Gaussian 09 GINC-KIMIK2032 CBGUSER 000100941 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:16,17,14,15,13,12,9,8,18,19,11,7,5,10,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,18.1/rA:45OO1CCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s4;s3;s10;s11s12;s6;s6;s10;s10;s1s11;s1s2;s5;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16599.inp" -scrdir="/scratch/" chk=000100941.chk nprocshared=4 mem=7GB #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 000100941 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 18 19 19 4 5 6 11 5 8 10 9 20 7 14 15 8 9 21 22 23 24 25 12 16 17 13 18 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.414 1.3652 1.221 1.5172 1.5099 1.5319 1.5061 1.4963 1.5211 1.5124 1.5098 1.0724 1.5873 1.5326 1.5342 1.5634 1.5604 1.0906 1.0918 1.0951 1.095 1.091 1.5516 1.5435 1.54 1.538 1.5317 1.0979 1.531 1.0972 1.0975 1.0963 1.0969 1.0955 1.0911 1.0965 1.0961 1.0952 1.0937 1.0957 1.095 1.0961 1.0958 1.0958 1.0957 1.0958 1.0968 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 7 7 14 6 6 6 8 8 9 4 4 4 7 7 22 5 5 5 7 7 24 4 4 4 12 12 16 3 3 3 13 13 18 10 10 10 13 13 27 11 11 11 12 12 29 6 6 6 31 31 32 6 6 6 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 1 1 1 11 11 43 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 6 11 6 11 11 8 10 8 10 10 9 20 9 20 20 7 14 15 14 15 15 8 9 21 9 21 21 7 22 23 22 23 23 7 24 25 24 25 25 12 16 17 16 17 17 13 18 26 18 26 26 13 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 11 43 44 43 44 44 2 45 45 115.963 107.8414 121.9602 107.6443 122.148 121.8508 108.4085 121.7326 106.2132 122.5497 121.9491 109.107 124.446 107.9589 122.7233 118.4918 94.8366 113.3821 112.9682 113.1683 113.1467 108.9012 103.0864 103.303 116.5396 99.6366 115.9316 116.0087 95.9122 113.8754 112.1853 112.8851 112.1336 109.381 95.4838 111.7484 113.1279 112.3863 114.3541 109.2497 110.3948 110.3446 110.0566 109.3272 108.705 107.9582 112.1339 112.1861 107.7948 111.2251 106.7922 106.3231 112.5226 110.2677 109.8947 108.9293 109.0684 105.9351 113.0189 108.9153 110.0312 109.3749 109.4597 105.782 111.2173 114.1984 109.804 107.7677 106.9223 106.5802 110.8896 110.7336 113.1649 107.6508 105.8375 108.2967 111.2879 111.8794 111.3084 108.0414 107.1648 106.9203 111.1826 111.3326 111.4421 107.8245 107.7095 107.1515 108.3219 109.5533 109.4845 111.3585 109.7397 108.3665 126.9787 108.5142 124.5071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 19 19 19 18 18 45 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 8 8 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 20 20 20 3 3 3 14 14 14 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 7 7 7 14 14 14 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 4 4 4 16 16 16 17 17 17 4 4 4 12 12 12 17 17 17 4 4 4 12 12 12 16 16 16 3 3 3 18 18 18 26 26 26 3 3 3 13 13 13 26 26 26 10 10 10 27 27 27 28 28 28 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 12 18 18 18 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 11 43 44 2 45 1 8 10 8 10 9 20 9 20 7 14 15 7 14 15 7 14 15 13 18 26 13 18 26 13 18 26 9 20 9 20 7 22 23 7 22 23 7 22 23 12 16 17 12 16 17 12 16 17 7 24 25 7 24 25 7 24 25 8 9 21 8 9 21 8 9 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 13 27 28 13 27 28 13 27 28 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 12 29 30 12 29 30 12 29 30 1 43 44 1 43 44 1 43 44 11 29 30 11 29 30 11 29 30 179.9984 -58.3508 60.3576 0.0126 179.952 179.9303 1.7884 -147.7018 150.4629 0.9728 -0.3168 147.8722 -148.9593 -0.7702 -31.8922 -149.7157 85.7741 30.6365 -87.1871 148.3028 179.3918 61.5683 -62.9419 -12.4841 113.5283 -129.7493 -83.8379 42.1745 158.897 131.8806 -102.107 14.6154 -0.0075 -143.5539 147.0666 3.5203 29.8016 -88.4527 146.6285 -33.4691 -151.7235 83.3577 179.2124 60.9581 -63.9608 -18.4506 102.5101 -138.4486 54.0999 175.0606 -65.8981 -163.8602 -42.8996 76.1417 -30.7815 -147.5393 88.6564 33.5251 -83.2326 152.9631 178.8616 62.1038 -61.7005 51.9894 -51.3998 -179.8449 169.9865 66.5973 -61.8478 -65.5315 -168.9207 62.6342 -70.6672 51.5644 171.1903 -177.2228 -54.9912 64.6347 56.017 178.2486 -62.1255 78.1194 -162.4418 -40.6332 -175.5742 -56.1354 65.6732 -48.8016 70.6372 -167.5543 -51.2059 67.8322 -168.0743 54.9999 174.0379 -61.8686 -179.7502 -60.7121 63.3814 51.3376 167.5766 -67.1254 -54.6924 61.5466 -173.1554 -179.8892 -63.6502 61.6479 48.3988 -73.4374 170.1469 -73.1663 164.9975 48.5818 169.2071 47.3709 -69.0448 -173.7992 -52.8249 66.7317 -52.2037 68.7706 -171.6728 65.8909 -173.1348 -53.5782 -179.7971 -59.547 60.0247 59.1864 179.4365 -60.9917 -59.3066 60.9435 -179.4847 42.5648 -79.2121 165.26 -83.9689 154.2542 38.7263 160.4279 38.651 -76.8768 53.0186 -67.5156 172.499 179.5236 58.9894 -60.9961 -64.5841 174.8817 54.8963 -63.3326 58.1855 173.6546 59.26 -179.222 -63.7529 174.4512 -64.0307 51.4383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 13084 LenP2D= 43134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.51D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00122 0.00235 0.00252 0.00288 0.00338 0.00481 0.00643 0.01154 0.01349 0.01489 0.01936 0.02153 0.02210 0.02380 0.02814 0.03014 0.03548 0.03636 0.03801 0.04017 0.04258 0.04383 0.04682 0.04722 0.04848 0.04897 0.04970 0.05127 0.05220 0.05284 0.05331 0.05349 0.05424 0.05455 0.05508 0.05531 0.05595 0.05615 0.05691 0.05806 0.05940 0.06068 0.06145 0.06400 0.06595 0.06738 0.07014 0.07161 0.07603 0.08280 0.08397 0.08443 0.09057 0.09530 0.10439 0.11227 0.11572 0.12416 0.13255 0.13768 0.14414 0.15425 0.15854 0.15924 0.15988 0.16000 0.16000 0.16000 0.16004 0.16015 0.16024 0.16053 0.16078 0.16184 0.16295 0.16504 0.17583 0.18224 0.19199 0.21729 0.22152 0.23365 0.24011 0.24763 0.25593 0.26212 0.26442 0.26799 0.27738 0.28253 0.28310 0.28743 0.29070 0.29225 0.29385 0.30318 0.30685 0.30938 0.32777 0.33710 0.33910 0.33967 0.33996 0.34023 0.34044 0.34110 0.34119 0.34128 0.34141 0.34158 0.34160 0.34179 0.34193 0.34221 0.34244 0.34250 0.34292 0.34421 0.34460 0.34641 0.34736 0.34774 0.34980 0.36255 0.37380 0.39635 0.52260 0.95757 RFO step: Lambda=-2.92368548D-08. 1 2 0.00048835 0.00000039 0.00000038 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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-0.00027 -0.00023 -0.00022 -0.00037 -0.00033 -0.00032 -0.00030 -0.00026 -0.00025 0.00014 0.00015 0.00014 0.00023 0.00024 0.00024 0.00019 0.00020 0.00019 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00006 -0.00004 -0.00003 -0.00003 0.00018 0.00017 0.00021 0.00015 0.00015 0.00019 0.00016 0.00016 0.00020 0.00044 0.00050 0.00034 0.00047 0.00053 0.00037 0.00048 0.00055 0.00039 0.00007 0.00004 0.00005 0.00006 0.00003 0.00004 0.00005 0.00002 0.00003 2.82725 2.61364 2.35822 2.95745 2.93057 2.94764 2.90144 2.93147 2.91662 2.90175 2.90313 2.06612 2.98718 2.92386 2.92853 2.94370 2.95257 2.08115 2.08354 2.09233 2.09084 2.08397 2.95371 2.93910 2.93406 2.95003 2.90679 2.09555 2.92151 2.09632 2.09351 2.09009 2.09497 2.08780 2.08140 2.09279 2.09163 2.09145 2.08526 2.09078 2.08900 2.08809 2.09223 2.09007 2.08899 2.08636 2.09007 2.09172 2.03225 1.85982 2.11400 1.86266 2.14307 2.14822 1.86506 2.13374 1.83159 2.15105 2.14675 1.87678 2.12702 1.86637 2.12908 2.13207 1.67499 2.00002 1.95888 1.96794 1.97708 1.88212 1.79949 1.80040 2.00899 1.75196 2.03168 2.03373 1.70263 1.98626 1.96115 1.97867 1.94775 1.88493 1.68769 1.96386 1.98223 1.94757 1.98898 1.88966 1.90861 1.91991 1.92738 1.91142 1.90372 1.89261 1.94075 1.99902 1.88704 1.88914 1.88201 1.86103 1.97269 1.90847 1.89386 1.91585 1.91526 1.85381 1.96608 1.89918 1.91541 1.90694 1.91696 1.85590 1.93197 1.96851 1.92151 1.86043 1.88436 1.89414 1.92748 1.93153 1.96961 1.86999 1.87470 1.88678 1.92631 1.95610 1.93441 1.88660 1.88044 1.87736 1.93344 1.94044 1.93743 1.88087 1.88670 1.88273 1.89972 1.88865 1.87246 1.97117 1.93737 1.89136 2.19754 1.89301 2.19264 -2.96795 -0.81975 1.21757 0.00243 -3.13912 -3.14155 0.03956 -2.57478 2.61651 0.00217 0.00349 2.59728 -2.62563 -0.03184 -0.56194 -2.62832 1.50045 0.53087 -1.53552 2.59325 -3.12508 1.09172 -1.06269 -0.23346 1.91498 -2.29635 -1.48720 0.66123 2.73310 2.24934 -1.88541 0.18645 0.00189 -2.57766 2.58669 0.00714 0.51210 -1.57748 2.55648 -0.57507 -2.66466 1.46930 3.12156 1.03197 -1.11725 -0.29911 1.80072 -2.39407 0.96704 3.06686 -1.12793 -2.82912 -0.72929 1.35910 -0.54396 -2.58121 1.54739 0.56900 -1.46825 2.66035 -3.13582 1.11011 -1.04447 0.91518 -0.90249 -3.13692 3.00682 1.18914 -1.04528 -1.13269 -2.95037 1.09840 -1.18559 0.89709 3.01552 -3.07790 -0.99521 1.12321 1.00941 3.09210 -1.07266 1.26668 -2.94875 -0.83183 3.14029 -1.07514 1.04177 -0.95243 1.11532 -3.05095 -0.90027 1.19507 -2.95507 0.95453 3.04988 -1.10027 -3.11705 -1.02171 1.11133 0.90995 2.96010 -1.17618 -0.94412 1.10603 -3.03025 3.12883 -1.10421 1.04270 0.85413 -1.28563 2.98264 -1.25088 2.89254 0.87763 2.96355 0.82379 -1.19113 -3.08470 -0.98093 1.11666 -0.98657 1.11720 -3.06839 1.08906 -3.09036 -0.99276 3.12529 -1.06696 1.02899 1.02739 3.11832 -1.06891 -1.05310 1.03784 3.13379 0.78272 -1.33463 2.92439 -1.42753 2.73831 0.71415 2.84864 0.73129 -1.29287 1.10931 -0.98861 -3.11682 -2.99790 1.18737 -0.94084 -0.97717 -3.07508 1.07989 -1.16036 0.95257 2.98202 0.97529 3.08822 -1.16551 3.00638 -1.16388 0.86557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.004098 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.984556e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 18 19 19 4 5 6 11 5 8 10 9 20 7 14 15 8 9 21 22 23 24 25 12 16 17 13 18 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.496 1.3831 1.2479 1.565 1.5508 1.5598 1.5354 1.5513 1.5434 1.5355 1.5363 1.0933 1.5808 1.5473 1.5497 1.5577 1.5624 1.1013 1.1026 1.1072 1.1064 1.1028 1.563 1.5553 1.5526 1.5611 1.5382 1.1089 1.546 1.1093 1.1078 1.106 1.1086 1.1048 1.1014 1.1074 1.1068 1.1068 1.1035 1.1064 1.1055 1.105 1.1072 1.106 1.1054 1.1041 1.106 1.1069 -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 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 18 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 7 7 14 6 6 6 8 8 9 4 4 4 7 7 22 5 5 5 7 7 24 4 4 4 12 12 16 3 3 3 13 13 18 10 10 10 13 13 27 11 11 11 12 12 29 6 6 6 31 31 32 6 6 6 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 1 1 1 11 11 43 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 6 11 6 11 11 8 10 8 10 10 9 20 9 20 20 7 14 15 14 15 15 8 9 21 9 21 21 7 22 23 22 23 23 7 24 25 24 25 25 12 16 17 16 17 17 13 18 26 18 26 26 13 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 11 43 44 43 44 44 2 45 45 116.4388 106.5615 121.1244 106.7206 122.793 123.0809 106.8601 122.2514 104.9403 123.248 123.0014 107.5324 121.8708 106.9294 121.9933 122.1567 95.971 114.5873 112.2389 112.7517 113.2802 107.8391 103.1077 103.1574 115.1034 100.3751 116.4086 116.5243 97.5542 113.8042 112.3645 113.373 111.5977 107.9957 96.6983 112.52 113.5724 111.5919 113.9575 108.2691 109.3532 109.9992 110.4331 109.5159 109.0758 108.4423 111.1983 114.5371 108.1192 108.2331 107.8315 106.632 113.0264 109.3469 108.5108 109.7723 109.734 106.2157 112.6465 108.8171 109.7455 109.2589 109.8327 106.3357 110.6924 112.7803 110.0979 106.5906 107.9645 108.5365 110.4371 110.6667 112.8514 107.1418 107.4132 108.1044 110.3694 112.0747 110.8325 108.0947 107.7419 107.5661 110.7789 111.1792 111.0056 107.7651 108.1007 107.8729 108.852 108.2138 107.2857 112.934 111.0024 108.3633 125.9087 108.4615 125.6298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 19 19 19 18 18 45 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 8 8 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 20 20 20 3 3 3 14 14 14 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 7 7 7 14 14 14 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 4 4 4 16 16 16 17 17 17 4 4 4 12 12 12 17 17 17 4 4 4 12 12 12 16 16 16 3 3 3 18 18 18 26 26 26 3 3 3 13 13 13 26 26 26 10 10 10 27 27 27 28 28 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 12 12 12 12 12 12 12 12 18 18 18 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 11 43 44 2 45 1 8 10 8 10 9 20 9 20 7 14 15 7 14 15 7 14 15 13 18 26 13 18 26 13 18 26 9 20 9 20 7 22 23 7 22 23 7 22 23 12 16 17 12 16 17 12 16 17 7 24 25 7 24 25 7 24 25 8 9 21 8 9 21 8 9 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 13 27 28 13 27 28 13 27 28 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 12 29 30 12 29 30 12 29 30 1 43 44 1 43 44 1 43 44 11 29 30 11 29 30 11 29 -170.0725 -46.9912 69.736 0.1414 -179.8556 -179.9965 2.2652 -147.5237 149.9124 0.1235 0.1899 148.8034 -150.4448 -1.8314 -32.191 -150.5816 85.9788 30.4217 -87.9688 148.5916 -179.0487 62.5608 -60.8789 -13.3649 109.7254 -131.5609 -85.2012 37.8891 156.6028 128.8891 -108.0206 10.6931 0.105 -147.6887 148.2064 0.4128 29.3391 -90.39 146.4732 -32.9518 -152.6808 84.1823 178.8468 59.1177 -64.0191 -17.1491 103.1578 -137.1825 55.3956 175.7025 -64.6379 -162.1054 -41.7984 77.8612 -31.1581 -147.8892 88.6643 32.6087 -84.1223 152.4311 -179.6623 63.6067 -59.8399 52.4307 -51.7113 -179.734 172.2662 68.1242 -59.8985 -64.909 -169.0509 62.9263 -68.0436 51.2751 172.6629 -176.4612 -57.1425 64.2453 57.7229 177.0416 -61.5706 72.5239 -169.0042 -47.7144 179.8779 -61.6503 59.6395 -54.6192 63.8527 -174.8575 -51.5766 68.48 -169.307 54.6974 174.754 -63.0329 -178.589 -58.5324 63.6806 52.131 169.5969 -67.3938 -54.1033 63.3626 -173.6281 179.2605 -63.2736 59.7356 48.9534 -73.6484 170.905 -71.6487 165.7495 50.3028 169.8161 47.2143 -68.2323 -176.7484 -56.2119 63.9719 -56.5399 63.9966 -175.8196 62.3877 -177.0757 -56.8919 179.069 -61.1294 58.9595 58.8689 178.6705 -61.2406 -60.336 59.4657 179.5546 44.8362 -76.4789 167.5432 -81.8 156.8849 40.907 163.2057 41.8906 -74.0873 63.5335 -56.6717 -178.6003 -171.7935 68.0013 -53.9274 -56.0153 -176.2204 61.8509 -66.4875 54.5758 170.8544 55.8769 176.9402 -66.7812 172.2502 -66.6865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,13,12,9,8,18,19,11,7,5,10,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,18.1/rA:45OO1CCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s4;s3;s10;s11s12;s6;s6;s10;s10;s1s11;s1s2;s5;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315209 0.000000 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4.724003 6.557858 2.333411 2.332531 2.315441 1.580779 0.000000 5.433397 7.162138 2.496539 1.543420 2.454232 2.458075 1.557698 0.000000 4.263460 5.648839 2.490147 2.480885 1.536314 2.462579 1.562387 2.396678 0.000000 5.234435 6.493845 2.715160 1.535534 2.715956 3.898872 3.833941 2.705859 3.884111 0.000000 2.468068 4.295651 1.535368 2.700161 2.709555 2.721148 3.838853 3.891574 3.898287 3.178132 0.000000 4.605731 5.615835 2.922467 2.528169 3.180914 4.388171 4.773610 3.982377 4.643795 1.563025 2.585678 0.000000 3.828679 5.220180 2.554963 2.929218 3.484678 3.863266 4.740249 4.268213 4.864131 2.592973 1.561113 1.545986 0.000000 3.172170 5.315042 2.614444 3.863640 3.325459 1.547262 2.604747 3.878248 3.026235 5.256539 3.349309 5.498945 4.794086 0.000000 4.648757 6.924314 2.581502 3.275166 3.823763 1.549687 2.614725 2.996859 3.884638 4.366804 3.289798 4.865969 4.098688 2.502925 0.000000 6.342462 7.822241 3.632317 2.531865 4.014379 4.464014 4.440599 3.073735 4.945835 1.555287 4.013915 2.546797 3.175164 5.955508 4.403347 0.000000 6.193626 7.063338 3.895899 2.536382 3.279752 5.037302 4.573423 3.393573 4.268067 1.552642 4.481589 2.537716 3.929886 6.327764 5.699619 2.521400 0.000000 1.496029 2.800460 2.585541 3.730623 3.140551 3.735176 4.746267 5.015289 4.339356 4.141503 1.538213 3.245439 2.511144 3.869097 4.595825 5.251752 5.132952 0.000000 1.383092 1.247924 4.259179 5.523374 4.376070 4.860492 5.751069 6.533000 5.008465 6.260821 3.743073 5.552606 4.954202 4.197782 5.968734 7.500112 7.011041 2.448181 0.000000 3.439247 4.227573 2.321862 2.323613 1.093338 3.479508 3.380726 3.437185 2.311635 2.993812 2.981972 3.095744 3.607100 4.091955 4.806093 4.484413 3.254511 2.929731 4.028060 0.000000 5.535720 7.398865 3.373522 3.375763 3.360656 2.277916 1.101301 2.272726 2.278318 4.828279 4.831699 5.846190 5.769853 2.933696 2.967644 5.263962 5.490074 5.730216 6.512768 4.388513 0.000000 6.036500 7.925709 3.040816 2.229673 3.413973 2.791215 2.237127 1.102558 3.415599 3.053156 4.243616 4.326094 4.445665 4.275494 2.713837 2.851210 3.920512 5.566989 7.242870 4.399209 2.670177 0.000000 6.243890 7.767437 3.420310 2.215523 2.928397 3.456137 2.218568 1.107218 2.652186 3.065529 4.816634 4.504962 5.083073 4.757482 4.061316 3.443620 3.232465 5.810146 7.229393 3.747840 2.675763 1.787700 0.000000 5.245322 6.381903 3.418107 2.958590 2.210549 3.459608 2.222051 2.656215 1.106428 4.159296 4.824727 5.110714 5.602444 4.082660 4.762294 5.205919 4.157011 5.232908 5.870506 2.742634 2.678778 3.713474 2.428253 0.000000 3.955524 5.227627 3.019009 3.432766 2.220690 2.794523 2.248655 3.417589 1.102786 4.833151 4.238796 5.379756 5.431423 2.748184 4.297284 5.947408 5.242114 4.394521 4.502095 2.736425 2.691769 4.363271 3.714981 1.790336 0.000000 2.631090 4.715846 2.155462 3.465686 3.568149 2.752002 4.166249 4.384385 4.506773 4.032513 1.108908 3.501963 2.174157 3.145240 2.917509 4.576071 5.444493 2.138275 3.981608 3.980707 5.016806 4.539176 5.415791 5.518254 4.738076 0.000000 4.267899 4.873160 3.136772 2.879457 2.992033 4.687718 4.995052 4.403405 4.511051 2.196016 2.800061 1.109325 2.186547 5.603689 5.452410 3.495970 2.665688 2.927234 4.989008 2.532868 6.092404 4.968171 4.820520 4.925273 5.124473 3.851285 0.000000 5.560087 6.393076 3.995143 3.475924 4.247812 5.412450 5.771669 4.819723 5.688407 2.183998 3.535059 1.107838 2.184944 6.561295 5.726188 2.685364 2.824965 4.124994 6.451479 4.097843 6.819395 5.031523 5.249127 6.070776 6.460967 4.335840 1.773214 0.000000 4.591739 6.208760 2.925807 3.159895 4.069608 3.925366 4.835746 4.224359 5.287349 2.789213 2.185002 2.177468 1.106032 4.997637 3.740483 2.794854 4.263198 3.435094 5.823654 4.414426 5.772166 4.120031 5.097804 6.021842 5.934821 2.379282 3.095638 2.556638 0.000000 3.989349 5.063736 3.501296 3.997287 4.372287 4.788581 5.770862 5.370493 5.795028 3.540839 2.198972 2.186791 1.108610 5.520295 4.990633 4.077279 4.721396 2.600100 4.960206 4.304430 6.799557 5.545714 6.170084 6.550985 6.258381 2.603024 2.568436 2.457135 1.772589 0.000000 2.772175 5.027445 2.945254 4.399875 3.939629 2.196074 3.563482 4.646523 3.964826 5.624659 3.152752 5.595901 4.625130 1.104828 2.726833 6.270326 6.831701 3.567847 3.856255 4.575693 3.962241 4.930699 5.614346 5.056608 3.684016 2.649164 5.726889 6.607618 4.812203 5.178397 0.000000 2.807117 4.644716 2.849487 4.048654 3.092765 2.219647 2.869251 4.209636 2.695511 5.444811 3.587093 5.623387 5.088309 1.101412 3.492056 6.382309 6.325006 3.711973 3.559514 3.657907 3.255643 4.835441 4.937912 3.713329 2.080072 3.625302 5.511122 6.721845 5.501961 5.758759 1.768802 0.000000 4.200969 6.283430 3.558002 4.617022 4.180371 2.190448 2.887298 4.285464 3.545002 6.067047 4.391046 6.467161 5.776196 1.107445 2.751219 6.624693 7.104103 4.971921 5.125549 5.019280 2.786439 4.559745 5.091300 4.475549 3.202924 4.089983 6.628335 7.515524 5.857359 6.535567 1.789364 1.793065 0.000000 4.376934 6.699631 2.940076 3.929459 4.383106 2.196472 3.571382 3.967966 4.650744 4.854087 3.121761 5.026558 3.952563 2.699069 1.106841 4.882746 6.298921 4.360215 5.719403 5.239256 3.976391 3.696683 5.062444 5.620219 4.932008 2.404439 5.620122 5.836231 3.554436 4.658800 2.452543 3.722757 3.040541 0.000000 5.440513 7.730752 3.534982 4.116283 4.589133 2.199332 2.886582 3.472637 4.307394 5.286570 4.353446 5.922149 5.204388 2.779605 1.106750 5.228004 6.523269 5.577831 6.696290 5.623736 2.811403 3.087192 4.412310 5.102259 4.623319 3.930183 6.494219 6.777228 4.808865 6.091446 3.116290 3.810870 2.565983 1.781038 0.000000 5.283218 7.469681 2.782141 2.998863 3.971706 2.224252 2.902653 2.678993 4.211810 3.812339 3.461119 4.461269 3.847020 3.492846 1.103461 3.529915 5.166180 4.930372 6.632320 4.943026 3.336037 2.081709 3.708222 4.944976 4.851350 3.243327 5.216064 5.189157 3.283690 4.802918 3.736186 4.387777 3.795815 1.781497 1.789282 0.000000 7.036479 8.333928 4.550496 3.496461 4.880367 5.506478 5.526072 4.148112 5.924872 2.200206 4.685313 2.761403 3.544754 6.964563 5.410740 1.106391 2.782376 5.804789 8.140167 5.177676 6.362606 3.927270 4.407210 6.131696 6.919808 5.264541 3.706418 2.432965 3.164973 4.227475 7.205471 7.363268 7.677768 5.782669 6.257395 4.513211 0.000000 6.105296 7.804054 3.464312 2.777931 4.254592 4.110574 4.399835 3.229986 5.147105 2.221084 3.681660 2.847980 2.896610 5.566507 3.727831 1.105451 3.506233 5.083393 7.363673 4.847727 5.175150 2.768171 3.873266 5.594564 6.066779 3.992942 3.900109 3.065521 2.185943 3.788638 5.750981 6.150782 6.196209 4.066745 4.567527 2.787576 1.790492 0.000000 7.031109 8.571727 4.118633 2.821099 4.324887 4.674245 4.326257 2.809464 4.955636 2.205048 4.805399 3.517767 4.181250 6.215602 4.574533 1.104971 2.743189 6.071872 8.188956 4.912288 4.985046 2.440620 2.924473 5.046152 6.020688 5.333757 4.351430 3.703773 3.780044 5.139552 6.677905 6.659733 6.743506 5.242364 5.216114 3.647415 1.786097 1.783336 0.000000 6.923724 7.639026 4.780702 3.504061 4.293966 5.997455 5.635214 4.388810 5.363471 2.203678 5.120589 2.775911 4.269494 7.302907 6.535130 2.770872 1.107162 5.721412 7.708100 4.150132 6.551163 4.767406 4.227131 5.249006 6.317703 6.069218 2.946001 2.612696 4.554908 4.890214 7.723461 7.325201 8.111283 7.052207 7.397188 5.908585 2.572124 3.808073 3.084485 0.000000 6.875787 7.865457 4.333670 2.809402 3.628771 5.201449 4.436087 3.137139 4.249235 2.207898 5.189236 3.515456 4.777538 6.546616 5.815634 2.769234 1.106017 5.954114 7.720987 3.800650 5.196249 3.621108 2.653263 3.924308 5.293574 6.081693 3.716910 3.820704 4.966185 5.664035 7.183407 6.575954 7.187395 6.565918 6.494784 5.235545 3.142663 3.784026 2.528530 1.787829 0.000000 5.815220 6.397415 3.925942 2.789116 2.966056 5.141332 4.650035 3.767103 3.972322 2.205262 4.503522 2.798287 4.179917 6.244332 6.060950 3.499281 1.105441 4.841144 6.451705 2.626885 5.593429 4.519695 3.574573 3.799079 4.819325 5.557205 2.468492 3.237106 4.752111 4.884711 6.769917 6.050977 7.069373 6.637431 6.890637 5.707661 3.800904 4.381675 3.769727 1.791175 1.787665 0.000000 2.118861 2.600418 2.866279 3.651824 2.863021 4.187691 4.874492 5.031744 4.161587 3.925662 2.215532 3.036150 2.852918 4.432319 5.239704 5.249003 4.612405 1.104058 2.626448 2.288975 5.903116 5.732669 5.652954 4.887719 4.258087 3.089305 2.368583 3.898629 3.906715 2.979859 4.351516 4.079461 5.530922 5.188050 6.215063 5.484918 5.738567 5.312450 6.036270 5.177204 5.476732 4.129939 0.000000 2.108247 2.891994 3.537911 4.627073 4.201013 4.655126 5.774356 5.959420 5.440535 4.795503 2.192922 3.625840 2.707948 4.738296 5.298978 5.774549 5.811846 1.106025 2.774707 3.926337 6.751032 6.411475 6.780245 6.325831 5.488660 2.496301 3.349421 4.285370 3.592887 2.326734 4.239723 4.653642 5.815003 4.876864 6.301998 5.584297 6.177806 5.531880 6.699902 6.242313 6.720432 5.567045 1.792104 0.000000 2.026750 2.095673 4.822431 6.158073 4.950078 5.102942 5.981568 6.976903 5.284200 7.068626 4.487273 6.496306 5.835342 4.126869 6.201838 8.268840 7.838249 3.386467 1.106881 4.735497 6.591298 7.677585 7.676315 6.157519 4.585650 4.557530 5.984747 7.441700 6.617049 5.906155 3.770040 3.412971 4.884039 5.943982 6.779190 7.000798 8.987671 8.079388 8.884096 8.608869 8.459454 7.280046 3.654200 3.741816 0.000000 0.5217245 0.3305040 0.2656513 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= 237 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 13025 LenP2D= 42757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.02D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.239418300573 -812.407418308939 -0.168000008366 -812.576887718980 -0.169469410041 -811.192336104840 1.384551614140 -812.542752632004 -1.350416527164 -812.715542177016 -0.172789545012 -812.715963153934 -0.000420976918 -812.716568299298 -0.000605145364 -812.716599156301 -0.000030857003 -812.717070311278 -0.000471154977 -812.717070836005 -0.000000524727 -812.717069728254 0.000001107751 -812.717071693929 -0.000001965675 -812.717071797563 -0.000000103634 -812.717071798702 -0.000000001140 -812.717071798847 -0.000000000145 -812.717071798853 -0.000000000006 -812.717071799 17 8.097571425664e+02 -5.194959354242e+03 1.920824909275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57186109e-01 3.38793662e-01 -3.80070349e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016377265 0.022261246 0.004457034 -0.011534398 -0.037345153 0.008433753 -0.011359759 0.000719665 -0.015609048 0.028458503 -0.011061985 -0.007138040 -0.013273946 -0.002044706 0.025954444 0.003381900 0.005392343 0.011001580 0.003186038 0.003476560 0.003100379 -0.008996859 0.007696891 -0.003120768 0.000872936 0.007443225 -0.006591998 0.007153857 -0.010053433 0.001315050 -0.004021683 -0.001030003 -0.004575853 -0.002089541 0.001880486 -0.001805211 -0.000415258 -0.003367133 -0.000777285 0.001103489 0.011712629 -0.001138081 0.000391811 -0.001345329 -0.001062192 0.000462069 0.001989558 -0.001297893 -0.000131518 0.000124480 0.002030849 0.026286739 -0.027028376 -0.013232566 -0.003793337 0.035608360 -0.000521950 -0.006129067 -0.013926902 0.003645079 0.000120898 0.007387063 -0.001500687 0.004794198 0.001769259 -0.004577562 0.004540511 0.002229317 0.005040525 0.003824026 0.002821556 0.005717187 -0.006060302 0.004127590 0.002388687 -0.003149470 0.003643689 -0.006095784 -0.003562993 -0.001366487 0.007223876 0.005172613 -0.004300112 -0.000479095 0.004124453 0.002170625 -0.004556516 -0.004831130 -0.005877761 -0.002623212 -0.002921985 -0.003258653 -0.002819128 -0.001288297 -0.003690202 0.003828621 0.001507965 0.008859484 -0.002286890 -0.005701246 -0.000509140 -0.004695154 0.001023550 0.006805586 -0.001321834 0.007146453 -0.002391192 0.000769615 0.001997247 -0.006454293 -0.000843007 -0.002561990 0.001969259 -0.006586321 0.003731244 0.003964263 0.002819243 0.003734544 -0.006027655 -0.001019962 0.004972187 0.004382013 0.001691310 -0.005197843 -0.001052855 0.004169976 0.000786282 -0.005123225 0.005101708 -0.003670317 -0.006108760 -0.002719674 -0.001705311 0.004928208 0.000306797 0.037345153 0.008520858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.733986879975 -812.734029867076 -0.000042987101 -812.734030117136 -0.000000250060 -812.734030066905 0.000000050231 -812.734030200604 -0.000000133698 -812.734030207078 -0.000000006474 -812.734030207127 -0.000000000049 -812.734030207160 -0.000000000033 -812.734030207 8 8.085406556736e+02 -5.134408868600e+03 1.891354025282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810893 -18.768078 -10.025886 -9.953536 -9.912210 -9.912177 -9.905827 -9.900290 -9.899145 -9.897259 -9.895619 -9.893232 -9.891705 -9.887166 -9.886000 -9.879706 -9.877238 -9.877161 -9.869624 -1.010494 -0.936182 -0.832942 -0.750392 -0.725065 -0.697453 -0.664310 -0.659050 -0.635753 -0.611711 -0.601678 -0.599040 -0.567180 -0.542428 -0.533270 -0.514600 -0.488712 -0.469464 -0.461805 -0.450660 -0.430240 -0.422032 -0.415298 -0.402459 -0.398708 -0.389181 -0.385416 -0.381558 -0.378113 -0.364708 -0.356787 -0.349775 -0.346097 -0.334254 -0.330755 -0.329013 -0.322132 -0.314456 -0.313909 -0.308211 -0.304320 -0.300040 -0.297160 -0.288876 -0.278834 -0.276649 -0.267627 -0.262110 -0.259549 -0.250125 -0.233234 -0.216543 -0.209401 -0.054207 0.045753 0.067946 0.071360 0.079514 0.083979 0.089229 0.097566 0.101293 0.108606 0.110015 0.113762 0.119426 0.126524 0.129647 0.131809 0.132259 0.143198 0.143845 0.145812 0.147348 0.152946 0.160179 0.162281 0.169457 0.173452 0.179247 0.183759 0.184897 0.190658 0.194262 0.196309 0.200384 0.202170 0.204427 0.212960 0.216206 0.221680 0.224855 0.227299 0.233186 0.238512 0.247524 0.250424 0.256283 0.261141 0.267190 0.274987 0.281534 0.293917 0.304467 0.309197 0.313316 0.316657 0.331216 0.331758 0.343453 0.347812 0.349696 0.358629 0.362675 0.373064 0.376204 0.380107 0.391973 0.398738 0.404040 0.414290 0.419170 0.425383 0.432815 0.440007 0.449499 0.460171 0.462724 0.475943 0.484083 0.489790 0.499767 0.506360 0.511857 0.521215 0.526782 0.545247 0.557975 0.572071 0.590520 0.601835 0.610785 0.614204 0.626263 0.634053 0.651322 0.681811 0.683846 0.713223 0.734371 0.739100 0.772624 0.786261 0.798698 0.847120 0.853748 0.864239 0.883988 0.893144 0.916940 0.921294 0.938369 0.946326 0.956613 0.963653 0.977301 0.985367 1.015685 1.042050 1.045211 1.053403 1.068173 1.073190 1.093258 1.095415 1.103009 1.126723 1.132568 1.134428 1.148251 1.162595 1.174968 1.177550 1.182659 1.193048 1.202969 1.211494 1.234190 1.249968 1.260879 1.276674 1.293350 1.295276 1.324303 1.350099 1.354466 1.387578 1.411761 1.444302 1.460024 1.484106 1.517231 1.590352 1.736994 22.378419 22.443309 22.537812 22.562610 22.597299 22.624026 22.637383 22.652414 22.663971 22.672125 22.685026 22.689809 22.705547 22.707364 22.727700 22.755733 22.765109 41.475132 41.498504 29.115629 29.117774 15.957181 15.958072 15.959640 15.957273 15.959417 15.955783 15.955894 15.957312 15.957972 15.956066 15.957071 15.957024 15.956265 15.956017 15.955992 15.956086 15.955863 2.516651 2.831662 1.295375 1.323777 1.426070 1.393617 1.489787 1.528904 1.358812 1.339102 1.512913 1.429815 1.387171 1.519181 1.462953 1.354983 1.256950 1.386135 1.297431 1.306518 1.228498 1.274266 1.114529 1.473043 1.613961 1.072403 1.166904 1.158050 1.174641 1.275387 1.306093 1.086758 1.099770 1.056610 1.192988 1.118018 1.158499 1.470749 1.207245 1.345336 1.311864 1.548434 1.250620 1.329272 1.376756 1.323644 1.394826 1.880927 1.666010 1.428985 2.358202 1.426192 1.460709 2.253167 1.918311 1.160811 1.081644 1.320379 1.364797 1.249741 1.094735 1.231389 1.176542 1.169677 1.255200 1.200177 1.252175 1.219408 1.226101 1.201520 1.298379 1.236638 1.274006 1.229783 1.115698 1.116696 1.329828 1.170196 1.238384 1.267913 1.144679 1.153371 1.192566 1.266805 1.194708 1.304945 1.108818 1.598249 1.378186 1.298062 1.735939 1.346168 1.291084 1.670519 1.366841 1.648791 1.464463 1.557496 1.536770 1.720307 1.474846 1.431014 1.670461 1.441967 1.506566 1.984150 1.531725 1.653543 1.402831 1.453956 1.785351 1.523124 1.704320 1.664426 1.729029 1.654477 1.688687 1.981867 2.003195 2.278413 2.489135 1.784368 2.379238 2.124154 2.355379 2.427363 2.394492 2.383545 2.344053 2.613778 2.440639 2.419330 2.572191 2.348722 2.232568 2.203208 2.175878 2.025159 1.811554 2.021540 2.444061 2.029525 1.921182 2.190892 2.133252 2.098543 1.976404 2.314804 2.365944 2.143910 2.112847 1.975613 2.347733 2.414028 2.686400 2.617748 2.516904 2.629707 2.475655 3.048867 2.969758 2.886055 2.723599 2.749972 3.052354 3.065544 2.992723 2.961816 2.893654 2.961315 2.752928 2.849702 2.863285 2.993570 2.876806 2.754546 2.764658 2.775592 2.815380 2.721083 2.734956 2.756993 2.734448 2.736123 2.771044 2.777532 2.808643 2.859723 3.038944 2.792099 2.761173 2.776779 2.772823 2.942990 2.985825 2.981945 2.930972 3.236967 3.052352 3.091517 3.155525 3.145563 4.893733 5.005272 57.396107 57.427084 57.404912 57.406272 57.409550 57.401193 57.414720 57.399244 57.411668 57.399259 57.395831 57.392359 57.388464 57.379222 57.389614 57.392715 57.387951 105.847942 105.850509 8.085406556736D+02 PT6704.900S 2017-07-25T02:28:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.193774 -0.212698 0.268273 0.358771 -0.434009 0.359191 -0.274359 -0.624727 -0.501482 0.274902 -0.263162 -0.518350 -0.513033 -0.769458 -0.804434 -0.796743 -0.788802 -0.402683 0.000327 0.281477 0.258803 0.235394 0.215449 0.209965 0.223600 0.242610 0.209390 0.213068 0.230453 0.205352 0.212586 0.231676 0.204719 0.209912 0.224604 0.228814 0.217843 0.219382 0.226568 0.213772 0.214425 0.226063 0.235223 0.244652 0.200451 0.00000 -9.91218 -9.90583 -9.90029 -9.89915 -9.89726 -9.89562 -9.89323 -9.89170 -9.88717 -9.88600 -9.87971 -9.87724 -9.87716 -9.86962 -1.01049 -0.93618 -0.83294 -0.75039 -0.72507 -0.69745 -0.66431 -0.65905 -0.63575 -0.61171 -0.60168 -0.59904 -0.56718 -0.54243 -0.53327 -0.51460 -0.48871 -0.46946 -0.46181 -0.45066 -0.43024 -0.42203 -0.41530 -0.40246 -0.39871 -0.38918 -0.38542 -0.38156 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0.73437 0.73910 0.77262 0.78626 0.79870 0.84712 0.85375 0.86424 0.88399 0.89314 0.91694 0.92129 0.93837 0.94633 0.95661 0.96365 0.97730 0.98537 1.01568 1.04205 1.04521 1.05340 1.06817 1.07319 1.09326 1.09541 1.10301 1.12672 1.13257 1.13443 1.14825 1.16259 1.17497 1.17755 1.18266 1.19305 1.20297 1.21149 1.23419 1.24997 1.26088 1.27667 1.29335 1.29528 1.32430 1.35010 1.35447 1.38758 1.41176 1.44430 1.46002 1.48411 1.51723 1.59035 1.73699 22.37842 22.44331 22.53781 22.56261 22.59730 22.62403 22.63738 22.65241 22.66397 22.67212 22.68503 22.68981 22.70555 22.70736 22.72770 22.75573 22.76511 41.47513 41.49850 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81089 -18.76808 -10.02589 -9.95354 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6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85926 0.95624 0.88239 1.04514 1.17573 1.19085 0.21400 0.38284 0.38677 1.13257 0.85916 0.97918 0.85934 1.22612 1.08885 1.05209 0.42533 0.25276 0.36010 1.17427 0.81388 0.71449 0.60178 0.87780 0.87677 0.84751 -0.03949 -0.02721 -0.08461 1.17428 0.81392 0.71864 0.54403 0.81898 0.88495 0.89643 -0.17882 -0.07127 0.04950 1.17424 0.81413 0.72297 0.59290 0.89731 0.90063 0.84205 0.14883 0.20158 0.09832 1.17440 0.81392 0.72321 0.50789 0.86061 0.84565 0.85339 -0.05669 -0.00483 -0.06535 1.17438 0.81403 0.72017 0.63581 0.84551 0.90703 0.84438 0.03681 0.25559 0.02536 1.17428 0.81411 0.71837 0.67440 0.88730 0.85148 0.92443 0.13978 0.11722 0.30989 1.17430 0.81415 0.72350 0.64486 0.91757 0.85151 0.88696 0.23518 0.09640 0.13924 1.17437 0.81390 0.72073 0.55425 0.85425 0.85743 0.85875 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0.27285 0.51406 0.26005 0.51161 0.27551 0.51311 0.27092 0.51273 0.26303 0.51094 0.28023 0.51169 0.27654 0.51240 0.26422 0.51366 0.24837 0.51457 0.24995 0.50773 0.28774 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225647 -0.235500 0.244823 0.349354 -0.392981 0.347794 -0.259078 -0.611250 -0.483682 0.239204 -0.254995 -0.490713 -0.496272 -0.763302 -0.780998 -0.773807 -0.765691 -0.363718 0.014547 0.254451 0.247056 0.227165 0.211246 0.206435 0.218385 0.234237 0.205499 0.204346 0.225765 0.200272 0.216317 0.225591 0.202198 0.205516 0.216481 0.225899 0.212877 0.215969 0.224242 0.208825 0.211774 0.223383 0.237974 0.235482 0.204525 0.00000 7.78645277e-01 3.69898618e-01 -5.22446530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9791 0.9402 -1.3279 2.5621 -124.1414 -117.3456 -117.1005 -8.3602 4.8718 4.8323 -4.6122 2.1836 2.4286 -8.3602 4.8718 4.8323 6.8860 8.1627 2.7473 12.2775 46.0403 -19.1686 -4.5290 3.2235 -6.8501 -16.0819 -3418.6920 -2005.0630 -1009.9996 -207.1984 110.9665 -24.2562 40.4574 20.8752 34.9816 -971.0884 -755.7443 -515.2014 93.3571 29.2863 -4.0481 0 -812.7340302 8.122E-9 1.781E-5 -3.4290707,1.6234297,1.805641,-6.2155739,3.6220428,3.5926599 C01 [X(C17H26O2)] 0.7786453 0.3698986 -0.5224465 @ -0.000038183 0.000051209 0.000013791 -0.000004206 -0.000015592 0.000022926 0.000051367 0.000002100 0.000059520 -0.000073033 -0.000002629 -0.000007701 0.000016680 0.000010849 -0.000054709 -0.000008249 0.000030855 0.000003773 -0.000006578 0.000012936 -0.000024524 0.000048966 -0.000017628 -0.000015529 -0.000035550 -0.000006747 0.000016160 0.000013127 0.000000503 0.000008650 0.000008019 -0.000049802 -0.000015404 0.000006059 -0.000016909 0.000014717 -0.000026898 0.000031881 0.000006138 0.000013243 -0.000027219 -0.000012671 0.000001922 -0.000000304 0.000001964 0.000009027 -0.000009772 0.000002377 -0.000000524 0.000011723 -0.000003752 0.000037629 -0.000044506 0.000013812 0.000014049 0.000031119 -0.000014283 0.000000263 0.000001061 0.000013253 0.000008497 0.000003392 -0.000011765 -0.000004402 -0.000001167 -0.000017123 -0.000001364 0.000002323 -0.000006896 0.000011589 0.000010380 -0.000010691 -0.000000315 0.000011007 -0.000008860 -0.000014887 0.000003503 -0.000000849 -0.000006420 0.000002440 0.000008534 -0.000004625 -0.000004507 0.000008220 -0.000005820 -0.000009296 0.000004140 -0.000009862 -0.000009496 0.000006494 0.000002497 -0.000000921 -0.000003167 0.000003003 0.000014418 0.000009960 0.000003440 0.000013795 -0.000010150 -0.000004757 -0.000008408 -0.000008780 0.000009122 -0.000004679 -0.000014802 0.000009306 -0.000015295 -0.000008495 -0.000004317 -0.000012611 0.000001905 -0.000000366 -0.000005986 -0.000001485 0.000000584 -0.000006375 -0.000003154 -0.000002619 -0.000003137 0.000004087 0.000002127 0.000004725 -0.000000500 -0.000004466 0.000003802 0.000008738 -0.000009176 0.000006445 0.000012819 -0.000004209 -0.000000971 0.000008539 0.000000311 0.000013489 0.000004771 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,13,12,9,8,18,19,11,7,5,10,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,18.1/rA:45OO1CCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s4;s3;s10;s11s12;s6;s6;s10;s10;s1s11;s1s2;s5;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000100941 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:16,17,14,15,13,12,9,8,18,19,11,7,5,10,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,18.1/rA:45OO1CCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s4;s3;s10;s11s12;s6;s6;s10;s10;s1s11;s1s2;s5;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3973.inp" -scrdir="/scratch/" chk=000100941-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100941 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000308 0.000073 0.149151 0.025286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.967607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.7801044309 242 560 242 72 72 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 45 45 45 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 0 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,13,12,9,8,18,19,11,7,5,10,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,18.1/rA:45OO1CCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s4;s3;s10;s11s12;s6;s6;s10;s10;s1s11;s1s2;s5;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344107 0.000000 3.043706 4.928994 0.000000 4.441192 5.993608 1.565049 0.000000 3.521441 4.840538 1.550837 1.551303 0.000000 3.648598 5.786855 1.559794 2.504797 2.495989 0.000000 4.724004 6.557859 2.333412 2.332531 2.315442 1.580779 0.000000 5.433397 7.162139 2.496539 1.543420 2.454233 2.458075 1.557698 0.000000 4.263460 5.648839 2.490147 2.480885 1.536314 2.462579 1.562388 2.396677 0.000000 5.234435 6.493846 2.715160 1.535534 2.715956 3.898872 3.833941 2.705859 3.884111 0.000000 2.468068 4.295651 1.535368 2.700161 2.709556 2.721147 3.838853 3.891574 3.898287 3.178132 0.000000 4.605731 5.615835 2.922467 2.528169 3.180914 4.388170 4.773611 3.982377 4.643794 1.563026 2.585678 0.000000 3.828679 5.220180 2.554964 2.929217 3.484678 3.863266 4.740249 4.268213 4.864130 2.592973 1.561113 1.545986 0.000000 3.172170 5.315042 2.614445 3.863640 3.325459 1.547262 2.604748 3.878249 3.026235 5.256540 3.349309 5.498946 4.794086 0.000000 4.648757 6.924313 2.581503 3.275166 3.823763 1.549687 2.614725 2.996860 3.884638 4.366804 3.289797 4.865970 4.098688 2.502926 0.000000 6.342462 7.822241 3.632317 2.531865 4.014379 4.464014 4.440600 3.073735 4.945835 1.555287 4.013915 2.546797 3.175163 5.955509 4.403347 0.000000 6.193626 7.063338 3.895898 2.536381 3.279752 5.037302 4.573423 3.393572 4.268066 1.552642 4.481590 2.537716 3.929885 6.327764 5.699619 2.521400 0.000000 1.496029 2.800460 2.585541 3.730623 3.140551 3.735175 4.746268 5.015290 4.339356 4.141503 1.538213 3.245438 2.511145 3.869097 4.595824 5.251752 5.132953 0.000000 1.383093 1.247924 4.259179 5.523374 4.376070 4.860493 5.751070 6.533001 5.008465 6.260821 3.743073 5.552606 4.954203 4.197782 5.968734 7.500112 7.011041 2.448182 0.000000 3.439247 4.227573 2.321861 2.323613 1.093337 3.479508 3.380726 3.437185 2.311635 2.993812 2.981972 3.095743 3.607099 4.091956 4.806093 4.484413 3.254511 2.929731 4.028060 0.000000 5.535720 7.398866 3.373522 3.375763 3.360657 2.277917 1.101301 2.272727 2.278318 4.828279 4.831699 5.846190 5.769853 2.933697 2.967645 5.263963 5.490074 5.730217 6.512769 4.388514 0.000000 6.036500 7.925710 3.040816 2.229673 3.413974 2.791215 2.237127 1.102559 3.415599 3.053156 4.243617 4.326094 4.445665 4.275494 2.713837 2.851211 3.920511 5.566989 7.242871 4.399209 2.670177 0.000000 6.243890 7.767437 3.420309 2.215523 2.928397 3.456137 2.218568 1.107218 2.652185 3.065529 4.816634 4.504962 5.083073 4.757483 4.061317 3.443620 3.232464 5.810146 7.229393 3.747839 2.675764 1.787701 0.000000 5.245322 6.381904 3.418107 2.958591 2.210550 3.459609 2.222052 2.656216 1.106428 4.159297 4.824728 5.110714 5.602445 4.082661 4.762295 5.205919 4.157011 5.232909 5.870507 2.742635 2.678778 3.713475 2.428253 0.000000 3.955523 5.227627 3.019009 3.432767 2.220690 2.794523 2.248656 3.417589 1.102787 4.833152 4.238795 5.379756 5.431423 2.748184 4.297284 5.947408 5.242114 4.394521 4.502094 2.736425 2.691769 4.363272 3.714981 1.790337 0.000000 2.631090 4.715846 2.155463 3.465687 3.568149 2.752002 4.166250 4.384386 4.506773 4.032513 1.108908 3.501963 2.174158 3.145240 2.917508 4.576071 5.444494 2.138275 3.981609 3.980707 5.016806 4.539176 5.415791 5.518255 4.738076 0.000000 4.267899 4.873160 3.136772 2.879457 2.992033 4.687718 4.995053 4.403406 4.511051 2.196017 2.800062 1.109325 2.186546 5.603689 5.452411 3.495971 2.665689 2.927234 4.989008 2.532867 6.092405 4.968171 4.820520 4.925274 5.124473 3.851286 0.000000 5.560087 6.393077 3.995143 3.475924 4.247812 5.412450 5.771669 4.819723 5.688407 2.183998 3.535059 1.107838 2.184944 6.561295 5.726188 2.685364 2.824966 4.124993 6.451479 4.097842 6.819395 5.031523 5.249127 6.070777 6.460967 4.335840 1.773214 0.000000 4.591739 6.208760 2.925808 3.159895 4.069609 3.925366 4.835746 4.224359 5.287349 2.789214 2.185002 2.177469 1.106033 4.997637 3.740483 2.794854 4.263199 3.435094 5.823655 4.414426 5.772167 4.120032 5.097804 6.021843 5.934821 2.379282 3.095638 2.556637 0.000000 3.989349 5.063736 3.501296 3.997286 4.372286 4.788580 5.770862 5.370492 5.795027 3.540838 2.198972 2.186791 1.108610 5.520295 4.990632 4.077278 4.721395 2.600100 4.960206 4.304429 6.799557 5.545714 6.170084 6.550986 6.258381 2.603024 2.568436 2.457135 1.772589 0.000000 2.772176 5.027445 2.945254 4.399875 3.939629 2.196073 3.563482 4.646523 3.964825 5.624659 3.152751 5.595901 4.625130 1.104827 2.726833 6.270326 6.831701 3.567847 3.856256 4.575693 3.962241 4.930698 5.614346 5.056608 3.684015 2.649164 5.726889 6.607618 4.812204 5.178397 0.000000 2.807116 4.644716 2.849487 4.048654 3.092765 2.219647 2.869252 4.209636 2.695512 5.444811 3.587093 5.623386 5.088309 1.101412 3.492056 6.382309 6.325006 3.711972 3.559514 3.657907 3.255644 4.835442 4.937912 3.713330 2.080072 3.625302 5.511122 6.721844 5.501961 5.758758 1.768802 0.000000 4.200969 6.283429 3.558002 4.617022 4.180371 2.190448 2.887298 4.285464 3.545003 6.067048 4.391045 6.467161 5.776196 1.107445 2.751219 6.624693 7.104103 4.971920 5.125550 5.019280 2.786439 4.559746 5.091301 4.475550 3.202924 4.089983 6.628335 7.515524 5.857359 6.535567 1.789364 1.793066 0.000000 4.376934 6.699631 2.940077 3.929459 4.383106 2.196472 3.571382 3.967966 4.650744 4.854087 3.121760 5.026558 3.952563 2.699069 1.106840 4.882746 6.298920 4.360215 5.719404 5.239256 3.976391 3.696683 5.062444 5.620220 4.932008 2.404439 5.620122 5.836230 3.554436 4.658799 2.452543 3.722757 3.040541 0.000000 5.440514 7.730753 3.534982 4.116283 4.589134 2.199332 2.886582 3.472638 4.307394 5.286570 4.353446 5.922150 5.204388 2.779605 1.106751 5.228004 6.523269 5.577831 6.696291 5.623736 2.811403 3.087192 4.412311 5.102260 4.623319 3.930183 6.494220 6.777228 4.808866 6.091447 3.116290 3.810871 2.565984 1.781038 0.000000 5.283219 7.469681 2.782141 2.998863 3.971707 2.224252 2.902653 2.678993 4.211809 3.812340 3.461119 4.461270 3.847021 3.492847 1.103461 3.529915 5.166179 4.930372 6.632321 4.943026 3.336037 2.081709 3.708222 4.944976 4.851350 3.243327 5.216065 5.189157 3.283691 4.802918 3.736186 4.387777 3.795815 1.781497 1.789282 0.000000 7.036479 8.333928 4.550496 3.496461 4.880368 5.506478 5.526072 4.148112 5.924871 2.200206 4.685313 2.761403 3.544754 6.964563 5.410740 1.106391 2.782376 5.804789 8.140168 5.177675 6.362606 3.927270 4.407210 6.131696 6.919808 5.264541 3.706419 2.432965 3.164973 4.227474 7.205470 7.363268 7.677768 5.782669 6.257394 4.513211 0.000000 6.105296 7.804054 3.464312 2.777931 4.254593 4.110573 4.399835 3.229986 5.147104 2.221084 3.681661 2.847981 2.896610 5.566507 3.727831 1.105450 3.506232 5.083393 7.363674 4.847726 5.175150 2.768171 3.873265 5.594564 6.066778 3.992942 3.900109 3.065521 2.185944 3.788638 5.750981 6.150782 6.196209 4.066745 4.567527 2.787576 1.790491 0.000000 7.031110 8.571727 4.118634 2.821099 4.324888 4.674245 4.326258 2.809464 4.955636 2.205048 4.805400 3.517767 4.181250 6.215603 4.574533 1.104972 2.743189 6.071872 8.188957 4.912288 4.985047 2.440620 2.924473 5.046153 6.020689 5.333757 4.351431 3.703773 3.780044 5.139551 6.677905 6.659734 6.743507 5.242364 5.216114 3.647415 1.786097 1.783336 0.000000 6.923724 7.639027 4.780703 3.504061 4.293967 5.997456 5.635215 4.388810 5.363471 2.203678 5.120590 2.775912 4.269493 7.302908 6.535131 2.770872 1.107162 5.721412 7.708101 4.150132 6.551164 4.767406 4.227131 5.249006 6.317704 6.069219 2.946001 2.612696 4.554909 4.890214 7.723462 7.325202 8.111284 7.052207 7.397188 5.908585 2.572124 3.808073 3.084485 0.000000 6.875787 7.865457 4.333669 2.809402 3.628771 5.201449 4.436087 3.137139 4.249234 2.207897 5.189237 3.515456 4.777537 6.546616 5.815634 2.769234 1.106017 5.954114 7.720988 3.800650 5.196249 3.621107 2.653262 3.924308 5.293574 6.081693 3.716910 3.820704 4.966185 5.664034 7.183407 6.575954 7.187395 6.565917 6.494784 5.235545 3.142664 3.784025 2.528530 1.787830 0.000000 5.815220 6.397415 3.925942 2.789116 2.966056 5.141332 4.650036 3.767103 3.972322 2.205262 4.503522 2.798287 4.179916 6.244333 6.060950 3.499281 1.105441 4.841144 6.451705 2.626885 5.593429 4.519695 3.574573 3.799080 4.819325 5.557205 2.468492 3.237106 4.752111 4.884710 6.769917 6.050977 7.069373 6.637430 6.890637 5.707661 3.800903 4.381674 3.769727 1.791175 1.787665 0.000000 2.118861 2.600419 2.866279 3.651824 2.863020 4.187692 4.874493 5.031745 4.161587 3.925662 2.215532 3.036149 2.852917 4.432319 5.239704 5.249003 4.612405 1.104059 2.626449 2.288975 5.903116 5.732669 5.652954 4.887720 4.258087 3.089305 2.368582 3.898628 3.906715 2.979858 4.351517 4.079461 5.530922 5.188050 6.215063 5.484919 5.738567 5.312450 6.036271 5.177204 5.476732 4.129939 0.000000 2.108248 2.891994 3.537912 4.627073 4.201014 4.655127 5.774357 5.959421 5.440536 4.795504 2.192923 3.625840 2.707948 4.738297 5.298978 5.774550 5.811847 1.106025 2.774708 3.926337 6.751033 6.411476 6.780246 6.325832 5.488661 2.496301 3.349421 4.285370 3.592888 2.326734 4.239724 4.653641 5.815004 4.876865 6.301999 5.584298 6.177806 5.531880 6.699903 6.242314 6.720433 5.567045 1.792104 0.000000 2.026750 2.095672 4.822431 6.158073 4.950078 5.102942 5.981568 6.976903 5.284199 7.068626 4.487273 6.496306 5.835342 4.126869 6.201838 8.268840 7.838249 3.386466 1.106880 4.735496 6.591298 7.677585 7.676315 6.157520 4.585650 4.557530 5.984747 7.441699 6.617049 5.906154 3.770041 3.412970 4.884039 5.943982 6.779191 7.000798 8.987671 8.079388 8.884097 8.608869 8.459453 7.280046 3.654200 3.741816 0.000000 C17H26O2 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 0 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,13,12,9,8,18,19,11,7,5,10,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,18.1/rA:45OO1CCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s4;s3;s10;s11s12;s6;s6;s10;s10;s1s11;s1s2;s5;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5217245 0.3305040 0.2656513 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= 13861 NPrTT= 69112 LenC2= 13025 LenP2D= 42757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.02D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.282191137056 -812.436438234919 -0.154247097863 -812.545267095758 -0.108828860839 -811.554058104883 0.991208990875 -812.628815441748 -1.074757336865 -812.722249392131 -0.093433950384 -812.732375308861 -0.010125916730 -812.733323675443 -0.000948366582 -812.733417551213 -0.000093875770 -812.733421137023 -0.000003585809 -812.733918268183 -0.000497131161 -812.733919120189 -0.000000852006 -812.733918602497 0.000000517693 -812.733919389242 -0.000000786746 -812.733919442997 -0.000000053755 -812.733919443823 -0.000000000826 -812.733919443943 -0.000000000120 -812.733919443953 -0.000000000010 -812.733919443949 0.000000000004 -812.733919444 19 8.085411780107e+02 -5.134409602179e+03 1.891354400294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470238. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.77D+02 2.89D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 5.74D+01 2.22D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.15D-01 4.73D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.47D-05 7.14D-04. 63 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.72D-09 5.62D-06. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.13D-13 4.88D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.21D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 609 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.993 -5.884 175.692 -3.286 -1.073 157.873 297.632 3.403 293.130 -13.122 -13.012 282.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5307.600S 2017-07-25T02:50:52.000+02:00 -18.81089 -18.76808 -10.02589 -9.95353 -9.91220 -9.91216 -9.90583 -9.90026 -9.89913 -9.89725 -9.89562 -9.89322 -9.89170 -9.88716 -9.88600 -9.87971 -9.87724 -9.87716 -9.86962 -1.01049 -0.93618 -0.83293 -0.75039 -0.72506 -0.69745 -0.66431 -0.65905 -0.63575 -0.61171 -0.60167 -0.59904 -0.56718 -0.54242 -0.53326 -0.51460 -0.48871 -0.46946 -0.46180 -0.45065 -0.43024 -0.42203 -0.41530 -0.40246 -0.39871 -0.38918 -0.38541 -0.38155 -0.37811 -0.36470 -0.35678 -0.34977 -0.34610 -0.33425 -0.33075 -0.32901 -0.32213 -0.31445 -0.31391 -0.30821 -0.30432 -0.30004 -0.29716 -0.28888 -0.27883 -0.27665 -0.26763 -0.26211 -0.25955 -0.25012 -0.23323 -0.21654 -0.20939 -0.05421 0.04577 0.06795 0.07137 0.07953 0.08399 0.08924 0.09758 0.10130 0.10861 0.11002 0.11377 0.11943 0.12653 0.12965 0.13181 0.13227 0.14320 0.14385 0.14581 0.14736 0.15295 0.16019 0.16228 0.16946 0.17347 0.17926 0.18377 0.18491 0.19067 0.19427 0.19632 0.20039 0.20217 0.20443 0.21296 0.21621 0.22169 0.22487 0.22730 0.23319 0.23852 0.24753 0.25042 0.25629 0.26115 0.26720 0.27498 0.28154 0.29392 0.30447 0.30921 0.31333 0.31666 0.33123 0.33177 0.34346 0.34783 0.34972 0.35864 0.36269 0.37307 0.37622 0.38011 0.39198 0.39875 0.40404 0.41429 0.41918 0.42539 0.43282 0.44001 0.44951 0.46018 0.46274 0.47597 0.48409 0.48981 0.49977 0.50637 0.51187 0.52123 0.52679 0.54527 0.55799 0.57210 0.59053 0.60185 0.61081 0.61423 0.62628 0.63405 0.65134 0.68182 0.68386 0.71322 0.73437 0.73911 0.77264 0.78629 0.79869 0.84712 0.85374 0.86426 0.88399 0.89315 0.91695 0.92132 0.93837 0.94635 0.95662 0.96366 0.97730 0.98537 1.01570 1.04206 1.04522 1.05341 1.06817 1.07319 1.09326 1.09542 1.10302 1.12672 1.13257 1.13444 1.14826 1.16260 1.17497 1.17755 1.18266 1.19305 1.20297 1.21150 1.23420 1.24998 1.26088 1.27668 1.29336 1.29527 1.32431 1.35010 1.35447 1.38758 1.41176 1.44431 1.46003 1.48411 1.51723 1.59037 1.73701 22.37842 22.44332 22.53782 22.56262 22.59731 22.62403 22.63739 22.65242 22.66397 22.67213 22.68503 22.68982 22.70555 22.70737 22.72771 22.75574 22.76512 41.47513 41.49850 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225680 -0.235502 0.244790 0.349512 -0.392722 0.347730 -0.259038 -0.611427 -0.483786 0.239236 -0.254864 -0.490419 -0.496465 -0.763282 -0.780950 -0.773822 -0.765663 -0.363667 0.014547 0.254335 0.247019 0.227169 0.211266 0.206429 0.218404 0.234188 0.205404 0.204270 0.225785 0.200283 0.216324 0.225576 0.202184 0.205510 0.216461 0.225871 0.212893 0.215981 0.224257 0.208823 0.211773 0.223354 0.237913 0.235471 0.204530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.225680 -0.235502 0.244790 0.349512 -0.138388 0.347730 -0.012019 -0.172992 -0.058954 0.239236 -0.020676 -0.080745 -0.070397 -0.119198 -0.133108 -0.120691 -0.121713 0.109718 0.219077 0.00000 7.90636252e-01 3.85085885e-01 -4.92751102e-01 1.89992681e+02 -5.88397627e+00 1.75692290e+02 -3.28608390e+00 -1.07322941e+00 1.57872930e+02 -12.0246 -5.3122 -0.0002 0.0003 0.0005 8.3032 14.4479 35.3049 65.5431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2192 34.3403 65.4887 100.4193 105.8232 141.0335 165.4084 189.0827 195.1083 203.9683 209.9349 216.5701 233.0903 260.5265 266.6371 296.8213 308.3425 330.0755 335.0750 362.7139 392.8992 403.0651 421.0038 443.7019 461.7301 468.5890 479.8518 506.2871 538.9976 573.3781 594.9277 666.8926 707.8405 719.6552 734.8054 779.8841 841.4049 849.2791 859.9448 886.0826 902.5175 910.0853 913.9517 926.4569 930.2596 932.0927 936.3414 939.7678 947.1663 958.3457 966.7024 974.0023 999.6533 1001.6433 1018.8415 1026.4480 1034.6785 1061.4977 1074.3508 1098.7680 1102.6181 1113.3171 1115.3012 1126.9939 1151.6850 1159.4331 1175.8937 1192.2498 1195.7318 1213.7335 1217.3985 1219.5943 1231.8553 1244.1205 1265.2917 1269.1517 1281.2511 1291.8980 1312.6905 1327.5248 1335.1695 1339.9780 1362.6293 1364.9050 1372.8876 1376.6141 1377.7489 1393.5213 1396.1862 1454.6183 1456.8685 1459.5217 1464.1930 1465.4672 1469.2256 1473.1063 1476.5832 1478.3437 1481.9511 1486.3796 1494.3133 1506.6573 1619.6216 2964.4863 2968.3310 2971.2199 2973.5122 2977.7425 2978.7563 2990.1313 2997.7615 3005.7473 3006.3290 3023.1128 3032.4863 3040.9327 3053.2073 3059.4120 3064.4976 3064.7999 3066.8810 3069.0706 3070.2400 3073.8151 3074.8470 3077.8883 3080.6849 3100.2067 3147.7686 8.7084 4.4489 3.4716 3.5622 3.1483 1.1086 2.6100 2.1211 1.6612 1.9161 1.6840 1.7488 2.1829 1.6376 1.7087 2.6186 2.6496 2.1855 2.4584 2.4268 2.3266 2.5024 2.6323 2.7162 2.1898 2.4988 2.7776 3.1975 2.5997 3.0116 3.0409 2.6210 3.6865 5.5622 4.6715 2.3749 3.3667 3.2924 2.7585 2.9846 1.9921 2.6475 1.9679 1.5759 2.0181 1.5090 1.6374 1.6521 1.7120 1.6115 1.7400 1.6227 1.3691 1.4543 1.4375 1.9013 1.5496 1.8677 2.2024 3.3956 2.4584 2.0897 1.4478 1.7031 2.0760 1.9537 2.1599 2.3347 2.0316 1.4242 1.8736 2.0461 1.8412 1.8104 1.5519 1.8243 1.6110 1.7328 2.8609 1.4781 1.2903 1.2631 1.3181 1.6981 1.2184 1.2593 2.8922 1.2585 1.2401 1.0753 1.0677 1.0534 1.0565 1.0767 1.0737 1.0722 1.0713 1.0599 1.0601 1.0726 1.0700 1.0786 8.4747 1.0593 1.0361 1.0365 1.0387 1.0693 1.0389 1.0741 1.0645 1.0589 1.0615 1.0985 1.0912 1.0998 1.0983 1.0993 1.0983 1.0989 1.0990 1.1004 1.0993 1.0981 1.1055 1.0928 1.0966 1.0962 1.0929 0.0003 0.0031 0.0088 0.0212 0.0208 0.0130 0.0421 0.0447 0.0373 0.0470 0.0437 0.0483 0.0699 0.0655 0.0716 0.1359 0.1484 0.1403 0.1626 0.1881 0.2116 0.2395 0.2749 0.3151 0.2751 0.3233 0.3768 0.4829 0.4450 0.5834 0.6341 0.6868 1.0883 1.6973 1.4861 0.8510 1.4043 1.3991 1.2019 1.3807 0.9560 1.2920 0.9685 0.7969 1.0290 0.7724 0.8458 0.8596 0.9049 0.8720 0.9580 0.9070 0.8061 0.8597 0.8792 1.1802 0.9774 1.2399 1.4977 2.4153 1.7610 1.5261 1.0610 1.2745 1.6223 1.5474 1.7596 1.9553 1.7114 1.2361 1.6361 1.7931 1.6461 1.6510 1.4638 1.7313 1.5582 1.7039 2.9045 1.5348 1.3552 1.3362 1.4419 1.8639 1.3530 1.4060 3.2346 1.4399 1.4242 1.3406 1.3351 1.3221 1.3345 1.3623 1.3656 1.3709 1.3761 1.3648 1.3717 1.3962 1.4077 1.4426 13.0979 5.4847 5.3789 5.3913 5.4112 5.5863 5.4310 5.6583 5.6365 5.6364 5.6524 5.9152 5.9124 5.9922 6.0324 6.0625 6.0770 6.0813 6.0903 6.1070 6.1053 6.1130 6.1584 6.0993 6.1320 6.2074 6.3803 1.5779 0.4944 0.2351 0.4890 0.4527 0.0030 0.2566 1.0515 0.0809 1.9025 2.5720 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