0.004573741 -0.002182491 0.006158532 -0.004840285 0.000270964 -0.001362886 0.004491092 0.002522187 -0.000486719 0.003874782 -0.005639103 -0.001467364 0.005596009 -0.003990866 0.004033790 -0.000925268 0.002197122 0.002404015 0.000736323 -0.001199031 0.006165418 0.001596606 -0.002168204 0.003827955 0.003310429 -0.003757241 -0.000123282 -0.000085773 -0.000123449 -0.001421700 0.000421550 0.008783285 -0.002757046 0.001800240 0.006688632 0.003653889 -0.005357802 0.006238415 0.001087820 0.019147539 0.005918219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.94262387621 -1093.94265432772 -0.000030451515 -1093.94265364285 0.000000684873 -1093.94265448324 -0.000000840385 -1093.94265456344 -0.000000080200 -1093.94265457064 -0.000000007203 -1093.94265457184 -0.000000001206 -1093.94265457189 -0.000000000049 -1093.94265457184 0.000000000057 -1093.94265457 9 1.088403311697e+03 -7.139660152812e+03 2.661019863629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V V V V V V V V V V -18.786279 -18.751930 -14.003077 -13.994917 -13.975264 -9.959638 -9.946672 -9.945848 -9.936691 -9.928983 -9.928897 -9.927329 -9.927174 -9.915465 -9.912287 -9.911473 -9.908031 -9.907564 -9.905202 -9.901190 -9.894562 -9.887442 -9.882758 -9.876761 -9.865278 -0.961099 -0.920022 -0.869319 -0.840204 -0.823140 -0.758473 -0.727102 -0.710520 -0.691154 -0.678700 -0.675407 -0.662975 -0.642887 -0.628800 -0.608250 -0.584868 -0.571258 -0.558667 -0.549264 -0.535615 -0.529177 -0.522323 -0.488846 -0.482827 -0.471726 -0.461877 -0.441684 -0.430358 -0.426799 -0.423985 -0.414534 -0.412177 -0.411313 -0.407824 -0.402328 -0.394352 -0.388127 -0.379466 -0.375646 -0.370058 -0.367657 -0.357258 -0.353052 -0.351570 -0.343740 -0.340341 -0.332860 -0.324054 -0.320575 -0.316920 -0.314786 -0.311809 -0.306453 -0.304986 -0.299787 -0.295384 -0.292064 -0.285069 -0.277534 -0.275733 -0.272436 -0.259657 -0.257523 -0.228297 -0.206357 -0.197657 -0.195040 -0.154837 -0.150535 -0.069689 -0.034328 0.003767 0.045525 0.051545 0.057895 0.064635 0.081798 0.091687 0.092810 0.097999 0.099742 0.104340 0.112288 0.112805 0.115007 0.120694 0.123841 0.127165 0.131562 0.132246 0.134226 0.138004 0.141916 0.146398 0.148958 0.153676 0.158350 0.160346 0.162079 0.163882 0.169947 0.174285 0.178762 0.180940 0.183160 0.185966 0.188676 0.192787 0.193474 0.197487 0.200579 0.204175 0.204714 0.209999 0.213269 0.217292 0.222669 0.228277 0.230750 0.235835 0.237973 0.245276 0.248481 0.255369 0.264082 0.272566 0.273843 0.280045 0.283037 0.284921 0.292373 0.299996 0.300839 0.303842 0.310145 0.313664 0.320977 0.324616 0.328235 0.333148 0.336188 0.339352 0.346877 0.351832 0.352645 0.357863 0.366356 0.368081 0.373880 0.377068 0.382232 0.382615 0.389624 0.395144 0.398271 0.402740 0.405923 0.411726 0.413994 0.415586 0.427083 0.433437 0.436083 0.451909 0.455703 0.458241 0.460658 0.467359 0.480819 0.482558 0.493298 0.497235 0.507667 0.515779 0.518893 0.521546 0.526841 0.540957 0.552425 0.572048 0.580351 0.592452 0.602650 0.614939 0.625629 0.628448 0.642479 0.661845 0.675263 0.688652 0.705662 0.714186 0.728409 0.741829 0.750123 0.777396 0.782889 0.796969 0.802379 0.820152 0.829354 0.848786 0.851234 0.867322 0.887034 0.895071 0.900745 0.916444 0.922027 0.930507 0.940969 0.943601 0.954272 0.959528 0.972857 0.982481 0.992294 1.000024 1.002258 1.015082 1.023711 1.031175 1.049157 1.052283 1.063751 1.079804 1.087328 1.090084 1.094499 1.111792 1.117996 1.120468 1.128391 1.132048 1.143625 1.147406 1.155748 1.170595 1.175364 1.179482 1.199838 1.202464 1.219708 1.228340 1.251759 1.274579 1.280542 1.301829 1.320046 1.339505 1.366103 1.369886 1.379352 1.408172 1.441062 1.461181 1.483940 1.526933 1.542504 1.621531 1.773578 1.821996 22.289320 22.470285 22.486417 22.512183 22.522831 22.534621 22.557681 22.570230 22.579241 22.598905 22.620269 22.642417 22.649371 22.657046 22.674067 22.685351 22.703443 22.737138 22.751809 22.801249 31.546641 31.554146 31.578393 41.541654 41.572634 29.116435 29.118187 22.045301 22.045910 22.049707 15.956659 15.958140 15.954800 15.959442 15.959222 15.952430 15.955613 15.958689 15.953623 15.954602 15.959257 15.955344 15.958309 15.959037 15.956929 15.953323 15.956778 15.953265 15.957121 15.956690 2.538322 2.463146 1.796270 1.884129 1.711353 1.621783 1.565007 1.560226 1.554334 1.695891 1.399148 1.627455 1.504946 1.628548 1.604339 1.519651 1.568769 1.654807 1.381653 1.531687 1.427992 1.429883 1.365570 1.494911 1.525226 1.246155 1.328890 1.111953 1.323939 1.271425 1.120796 1.217477 1.256496 1.182002 1.200871 1.316877 1.172057 1.120674 1.425031 1.086683 1.093725 1.399334 1.257383 1.265895 1.216763 1.372781 1.241349 1.219650 1.180701 1.261232 1.268774 1.285965 1.250178 1.458530 1.298825 1.203650 1.193602 1.295708 1.993154 1.491758 1.276394 1.472934 2.012207 1.324777 1.860268 1.916234 1.923116 1.530138 1.695447 1.595578 1.556399 1.622826 1.786312 1.617785 1.636911 1.045747 1.353666 1.188297 1.213356 1.073769 1.484311 1.147718 1.300450 1.326129 1.399240 1.328304 1.286976 1.294239 1.294356 1.282539 1.253623 1.230478 1.728513 1.237447 1.545631 1.169875 1.227181 1.228757 1.239502 1.291132 1.240078 1.450720 1.177183 1.303850 1.371170 1.363195 1.404142 1.293342 1.170658 1.373798 1.452044 1.222927 1.308655 1.425484 1.303952 1.436741 1.246563 1.505829 1.375843 1.412852 1.293366 1.419273 1.341097 1.446497 1.235145 1.492757 1.241090 1.395897 1.463637 1.556695 1.617163 1.697102 1.492222 1.511589 1.570400 1.824761 1.574023 1.908253 1.599192 1.675998 1.911844 1.709787 1.863963 1.922331 1.602913 1.869103 1.720072 1.887932 2.055497 1.799273 1.928762 1.789473 1.823055 2.122270 2.187782 2.511414 1.555780 2.005827 2.186736 2.073224 2.190599 2.076881 1.926865 2.068614 2.257719 2.170476 1.959268 2.085035 1.997063 2.294359 2.293100 1.944796 2.719195 1.805744 2.031354 2.003355 2.049865 2.079780 2.172784 2.196240 1.752966 2.160580 2.179250 2.354629 2.730091 2.191321 2.429553 2.248590 2.425124 2.310426 2.351606 2.135799 2.439803 2.296796 2.291613 2.436342 2.457688 2.368869 2.679055 2.322813 2.614710 2.510216 2.562458 2.669507 2.873753 2.855894 2.782506 2.917559 2.949602 2.863948 2.748825 2.864178 2.932084 2.900221 2.935449 2.820805 2.868579 2.728182 2.940529 2.930344 2.868822 2.725184 2.769721 2.743055 2.611609 2.665282 2.642990 2.716990 2.665627 2.753426 2.753884 2.731529 2.824549 2.702667 2.687849 2.772603 2.678395 2.747536 2.705750 2.721525 2.801636 2.715945 2.700504 2.842259 2.757358 3.011604 2.848256 2.787855 2.898354 2.900422 2.752465 2.847113 2.872072 2.921476 3.006059 2.968752 3.116007 3.795458 3.978913 3.978026 5.111518 5.380155 57.410646 57.408257 57.404323 57.403847 57.393087 57.407901 57.404060 57.409391 57.400317 57.401991 57.398063 57.406514 57.382945 57.382005 57.383298 57.380649 57.404863 57.390857 57.399290 57.381381 80.070926 80.072383 80.069084 105.847349 105.840592 1.088403311697D+03 PT32867.900S Fri Dec 1 22:40:22 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85942 0.94017 0.90047 1.16854 1.12846 1.13784 0.32777 0.37351 0.30233 1.13228 0.85937 0.94173 0.89954 1.19466 1.13875 1.11836 0.35551 0.30210 0.32213 1.15955 0.83071 0.83776 0.80126 1.00054 0.89496 1.07089 0.18971 0.07205 0.27272 1.15910 0.83116 0.81578 0.75417 1.06211 1.08141 0.97041 0.29238 0.27698 0.13299 1.15968 0.83038 0.88046 0.73468 0.91021 0.93361 1.10171 0.15348 0.12014 0.20166 1.17433 0.81412 0.72880 0.64455 0.87749 0.80898 0.94122 0.09054 0.01864 0.21890 1.17429 0.81408 0.72651 0.62519 0.89174 0.88841 0.88669 0.14550 0.13434 0.11666 1.17439 0.81414 0.74759 0.60161 0.85090 0.92809 0.81819 0.10922 0.18024 0.07317 1.17435 0.81422 0.73276 0.61576 0.86805 0.91866 0.83672 0.08683 0.13438 0.11842 1.17435 0.81422 0.73352 0.61396 0.88312 0.84490 0.89376 0.12165 0.11891 0.10701 1.17428 0.81415 0.72692 0.62278 0.89059 0.89126 0.88811 0.10224 0.14507 0.14986 1.17439 0.81411 0.74767 0.60897 0.87674 0.85894 0.85998 0.12555 0.07653 0.08140 1.17432 0.81424 0.72919 0.65899 0.81121 0.86635 0.95048 0.09600 0.12297 0.20466 1.17423 0.81432 0.72786 0.66937 0.89163 0.90681 0.92181 0.17949 0.19289 0.22171 1.17421 0.81429 0.72625 0.68506 0.92449 0.92515 0.87468 0.21085 0.22611 0.14054 1.17439 0.81383 0.76577 0.32305 0.84678 0.85125 0.87649 0.04727 -0.05628 -0.07071 1.17425 0.81377 0.74765 0.46597 0.86193 0.87303 0.87732 0.16470 0.15949 0.14181 1.17432 0.81382 0.75816 0.39426 0.83928 0.85445 0.93101 0.04930 0.00706 -0.36304 1.17415 0.81404 0.73529 0.52351 0.90162 0.89842 0.89610 0.22222 0.25023 0.14404 1.17443 0.81384 0.77677 0.30993 0.85835 0.87820 0.81433 0.01679 0.03334 -0.03187 1.17419 0.81404 0.73573 0.57558 0.87068 0.87925 0.92931 0.25088 0.25323 0.17349 1.17437 0.81400 0.75723 0.52045 0.82665 0.84235 0.95403 0.15780 0.14768 0.14469 1.17437 0.81412 0.75502 0.50838 0.84560 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13238 0.85941 0.94050 0.92334 1.14259 1.17766 1.09160 0.31844 0.40446 0.30886 1.13233 0.85936 0.94480 0.90314 1.16747 1.18800 1.07353 0.34417 0.36075 0.29548 1.15941 0.83090 0.82860 0.76165 0.92868 0.91849 1.15835 0.07973 0.07941 0.36205 1.15905 0.83120 0.81262 0.74225 1.07538 1.07315 0.98165 0.29293 0.27216 0.17302 1.15970 0.83038 0.87942 0.75082 0.95089 0.93644 1.05081 0.19110 0.19089 0.12268 1.17435 0.81418 0.73160 0.64431 0.92315 0.78543 0.91561 0.16308 0.05239 0.17251 1.17430 0.81415 0.72841 0.61564 0.88974 0.91862 0.85418 0.14843 0.18643 0.06656 1.17443 0.81416 0.74660 0.60920 0.82288 0.85162 0.90245 0.08946 0.13244 0.10050 1.17436 0.81426 0.73440 0.61275 0.87215 0.88562 0.86182 0.13230 0.08506 0.14995 1.17436 0.81423 0.73399 0.62151 0.80344 0.91901 0.89796 0.05525 0.17476 0.13573 1.17429 0.81418 0.72575 0.63150 0.88330 0.89446 0.88685 0.11894 0.15236 0.15111 1.17442 0.81420 0.74502 0.60780 0.88715 0.92411 0.76851 0.10518 0.14260 0.06049 1.17429 0.81428 0.72951 0.63759 0.84865 0.85201 0.94198 0.11002 0.11742 0.13719 1.17426 0.81434 0.72727 0.67607 0.91124 0.87283 0.91910 0.22064 0.13990 0.21896 1.17425 0.81431 0.72618 0.68765 0.90803 0.92472 0.87344 0.18319 0.23231 0.14443 1.17438 0.81386 0.76596 0.31567 0.84097 0.84050 0.89252 0.00467 0.01371 -0.10209 1.17427 0.81379 0.74976 0.45748 0.87303 0.86730 0.86518 0.16389 0.17135 0.10498 1.17435 0.81385 0.75753 0.40606 0.84587 0.83986 0.92500 -0.00374 0.01736 -0.31608 1.17419 0.81409 0.73359 0.56065 0.89077 0.89369 0.88906 0.24956 0.23938 0.12260 1.17449 0.81389 0.77535 0.33920 0.87724 0.86846 0.77358 0.02452 0.02702 -0.02063 1.17422 0.81409 0.73489 0.58406 0.87552 0.87108 0.91704 0.25252 0.25152 0.15289 1.17440 0.81403 0.75612 0.54061 0.83641 0.82847 0.94017 0.16601 0.16991 0.11875 1.17440 0.81416 0.75506 0.51250 0.85197 0.84513 0.91665 0.18910 0.19540 -0.07115 1.17440 0.81420 0.76546 0.49990 0.81951 0.81515 0.95448 0.18686 0.19146 0.17296 1.17435 0.81429 0.74724 0.69358 0.82642 0.84744 0.96149 0.12361 0.13248 0.22398 0.51361 0.30199 0.51487 0.25581 0.51250 0.29689 0.51011 0.28485 0.51107 0.27715 0.51625 0.29501 0.51249 0.30007 0.51827 0.27923 0.51266 0.28802 0.51837 0.28399 0.51083 0.27403 0.51138 0.29068 0.51550 0.29583 0.51285 0.28132 0.51332 0.25525 0.51440 0.26948 0.50930 0.26785 0.51224 0.27748 0.50968 0.28625 0.51001 0.27980 0.51290 0.25386 0.50896 0.27750 0.48075 0.19705 0.51499 0.23833 0.51085 0.23465 0.51544 0.24065 0.51432 0.26162 0.51759 0.24496 0.51218 0.26739 0.51233 0.25962 0.51319 0.24310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N N 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 H H H H H H -0.299237 -0.269030 -0.107267 -0.413418 -0.063110 -0.376605 -0.396461 -0.243748 -0.322666 -0.330228 -0.432733 -0.229471 -0.362940 -0.674595 -0.668500 0.439853 -0.241014 0.539923 -0.567569 0.346884 -0.627824 -0.344868 -0.183213 -0.394369 -0.544875 0.184393 0.229322 0.190607 0.205046 0.211785 0.188741 0.187439 0.202494 0.199319 0.197637 0.215140 0.197940 0.188668 0.205832 0.231430 0.216118 0.222854 0.210284 0.204068 0.210192 0.233236 0.213549 0.322200 0.246672 0.254504 0.243914 0.224061 0.237451 0.220429 0.228045 0.243709 0.00000 -7.29407975e-01 2.06093091e-01 -7.97214580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8540 0.5238 -0.2026 1.9372 -148.4801 -145.3158 -142.8715 -7.7957 -3.7108 0.9260 -2.9243 0.2400 2.6843 -7.7957 -3.7108 0.9260 50.9242 -25.9204 -43.7683 35.8022 -68.4051 -13.8874 -4.8358 4.7719 0.2995 5.6675 -7226.9626 -2610.2460 -3256.2840 -315.6220 428.0198 -110.6851 371.0886 437.6472 397.4060 -1668.7176 -1756.3515 -916.2276 132.9144 134.7893 -82.2473 0 -1093.9426546 3.978E-9 2.606E-5 -2.1741682,0.178449,1.9957193,-5.7959232,-2.7588878,0.6884582 C01 [X(C20H31N3O2)] -0.729408 0.2060931 -0.0797215 @ 0.000058216 0.000005266 -0.000068382 -0.000013307 -0.000018795 0.000003512 0.000023677 0.000070087 0.000031558 -0.000012756 -0.000016898 0.000139318 -0.000031811 0.000037074 0.000021536 0.000031032 -0.000069283 -0.000009181 -0.000022888 0.000022731 0.000027128 -0.000117428 -0.000060975 -0.000035277 0.000000349 0.000001640 0.000000251 -0.000015596 -0.000044422 0.000007905 0.000002588 0.000012389 -0.000012520 -0.000002647 -0.000018811 -0.000032227 0.000054995 -0.000030528 -0.000034936 -0.000041757 -0.000012562 0.000011045 0.000015189 -0.000015935 0.000010994 -0.000034103 0.000027799 -0.000121545 0.000031946 -0.000019054 -0.000005928 -0.000002398 -0.000008808 0.000010005 0.000012826 -0.000001397 0.000042732 0.000001499 -0.000018183 0.000009706 0.000024568 0.000008049 -0.000007896 0.000003320 0.000008332 0.000024961 0.000005540 -0.000005222 -0.000024881 0.000007956 -0.000028324 -0.000020744 0.000012967 0.000019777 0.000002151 0.000010145 0.000003141 0.000009066 -0.000024960 -0.000002054 0.000006946 0.000003757 0.000025465 0.000002371 -0.000011493 -0.000017424 -0.000009567 0.000019101 0.000035283 0.000025138 0.000012393 0.000006294 0.000012942 -0.000010657 -0.000003883 0.000001360 0.000022445 -0.000006956 0.000006022 -0.000015274 0.000005614 -0.000026190 0.000012663 0.000008549 0.000003931 -0.000005564 -0.000006686 -0.000005473 0.000003951 -0.000004166 0.000001852 0.000009521 -0.000005039 0.000000903 -0.000000117 0.000025134 0.000004354 -0.000004121 0.000003693 -0.000004424 -0.000014373 0.000017021 0.000010587 -0.000002875 -0.000000306 0.000002419 0.000019443 -0.000000668 0.000000736 -0.000002685 -0.000010893 0.000003078 -0.000014708 0.000004557 0.000012177 0.000010588 0.000023407 -0.000010177 0.000012722 0.000001280 0.000005041 -0.000006404 0.000008348 -0.000039947 -0.000008019 0.000021781 -0.000004612 0.000000308 -0.000005304 0.000008409 0.000001501 -0.000000138 0.000010705 0.000008916 -0.000005447 -0.000002566 0.000006539 0.000001316 0.000001349 -0.000012031 0.000009186 0.000002180 -0.000003884 0.000007103 0.000000234 -0.000008806 0.000017846 0.000001868 314.2328999999998 AuxInfo=1/0/N:14,15,25,9,10,23,11,7,22,24,13,6,12,8,21,19,18,20,16,17,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:56OONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s3;s3;;s1s11;s4s11;s9;s10;s4;s5s16;s17;s16;s2s19;s18s20;s18;s22;s5s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000224811 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H31N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:14,15,25,9,10,23,11,7,22,24,13,6,12,8,21,19,18,20,16,17,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:56OONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s3;s3;;s1s11;s4s11;s9;s10;s4;s5s16;s17;s16;s2s19;s18s20;s18;s22;s5s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19106.inp" -scrdir="/scratch/" chk=000224811-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 000224811 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 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000063 0.065567 0.023090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.806430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.2943578791 312 724 312 94 94 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 56 56 56 1.00e+00 60 F C20H31N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:14,15,25,9,10,23,11,7,22,24,13,6,12,8,21,19,18,20,16,17,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:56OONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s1s7;s3;s3;;s1s11;s4s11;s9;s10;s4;s5s16;s17;s16;s2s19;s18s20;s18;s22;s5s23;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482771 0.1426512 0.1233768 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= 22578 NPrTT= 113193 LenC2= 19672 LenP2D= 59579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 303 304 305 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1093.52331868862 -1093.67876188754 -0.155443198919 -1093.89491424222 -0.216152354685 -1093.89044188401 0.004472358210 -1093.93912394988 -0.048682065869 -1093.94235688431 -0.003232934431 -1093.94250652441 -0.000149640095 -1093.94253072276 -0.000024198352 -1093.94262206506 -0.000091342296 -1093.94262814460 -0.000006079547 -1093.94262509136 0.000003053243 -1093.94262956164 -0.000004470277 -1093.94262963952 -0.000000077883 -1093.94262964188 -0.000000002357 -1093.94262964229 -0.000000000413 -1093.94262964242 -0.000000000129 -1093.94262964236 0.000000000056 -1093.94262964 17 1.088403414374e+03 -7.139660656027e+03 2.661020254131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 5.75D+02 1.31D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.35D+02 2.34D+00. 168 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.94D-01 1.08D-01. 168 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 4.92D-04 1.94D-03. 81 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 5.44D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.38D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.40D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 761 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.875 -11.700 264.849 -58.662 -11.220 237.906 422.675 -34.208 520.247 -151.654 -50.700 460.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13486.200S Fri Dec 1 23:36:52 2017 -18.78628 -18.75195 -14.00308 -13.99491 -13.97526 -9.95964 -9.94667 -9.94584 -9.93670 -9.92898 -9.92888 -9.92732 -9.92718 -9.91546 -9.91228 -9.91147 -9.90802 -9.90756 -9.90520 -9.90120 -9.89455 -9.88744 -9.88275 -9.87676 -9.86527 -0.96109 -0.92003 -0.86931 -0.84020 -0.82314 -0.75846 -0.72710 -0.71052 -0.69115 -0.67869 -0.67541 -0.66297 -0.64289 -0.62880 -0.60825 -0.58487 -0.57125 -0.55866 -0.54926 -0.53561 -0.52918 -0.52232 -0.48885 -0.48282 -0.47172 -0.46187 -0.44168 -0.43036 -0.42680 -0.42398 -0.41454 -0.41218 -0.41131 -0.40782 -0.40232 -0.39435 -0.38813 -0.37946 -0.37564 -0.37006 -0.36765 -0.35725 -0.35305 -0.35156 -0.34374 -0.34034 -0.33286 -0.32405 -0.32057 -0.31692 -0.31478 -0.31181 -0.30646 -0.30498 -0.29979 -0.29538 -0.29206 -0.28507 -0.27753 -0.27573 -0.27244 -0.25965 -0.25753 -0.22829 -0.20635 -0.19766 -0.19504 -0.15483 -0.15053 -0.06968 -0.03432 0.00377 0.04553 0.05154 0.05788 0.06463 0.08180 0.09169 0.09281 0.09800 0.09974 0.10434 0.11229 0.11281 0.11501 0.12069 0.12383 0.12717 0.13156 0.13225 0.13423 0.13801 0.14192 0.14640 0.14896 0.15368 0.15835 0.16033 0.16208 0.16388 0.16994 0.17429 0.17877 0.18095 0.18316 0.18597 0.18869 0.19279 0.19347 0.19750 0.20059 0.20417 0.20472 0.21000 0.21326 0.21729 0.22266 0.22826 0.23075 0.23584 0.23798 0.24530 0.24848 0.25538 0.26408 0.27258 0.27384 0.28006 0.28304 0.28494 0.29240 0.29998 0.30084 0.30385 0.31015 0.31366 0.32099 0.32462 0.32825 0.33317 0.33619 0.33936 0.34688 0.35185 0.35266 0.35788 0.36636 0.36808 0.37389 0.37708 0.38224 0.38262 0.38962 0.39513 0.39826 0.40273 0.40590 0.41173 0.41399 0.41557 0.42708 0.43343 0.43612 0.45190 0.45570 0.45826 0.46064 0.46737 0.48082 0.48258 0.49331 0.49723 0.50767 0.51580 0.51890 0.52153 0.52687 0.54096 0.55242 0.57205 0.58036 0.59247 0.60265 0.61494 0.62563 0.62844 0.64247 0.66184 0.67528 0.68866 0.70567 0.71422 0.72842 0.74182 0.75013 0.77740 0.78289 0.79700 0.80238 0.82015 0.82935 0.84878 0.85125 0.86732 0.88703 0.89507 0.90075 0.91645 0.92203 0.93050 0.94097 0.94360 0.95427 0.95952 0.97286 0.98249 0.99230 1.00002 1.00227 1.01509 1.02372 1.03118 1.04916 1.05229 1.06375 1.07982 1.08733 1.09008 1.09451 1.11180 1.11801 1.12047 1.12840 1.13206 1.14363 1.14741 1.15576 1.17060 1.17537 1.17950 1.19984 1.20247 1.21972 1.22836 1.25176 1.27462 1.28058 1.30182 1.32004 1.33950 1.36610 1.36990 1.37936 1.40817 1.44105 1.46118 1.48395 1.52696 1.54251 1.62152 1.77358 1.82198 22.28933 22.47029 22.48641 22.51218 22.52283 22.53462 22.55769 22.57023 22.57924 22.59891 22.62027 22.64243 22.64937 22.65704 22.67407 22.68535 22.70345 22.73715 22.75182 22.80126 31.54665 31.55415 31.57840 41.54164 41.57264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N N 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 H H H H H H -0.299195 -0.269047 -0.107254 -0.413283 -0.063284 -0.376583 -0.396513 -0.243576 -0.322598 -0.330392 -0.432702 -0.229700 -0.363031 -0.674605 -0.668349 0.439833 -0.240715 0.539733 -0.567263 0.346832 -0.628030 -0.344927 -0.183288 -0.394272 -0.544859 0.184397 0.229319 0.190617 0.205022 0.211757 0.188733 0.187409 0.202475 0.199347 0.197680 0.215150 0.197956 0.188705 0.205890 0.231436 0.216129 0.222847 0.210279 0.204068 0.210154 0.233209 0.213526 0.322179 0.246568 0.254587 0.243937 0.224077 0.237439 0.220411 0.228064 0.243702 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 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C 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