Gaussian 09 GINC-KIMIK2125 CBGUSER 000050115 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.26459999999975 0 1 AuxInfo=1/0/N:15,23,25,24,14,11,10,12,22,18,13,21,9,17,20,19,16,7,8,6,2,4,5,3,1/E:(22,23)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:52SO1OO1O1NNNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s9;s10;s6s11;s7s9;s6;s14;s2s7;s16;s17;s3s17;s8s18;s20;s19s21;s21;s1;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s22;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5422.inp" -scrdir="/scratch/" chk=000050115.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050115 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 3 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 23 23 23 24 24 24 25 25 25 4 5 8 24 16 19 25 9 12 14 13 16 37 20 43 10 13 26 11 27 28 12 29 30 31 32 33 34 15 35 36 38 39 40 17 18 19 20 41 22 21 22 23 42 44 45 46 47 48 49 50 51 52 1.451 1.4495 1.7212 1.7789 1.2282 1.3628 1.4259 1.4696 1.4651 1.4579 1.4327 1.3925 1.0145 1.43 1.028 1.5302 1.5234 1.0999 1.5248 1.0957 1.0968 1.5198 1.0965 1.0948 1.0945 1.0978 1.0962 1.0952 1.5147 1.0957 1.0974 1.0955 1.0956 1.0945 1.4857 1.3812 1.3801 1.395 1.0859 1.395 1.395 1.395 1.4939 1.0873 1.0956 1.0951 1.0948 1.0922 1.0916 1.0915 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 19 9 9 12 13 13 16 1 1 20 6 6 6 10 10 13 9 9 9 11 11 27 10 10 10 12 12 29 6 6 6 11 11 31 7 7 7 9 9 33 6 6 6 15 15 35 14 14 14 38 38 39 2 2 7 16 16 18 17 17 20 3 3 17 8 8 18 20 20 22 19 19 21 21 21 21 44 44 45 1 1 1 47 47 48 3 3 3 50 50 51 1 1 1 1 1 1 3 6 6 6 7 7 7 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 5 8 24 8 24 24 25 12 14 14 16 37 37 20 43 43 10 13 26 13 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 9 33 34 33 34 34 15 35 36 35 36 36 38 39 40 39 40 40 7 17 17 18 19 19 20 41 41 17 22 22 18 21 21 22 23 23 21 42 42 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 120.5601 108.3558 106.8638 110.9968 107.8646 100.1881 117.0091 104.9299 113.332 111.4928 122.8448 116.5891 120.4064 118.1424 115.1888 114.5813 102.667 113.4054 110.4802 111.7759 108.2595 109.9596 105.3067 111.2437 112.3535 111.0814 109.2076 107.6686 105.1975 109.7152 111.7652 110.7788 111.5576 107.8417 103.343 112.9168 111.8522 110.207 109.5839 108.8168 111.1621 107.1886 108.6925 111.1471 110.9186 107.5761 111.4911 109.5175 111.6458 107.6917 109.2439 107.0755 109.7282 111.531 112.4043 107.4141 106.9132 108.6242 124.4726 119.2338 116.2838 118.0825 119.8161 122.1013 118.9411 122.4105 118.6312 121.8984 119.1393 118.9623 119.1837 120.8289 119.9874 120.0163 121.0492 118.9346 119.9916 119.4631 120.5453 111.7605 110.7136 110.4274 106.946 107.4411 109.4263 108.0442 108.9708 108.8595 109.9198 109.9036 111.0769 110.3432 110.9616 108.2434 109.9868 108.6301 108.6088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 24 24 4 4 4 5 5 5 8 8 8 25 25 19 19 19 12 12 12 14 14 14 9 9 9 14 14 14 9 9 9 12 12 12 16 16 16 37 37 37 13 13 37 37 1 1 43 43 6 6 6 13 13 13 26 26 26 6 6 6 10 10 10 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 2 2 7 7 16 16 19 19 16 16 18 18 17 17 41 41 3 3 17 17 8 8 18 18 20 20 23 23 20 20 20 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 19 19 25 25 25 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 20 43 20 43 20 43 47 48 49 47 48 49 47 48 49 17 22 50 51 52 10 13 26 10 13 26 11 31 32 11 31 32 15 35 36 15 35 36 9 33 34 9 33 34 2 17 2 17 18 21 18 21 11 27 28 11 27 28 11 27 28 7 33 34 7 33 34 7 33 34 12 29 30 12 29 30 12 29 30 6 31 32 6 31 32 6 31 32 38 39 40 38 39 40 38 39 40 18 19 18 19 20 41 20 41 3 22 3 22 8 21 8 21 21 42 21 42 22 23 22 23 19 42 19 42 44 45 46 44 45 46 -117.4413 23.1744 17.0775 157.6932 130.8323 -88.552 65.8375 -53.562 -174.8455 -65.1508 175.4498 54.1662 178.7184 59.3189 -61.9646 -89.9998 90.0729 -64.3503 57.8185 176.902 -41.8824 -162.6534 73.3789 -163.7504 75.4786 -48.489 42.01 161.0676 -75.7825 165.0704 -75.8721 47.2778 176.5234 -64.3937 54.0203 58.3986 177.4816 -64.1045 89.998 -148.3549 -32.3563 -85.4185 36.2285 152.2271 -0.0025 -178.8516 175.2448 -3.6043 -70.5982 109.4911 148.5557 -31.3549 25.084 145.5157 -93.6899 146.9688 -92.5994 28.195 -91.774 28.6578 149.4522 175.3274 56.019 -63.6162 59.8457 -59.4627 -179.0978 -60.4219 -179.7302 60.6346 -0.2352 -119.4347 120.9925 -120.7736 120.0268 0.454 120.6221 1.4226 -118.1502 -24.8517 -145.7652 94.5159 93.6355 -27.2779 -146.9969 -146.2149 92.8716 -26.8474 171.1521 52.253 -70.0229 50.9882 -67.911 169.8132 -64.9757 176.1251 53.8493 151.0893 -28.8085 -29.998 150.1042 -179.8944 -1.4294 0.001 178.466 -0.0493 179.8781 -179.9429 -0.0155 -179.8854 0.026 1.591 -178.4976 179.9326 -0.0467 0.0032 -179.9761 179.8717 -0.0894 -0.0382 -179.9993 0.0235 -179.9975 179.9854 -0.0356 -174.0707 -54.9623 66.3883 5.9678 125.0762 -113.5732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 312 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 17541 LenP2D= 52582. 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 37 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00268 0.00345 0.00514 0.00562 0.00635 0.00652 0.00783 0.01018 0.01097 0.01207 0.01299 0.01466 0.01539 0.01642 0.01754 0.01855 0.01928 0.02014 0.02150 0.02159 0.02208 0.02335 0.02536 0.02602 0.03402 0.03544 0.04221 0.04291 0.04480 0.04521 0.04755 0.04768 0.04959 0.05272 0.05574 0.05642 0.05662 0.05765 0.05923 0.06087 0.06468 0.06532 0.06605 0.06686 0.06797 0.07151 0.07194 0.07267 0.07806 0.08216 0.09207 0.09350 0.09492 0.09570 0.09853 0.10459 0.10600 0.10858 0.11001 0.12720 0.12873 0.13273 0.13958 0.14466 0.15772 0.15843 0.15885 0.15977 0.15984 0.15996 0.16003 0.16005 0.16022 0.16046 0.16077 0.16110 0.16232 0.16775 0.17168 0.17604 0.18001 0.20071 0.21147 0.21592 0.22382 0.22577 0.23286 0.23698 0.24066 0.24365 0.24805 0.24982 0.24994 0.25114 0.25454 0.25924 0.27497 0.27803 0.28986 0.29483 0.30196 0.30996 0.33140 0.33584 0.33766 0.33818 0.33947 0.34016 0.34082 0.34140 0.34167 0.34177 0.34187 0.34193 0.34208 0.34242 0.34253 0.34290 0.34304 0.34333 0.34359 0.34381 0.34487 0.34555 0.34615 0.34628 0.34704 0.35067 0.35142 0.35316 0.35613 0.37806 0.39853 0.40439 0.41457 0.42648 0.42956 0.43481 0.45252 0.45501 0.46623 0.47009 0.47945 0.48272 0.51168 0.56944 0.82743 0.90313 0.93716 RFO step: Lambda=-2.08423636D-07. 1 2 0.00115026 0.00000070 0.00000323 0.00000321 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 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 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 3.10276 3.08551 4.01559 3.60316 2.40683 2.62057 2.78420 2.82562 2.80439 2.79372 2.78447 2.61873 1.92912 2.66852 1.97071 2.94483 2.93575 2.10436 2.93333 2.08908 2.08947 2.91358 2.08842 2.08526 2.08747 2.11790 2.08786 2.08558 2.90924 2.09029 2.11984 2.08871 2.08689 2.08834 2.85453 2.67317 2.70943 2.68029 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0.00104 0.00071 0.00066 0.00130 0.00096 0.00040 0.00104 0.00070 -0.00027 -0.00044 -0.00049 -0.00091 -0.00108 -0.00113 -0.00054 -0.00071 -0.00076 0.00005 0.00008 0.00004 0.00011 0.00014 0.00010 0.00003 0.00006 0.00002 0.00083 0.00072 0.00112 0.00100 -0.00015 -0.00012 -0.00004 -0.00001 0.00015 0.00003 0.00004 -0.00008 0.00021 0.00014 0.00018 0.00011 0.00000 -0.00012 0.00010 -0.00002 -0.00019 -0.00025 -0.00012 -0.00017 0.00000 0.00013 0.00006 0.00018 -0.00061 -0.00062 -0.00067 -0.00067 -0.00067 -0.00073 3.10279 3.08554 4.01652 3.60316 2.40678 2.62070 2.78413 2.82576 2.80442 2.79361 2.78439 2.61875 1.92913 2.66838 1.97068 2.94489 2.93581 2.10440 2.93328 2.08911 2.08940 2.91372 2.08850 2.08520 2.08742 2.11799 2.08786 2.08555 2.90933 2.09033 2.11982 2.08871 2.08691 2.08835 2.85457 2.67319 2.70935 2.68036 2.06951 2.69529 2.72725 2.64322 2.86440 2.06842 2.08207 2.09148 2.09415 2.07687 2.07486 2.07378 2.09143 2.08073 2.07919 2.11014 1.94188 1.87459 1.88986 1.87707 1.73090 2.14946 1.90576 2.00913 2.03137 2.12489 2.08515 2.07199 1.94220 1.66784 1.93943 1.83646 1.89668 1.94153 1.99049 1.92719 1.87238 1.82268 1.92286 1.96316 1.91653 1.96681 1.87215 1.78563 1.93324 1.97158 1.91384 1.96757 1.89066 1.79791 1.93895 1.95639 1.96661 1.92460 1.88028 1.98032 1.90664 1.88149 1.90795 1.89550 1.88982 1.96614 1.88236 1.93784 1.90641 1.90790 1.85979 1.92603 1.92421 1.94857 1.89561 1.87968 1.88818 2.12550 2.15270 2.00369 2.04653 2.18591 2.04542 2.15034 2.08731 2.04503 2.23743 1.95554 2.08998 2.04750 2.15855 2.07705 2.05917 2.10776 2.11623 2.14174 2.03557 2.10587 1.93662 1.94251 1.95544 1.88203 1.87259 1.87102 1.84654 1.86113 1.85246 1.96330 1.96719 1.96226 1.93282 1.92918 1.81892 1.91321 1.91964 1.94866 -1.90268 0.10867 0.45607 2.46743 2.41127 -1.86057 1.14210 -0.95162 -3.04716 -1.15434 3.03512 0.93958 -3.11961 1.06986 -1.02569 -0.19086 2.92744 -0.81734 1.30646 -2.88082 -0.18699 -2.32550 1.90015 -2.50954 1.63514 -0.42239 0.55650 2.66630 -1.51220 2.86744 -1.30595 0.79874 -2.87916 -0.77396 1.25754 1.14150 -3.03649 -1.00498 1.49860 -2.65107 -0.60118 -1.59062 0.54289 2.59279 -0.04633 3.04231 3.04327 -0.15128 -1.54282 1.58451 2.90457 -0.25129 -0.25572 1.80136 -2.39407 1.82112 -2.40498 -0.31722 -2.35237 -0.29529 1.79247 -2.98264 1.16776 -0.89081 1.25821 -0.87457 -2.93315 -0.88174 -3.01452 1.21009 0.58159 -1.45701 2.70162 -1.47982 2.76476 0.64020 2.71756 0.67896 -1.44560 -0.69336 -2.78418 1.39741 1.35913 -0.73169 -2.83328 -2.81614 1.37623 -0.72537 3.08241 0.98840 -1.11094 0.99106 -1.10295 3.08090 -1.03765 -3.13166 1.05219 2.22122 -0.80625 -0.86649 2.38923 -3.02367 0.08243 0.01317 3.11926 -0.18949 2.97697 3.06616 -0.05056 -3.10644 0.04873 0.06985 -3.05817 -3.09382 0.04674 0.02669 -3.11594 3.08431 -0.06268 -0.07177 3.06443 0.03560 -3.10492 -3.10057 0.04210 -3.09545 -0.99955 1.09512 0.04056 2.13646 -2.05205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.005808 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.037715e-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 1 1 1 1 2 3 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 23 23 23 24 24 24 25 25 25 4 5 8 24 16 19 25 9 12 14 13 16 37 20 43 10 13 26 11 27 28 12 29 30 31 32 33 34 15 35 36 38 39 40 17 18 19 20 41 22 21 22 23 42 44 45 46 47 48 49 50 51 52 1.6419 1.6328 2.125 1.9067 1.2736 1.3867 1.4733 1.4953 1.484 1.4784 1.4735 1.3858 1.0208 1.4121 1.0429 1.5583 1.5535 1.1136 1.5523 1.1055 1.1057 1.5418 1.1051 1.1035 1.1046 1.1207 1.1048 1.1036 1.5395 1.1061 1.1218 1.1053 1.1043 1.1051 1.5106 1.4146 1.4338 1.4183 1.0951 1.4263 1.4431 1.3987 1.5158 1.0946 1.1018 1.1068 1.1082 1.099 1.098 1.0974 1.1067 1.1011 1.1002 -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|-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 4 4 4 5 5 8 19 9 9 12 13 13 16 1 1 20 6 6 6 10 10 13 9 9 9 11 11 27 10 10 10 12 12 29 6 6 6 11 11 31 7 7 7 9 9 33 6 6 6 15 15 35 14 14 14 38 38 39 2 2 7 16 16 18 17 17 20 3 3 17 8 8 18 20 20 22 19 19 21 21 21 21 44 44 45 1 1 1 47 47 48 3 3 3 50 50 51 1 1 1 1 1 1 3 6 6 6 7 7 7 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 5 8 24 8 24 24 25 12 14 14 16 37 37 20 43 43 10 13 26 13 26 26 11 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 9 33 34 33 34 34 15 35 36 35 36 36 38 39 40 39 40 40 7 17 17 18 19 19 20 41 41 17 22 22 18 21 21 22 23 23 21 42 42 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 120.9025 111.2606 107.4074 108.2884 107.5476 99.1633 123.1513 109.1925 115.1086 116.3569 121.7612 119.4582 118.7173 111.278 95.5602 111.1101 105.2291 108.6677 111.2426 114.0453 110.423 107.2733 104.4275 110.1783 112.4837 109.8295 112.6893 107.2438 102.3193 110.7862 112.9511 109.6745 112.7185 108.3071 103.0131 111.0883 112.1002 112.6708 110.2789 107.7298 113.4646 109.2525 107.8035 109.3121 108.6037 108.2715 112.648 107.8539 111.0288 109.2328 109.3209 106.5495 110.3557 110.2476 111.6432 108.6117 107.6978 108.185 121.7808 123.3374 114.8084 117.258 125.2419 117.1948 123.2025 119.595 117.173 128.1937 112.0482 119.745 117.3143 123.6694 119.0112 117.9807 120.7679 121.2507 122.7137 116.6232 120.6632 110.9604 111.302 112.0273 107.8301 107.2947 107.2076 105.7955 106.6341 106.1369 112.4917 112.712 112.4304 110.742 110.5302 104.2188 109.6066 109.993 111.6592 -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 = -0.0001|-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 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 4 4 5 5 24 24 4 4 4 5 5 5 8 8 8 25 25 19 19 19 12 12 12 14 14 14 9 9 9 14 14 14 9 9 9 12 12 12 16 16 16 37 37 37 13 13 37 37 1 1 43 43 6 6 6 13 13 13 26 26 26 6 6 6 10 10 10 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 2 2 7 7 16 16 19 19 16 16 18 18 17 17 41 41 3 3 17 17 8 8 18 18 20 20 23 23 20 20 20 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 24 24 24 24 24 24 24 24 24 19 19 25 25 25 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 20 43 20 43 20 43 47 48 49 47 48 49 47 48 49 17 22 50 51 52 10 13 26 10 13 26 11 31 32 11 31 32 15 35 36 15 35 36 9 33 34 9 33 34 2 17 2 17 18 21 18 21 11 27 28 11 27 28 11 27 28 7 33 34 7 33 34 7 33 34 12 29 30 12 29 30 12 29 30 6 31 32 6 31 32 6 31 32 38 39 40 38 39 40 38 39 40 18 19 18 19 20 41 20 41 3 22 3 22 8 21 8 21 21 42 21 42 22 23 22 23 19 42 19 42 44 45 46 44 45 -109.084 6.1457 26.0692 141.2988 138.0906 -106.6798 65.4421 -54.521 -174.5872 -66.1357 173.9013 53.835 -178.7408 61.2962 -58.7701 -10.9085 167.7507 -46.7898 74.8766 -165.0266 -10.7247 -133.2529 108.8686 -143.7458 93.726 -24.1525 31.881 152.7525 -86.6595 164.2499 -74.8786 45.7095 -164.948 -44.3251 72.0622 65.4573 -173.9198 -57.5325 85.867 -151.8912 -34.4424 -91.2023 31.0395 148.4883 -2.6536 174.328 174.4367 -8.5817 -88.4037 90.7751 166.4187 -14.4025 -14.6293 103.257 -137.1455 104.3646 -137.7491 -18.1517 -134.7656 -16.8794 102.7181 -170.8736 66.9177 -51.0185 72.103 -50.1057 -168.0418 -50.5054 -172.714 69.3498 33.2998 -83.5402 154.7508 -84.8252 158.3348 36.6258 155.6815 38.8416 -82.8674 -39.7112 -159.4964 80.0941 77.9246 -41.8606 -162.2701 -161.3219 78.8929 -41.5166 176.6061 56.6267 -63.6543 56.7771 -63.2024 176.5167 -59.4547 -179.4341 60.2849 127.2188 -46.2358 -49.7099 136.8355 -173.2349 4.7293 0.757 178.7212 -10.8656 170.5658 175.676 -2.8926 -177.9978 2.7837 3.992 -175.2265 -177.2631 2.6848 1.5233 -178.5289 176.7289 -3.5772 -4.1054 175.5885 2.0395 -177.9064 -177.6529 2.4013 -177.3214 -57.2349 62.784 2.3623 122.4489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:15,23,25,24,14,11,10,12,22,18,13,21,9,17,20,19,16,7,8,6,2,4,5,3,1/E:(22,23)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:52SO1OO1O1NNNCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s9;s10;s6s11;s7s9;s6;s14;s2s7;s16;s17;s3s17;s8s18;s20;s19s21;s21;s1;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s22;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284676 0.0903464 0.0789125 -14.03749 -14.01708 -13.98117 -9.99084 -9.96221 -9.95375 -9.94010 -9.93858 -9.92664 -9.92147 -9.91688 -9.91660 -9.91364 -9.90747 -9.90661 -9.90581 -9.90214 -9.88881 -9.88704 -9.87414 -7.94042 -5.96035 -5.95786 -5.95541 -1.10095 -0.97825 -0.97756 -0.95582 -0.88266 -0.86523 -0.84628 -0.80012 -0.74653 -0.73190 -0.72402 -0.69573 -0.68767 -0.65750 -0.65108 -0.63836 -0.61389 -0.60193 -0.56654 -0.56123 -0.55011 -0.53727 -0.51737 -0.51187 -0.51020 -0.50538 -0.47289 -0.46586 -0.45448 -0.44568 -0.44319 -0.43599 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-0.06983 0.14475 0.18840 0.06151 -0.50257 -0.25800 -0.05149 -0.30227 0.03404 0.34283 -0.07768 -0.02869 -0.67934 -0.23852 0.24956 0.12905 0.37913 0.21491 0.03566 -0.18311 -0.33697 -0.09811 -0.54656 -0.21047 0.02765 -0.06809 -0.27387 -0.07884 -0.18281 0.16840 -0.01375 0.12176 -0.10661 -0.00625 0.22474 -0.21139 0.03376 -0.06071 0.02047 0.06534 0.21335 -0.19648 -0.11479 0.41498 0.26261 0.20240 -0.05378 -0.37095 -0.32181 0.34743 -0.09300 0.75545 0.33790 0.09185 0.70787 -0.83796 0.24922 -0.10854 0.66405 -0.13421 0.28097 -0.28081 0.51101 0.53704 0.00257 0.05271 -0.30435 -0.15160 -0.28987 -0.23456 0.69600 0.22399 -0.13253 0.03196 0.45753 0.19209 0.41752 -0.53689 -0.15996 0.62469 1.42134 0.59027 0.17396 0.48693 0.38629 -0.23275 0.77786 -0.18253 0.17814 0.06562 -0.08416 0.03022 0.04834 -0.17825 -0.03599 0.10757 -0.12965 0.23508 -0.00857 -0.09632 0.03737 -0.03679 0.07410 0.41840 0.04390 -0.00009 -0.00657 -0.02506 -0.02268 -0.04937 -0.00152 -0.05891 0.05114 -0.11557 -0.01675 -0.00757 -0.00909 -0.01676 -0.00372 0.00220 -0.00375 0.00755 -0.00274 -0.00170 0.01537 0.01724 -0.00105 0.02100 -0.00356 -0.00355 0.00200 0.04736 -0.01240 -0.00434 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1.3285 1.7734 -7.6964 8.0091 -163.8536 -142.1837 -164.7161 -0.6080 15.1764 3.6131 -6.9358 14.7341 -7.7983 -0.6080 15.1764 3.6131 217.7264 -31.9373 -9.1769 -37.0309 -77.5404 -82.0408 29.1181 -12.4889 -34.0655 21.0033 -14783.6704 -2848.8511 -1158.9383 482.9413 351.4536 -26.3952 30.6168 45.7530 -30.1435 -2714.7218 -2441.1327 -764.2502 -105.3184 30.6379 90.1750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:15,23,25,14,11,10,12,22,18,13,21,9,17,20,19,16,8,7,6,2,3;24,4,5,1/E:;(2,3)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1;2.1,3.1,4.3/rA:52S3O1OO1O1NNN2CCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s10;s6s11;s7s9;s6;s14;s2s7;s16;s17;s3s17;s8s18;s20;s19s21;s21;s1;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s22;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249651 0.0818808 0.0732531 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= 296 296 296 296 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 17168 LenP2D= 51106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.63D-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= 293 293 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1524.59153456333 -1524.01172447909 0.579810084248 -1524.57733635754 -0.565611878451 -1522.85613576927 1.721200588266 -1525.32237416700 -2.466238397729 -1525.34639861901 -0.024024452004 -1525.41657041464 -0.070171795634 -1525.41763998523 -0.001069570590 -1525.41839091115 -0.000750925921 -1525.41847221596 -0.000081304809 -1525.41848241914 -0.000010203179 -1525.41855910537 -0.000076686229 -1525.41855384284 0.000005262531 -1525.41856035848 -0.000006515646 -1525.41856030769 0.000000050797 -1525.41856041569 -0.000000108003 -1525.41856042679 -0.000000011103 -1525.41856042736 -0.000000000571 -1525.41856042744 -0.000000000080 -1525.41856042742 0.000000000021 -1525.41856043 20 1.521899046938e+03 -8.515260774420e+03 2.998578781054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758252. IVT= 315054 IEndB= 315054 NGot= 4160749568 MDV= 2968323309 LenX= 2968323309 LenY= 2968225524 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.22657340e-01 6.97714469e-01 -3.02801081e+00 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049319771 0.042637617 -0.102692268 0.040279808 -0.022236736 0.040122963 0.000036302 -0.021133915 0.024085663 -0.183173984 -0.015773207 0.000589308 0.095078275 -0.028826989 0.147581757 0.003784912 0.002813763 0.006647506 -0.018166950 -0.006936900 -0.000602884 0.021456925 -0.034423252 -0.031681537 -0.002041580 0.012398273 -0.005950987 -0.012258173 -0.003022980 -0.008648237 0.004290345 0.004477343 -0.016787846 0.003807032 0.009872878 -0.009516608 0.009760831 0.002882384 0.011943657 0.001564636 0.010194999 0.010871380 0.009918938 -0.000190297 0.006503262 -0.017538601 0.020697511 -0.026198471 0.030472511 0.028382354 0.004873618 -0.016394355 0.007381503 -0.006124384 -0.016452979 -0.012270402 -0.007558602 0.001322201 0.017194370 -0.004681322 -0.012808362 -0.018187877 -0.002697718 -0.000781996 -0.002632384 -0.001808810 -0.006494074 -0.002007699 0.001230504 0.011173678 0.037168101 -0.014848790 0.009114900 -0.006480416 -0.007215258 -0.002829089 -0.012606988 0.004208162 -0.005554539 -0.002545025 -0.001547810 -0.004720172 0.004469378 0.003174087 0.002604862 0.003514840 -0.002417729 0.002317814 -0.002384539 -0.005784609 0.005875550 0.000815454 0.004057361 0.004620795 -0.013704613 0.001142377 0.007288518 0.006352972 -0.001144017 0.000468338 -0.002882795 0.005800252 -0.005722649 0.000844788 0.004539288 -0.001538162 -0.014791164 -0.001392521 -0.003784760 -0.001486287 -0.003863038 0.003090216 -0.002307990 0.005990466 -0.000822478 0.005843869 -0.001201669 0.003772878 -0.001406707 -0.004812193 0.002100987 0.004152453 0.001981842 -0.001216662 -0.004622565 0.000188888 -0.003639653 0.004234084 0.004242901 0.000258671 -0.003889838 -0.000547568 -0.006947935 0.004676745 0.000623043 -0.005314780 0.002213925 -0.008125621 -0.002521838 0.003124763 0.004105714 -0.001275310 0.000550136 -0.004582866 0.004253059 0.000420051 -0.001489896 -0.003948022 -0.003621891 -0.009907166 0.006266134 0.005465264 -0.005233519 0.001648217 -0.002406363 0.004559945 0.183173984 0.025096502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1525.52449378153 -1525.52481733114 -0.000323549610 -1525.52480878180 0.000008549341 -1525.52481828335 -0.000009501552 -1525.52507284535 -0.000254561994 -1525.52506988466 0.000002960689 -1525.52507340996 -0.000003525302 -1525.52507326718 0.000000142785 -1525.52507355672 -0.000000289544 -1525.52507358192 -0.000000025198 -1525.52507358469 -0.000000002768 -1525.52507358525 -0.000000000567 -1525.52507358526 -0.000000000010 -1525.52507358526 0.000000000005 -1525.52507359 14 1.519001036504e+03 -8.343485783903e+03 2.915114920463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758252. IVT= 315054 IEndB= 315054 NGot= 4160749568 MDV= 2968323309 LenX= 2968323309 LenY= 2968225524 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 -88.267794 -18.809109 -18.762419 -18.760419 -18.738789 -14.034488 -14.033398 -13.984708 -10.010440 -9.991693 -9.951506 -9.949488 -9.945810 -9.938287 -9.935720 -9.931587 -9.929906 -9.928020 -9.918692 -9.916495 -9.916331 -9.905037 -9.903550 -9.901082 -9.880739 -7.860459 -5.880839 -5.878759 -5.876438 -0.984096 -0.954537 -0.951103 -0.868522 -0.854764 -0.846210 -0.841171 -0.781237 -0.728130 -0.719479 -0.708132 -0.693832 -0.685782 -0.653725 -0.648331 -0.633065 -0.615903 -0.580853 -0.564408 -0.559874 -0.553219 -0.534621 -0.521572 -0.504033 -0.501506 -0.477497 -0.459474 -0.444698 -0.443372 -0.438159 -0.428820 -0.421968 -0.419089 -0.416590 -0.414425 -0.400380 -0.399005 -0.395877 -0.391283 -0.384101 -0.378980 -0.377384 -0.373807 -0.371474 -0.368322 -0.356466 -0.351836 -0.345790 -0.343937 -0.341329 -0.335625 -0.330913 -0.312289 -0.310386 -0.304363 -0.300530 -0.294260 -0.291776 -0.287399 -0.283733 -0.263207 -0.245101 -0.239916 -0.236858 -0.236548 -0.230777 -0.225314 -0.211091 -0.192342 -0.160202 -0.125723 -0.066307 -0.044325 -0.032667 -0.013429 -0.006154 0.021888 0.033050 0.047011 0.055439 0.070279 0.073266 0.083287 0.086888 0.090651 0.096683 0.101774 0.102463 0.107202 0.110736 0.114675 0.123788 0.130099 0.130676 0.137865 0.143115 0.147817 0.150328 0.152621 0.154079 0.157321 0.158840 0.165286 0.167468 0.169218 0.173616 0.178368 0.179451 0.182955 0.191182 0.200164 0.202154 0.205065 0.207814 0.210777 0.212814 0.215574 0.224081 0.226157 0.231472 0.233998 0.237790 0.241945 0.243992 0.246379 0.260773 0.264679 0.271533 0.276268 0.281634 0.283494 0.290422 0.296618 0.300740 0.306372 0.308289 0.314481 0.318470 0.327804 0.333958 0.340422 0.345202 0.347236 0.360468 0.361917 0.368818 0.373512 0.378373 0.387366 0.394388 0.395589 0.408312 0.416082 0.418484 0.424122 0.427218 0.428737 0.440237 0.448836 0.451053 0.455424 0.457771 0.467590 0.472923 0.481795 0.490018 0.495954 0.513654 0.519617 0.520758 0.531497 0.534681 0.542275 0.550145 0.585934 0.588870 0.598151 0.603919 0.612967 0.625262 0.643301 0.650589 0.667403 0.682971 0.698550 0.708771 0.725355 0.743627 0.753357 0.763108 0.776675 0.786025 0.802638 0.808314 0.815299 0.822200 0.826804 0.827268 0.830995 0.849456 0.861768 0.871953 0.876857 0.881227 0.893733 0.898678 0.915199 0.932642 0.950017 0.951694 0.966258 0.967423 0.977952 0.997001 1.005611 1.014811 1.028567 1.030388 1.040275 1.057787 1.060066 1.064080 1.070378 1.075654 1.082333 1.089583 1.098991 1.106773 1.111081 1.120813 1.126854 1.132667 1.149794 1.170166 1.174166 1.181104 1.189280 1.205633 1.224997 1.235830 1.251625 1.295181 1.302835 1.336548 1.371276 1.375482 1.389453 1.417181 1.457836 1.519853 1.543881 1.582955 1.744687 1.777888 5.075660 5.085843 5.120662 7.270048 22.293191 22.469931 22.497318 22.510281 22.528843 22.545006 22.560756 22.565550 22.608030 22.614923 22.630254 22.637082 22.659970 22.671895 22.676083 22.702090 22.782400 31.483552 31.507660 31.554756 41.402833 41.429077 41.541627 41.579380 191.490570 121.097850 29.116115 29.119441 29.119848 29.117219 22.045516 22.047847 22.048792 15.956292 15.956162 15.954771 15.957839 15.954306 15.955267 15.953185 15.957693 15.959062 15.953214 15.958597 15.959109 15.952931 15.955576 15.957519 15.957644 15.957002 18.404599 17.466604 17.472527 17.476519 2.550107 2.602991 2.451436 2.862639 1.923078 1.792895 1.866836 1.673206 1.563370 1.452615 1.828314 1.646221 1.558135 1.488263 1.526678 1.685097 1.570005 2.489039 1.634484 1.512180 1.494747 1.628361 1.411706 1.422942 1.369659 1.540864 1.470475 1.356746 1.142436 1.219234 1.246737 1.466043 1.793740 1.243520 1.482742 1.143791 1.250366 1.246913 1.277987 1.242678 1.337762 1.309238 1.338866 2.109383 1.363155 1.454393 1.329883 1.409885 1.231030 1.373484 1.507861 1.505405 1.238199 1.527177 1.302534 1.596256 1.163325 1.351977 1.328926 1.894484 1.942661 1.716726 1.986308 2.250281 1.665042 2.303410 1.993661 2.289517 2.072330 1.689036 2.650995 1.755837 2.624323 2.200736 2.236014 2.277652 2.781992 1.989381 1.319526 1.267558 1.101015 1.264051 1.200526 1.599834 1.261275 1.329230 1.341014 1.277217 1.128399 1.239337 1.287668 1.286554 1.314433 1.234023 1.282000 1.325050 1.208195 1.181187 1.120450 1.252229 1.322781 1.502034 1.339314 1.236590 1.273037 1.196895 1.341208 1.322743 1.405980 1.491806 1.373056 1.516077 1.554627 1.338833 1.423267 1.349014 1.270583 1.328328 1.462440 1.923401 1.432392 1.399418 1.425702 1.624092 1.590495 1.442533 1.461774 1.628648 1.503807 1.446916 1.489633 1.574292 1.480003 1.819837 1.547847 1.625104 1.779021 1.556613 1.559881 1.772770 1.454280 1.787294 1.868032 2.203350 2.029899 2.285951 1.825416 2.227701 1.970397 2.073848 2.182519 2.290726 2.119287 2.390249 2.382428 2.281045 2.255156 2.256059 2.156923 2.135043 2.148388 2.033501 1.978474 2.182992 1.888049 2.326396 2.077991 2.439429 2.195232 2.253991 1.917174 2.087389 1.894005 2.119443 2.335638 2.696677 2.204072 3.004491 2.699908 2.646525 2.573481 2.353952 2.294986 2.421126 2.337459 2.254787 2.406160 2.517834 2.503398 2.546054 2.677999 2.698667 2.512366 2.566188 2.637014 2.655798 2.736714 2.600305 2.648681 2.536172 2.780254 2.853535 2.630265 2.923447 2.958859 2.761089 2.844463 2.936711 2.947206 3.002436 2.809446 2.811587 2.882808 2.966670 2.969204 2.830418 2.807669 2.854892 2.672360 2.773882 2.654570 2.790283 2.575026 2.723860 2.748678 2.597973 2.687455 2.579263 2.823225 2.684574 2.762940 2.832398 2.861419 2.724237 2.827275 2.725342 2.838896 2.726590 2.749763 2.886232 2.866443 3.005947 2.758937 3.417245 3.850657 3.556541 3.439916 2.930971 3.618124 3.622239 4.347333 3.873931 5.203761 5.356155 13.874848 13.873177 13.818908 29.672152 57.411256 57.410839 57.401531 57.394986 57.403706 57.408423 57.408491 57.406942 57.410476 57.396060 57.390836 57.387823 57.387478 57.388692 57.375846 57.396742 57.384291 80.073395 80.067244 80.072644 105.858912 105.856266 105.841577 105.843197 495.211501 1.519001036504D+03 PT25083.100S 2017-05-16T23:58:27.000+02:00 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74092 1.22756 0.97479 1.00705 1.16359 0.37275 1.80023 1.79973 1.79891 0.20765 0.20870 0.20857 0.75078 0.74613 0.73148 0.24831 0.47806 0.36949 1.13245 0.85921 0.97096 0.84875 1.24227 1.12626 1.03767 0.37514 0.31841 0.29680 1.13216 0.85958 0.93190 0.89025 1.19179 1.15019 1.14608 0.29604 0.28705 0.35599 1.13255 0.85906 0.95726 1.01506 0.94678 1.23702 1.22374 0.25546 0.47749 0.45905 1.13256 0.85901 0.96161 1.02112 1.16241 1.23429 1.00549 0.39637 0.46590 0.30097 1.15943 0.83075 0.83637 0.77071 0.89943 1.20089 0.91784 0.06414 0.37245 0.05216 1.15911 0.83116 0.82158 0.69833 1.00318 1.04049 1.08897 0.19286 0.20432 0.31612 1.15925 0.83093 0.81318 0.86667 1.07645 1.05171 0.96623 0.37857 0.31596 0.29949 1.17434 0.81400 0.73737 0.51826 0.81182 0.91954 0.88107 -0.04635 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-0.14375 0.18224 0.55476 -0.39800 0.25677 0.13761 -0.13782 -0.66504 -0.38911 0.30911 0.42906 0.28782 0.04537 -0.12211 -0.09440 0.11192 0.05282 -0.33746 0.00430 -0.61220 -0.00408 0.23204 0.35236 -0.36451 -0.12405 0.29731 0.06606 -0.68181 -0.01945 -0.44501 -0.90453 -0.81993 -0.58760 0.10832 0.19841 -0.31523 -0.17162 0.41854 0.35114 -0.24637 0.47122 -0.23242 0.50642 -0.77783 -0.04145 0.52537 -0.28083 -0.61097 0.01181 0.52989 -0.17633 0.94671 -0.31312 -0.01964 0.73254 0.58347 0.94067 0.39585 -0.78358 -0.68843 0.45305 0.16493 0.48898 0.28488 1.17240 -0.10289 -0.34767 -0.65549 -0.71783 0.08411 0.58418 0.32001 0.13517 -0.04137 0.26442 -0.08958 0.01069 0.26713 -0.46540 0.00448 -0.00450 0.02478 -0.02023 -0.08079 0.01707 -0.08312 0.00315 -0.08031 0.03105 0.01203 0.00332 0.00632 0.00460 0.01169 0.00424 -0.00446 0.04292 -0.01836 -0.02321 0.03651 0.02491 -0.00271 -0.00478 0.00377 0.00001 -0.00021 0.04680 -0.00397 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74113 1.22724 0.97893 1.00494 1.16424 0.58615 1.79508 1.79730 1.79716 0.20878 0.21020 0.21000 0.68107 0.69204 0.68927 0.27847 0.52831 0.46986 1.13251 0.85918 0.96955 0.87615 1.22494 1.11420 1.03926 0.39426 0.39040 0.27298 1.13230 0.85939 0.94431 0.89342 1.03516 1.11902 1.28101 0.20180 0.32152 0.46283 1.13288 0.85893 0.97873 1.01869 0.81884 1.22724 1.20371 0.29226 0.51951 0.50516 1.13289 0.85890 0.98174 1.02054 1.06843 1.21219 0.96804 0.41886 0.50383 0.36685 1.15938 0.83091 0.82660 0.76113 0.89886 1.19523 0.92272 0.07432 0.37944 0.07768 1.15918 0.83114 0.82463 0.71101 1.00677 1.08403 1.01615 0.21879 0.29741 0.20102 1.15995 0.83018 0.88080 0.90553 0.97071 1.05490 0.83579 0.20891 0.31366 0.32795 1.17442 0.81407 0.73521 0.55640 0.81273 0.90044 0.86069 -0.03238 0.16039 0.01621 1.17430 0.81421 0.72401 0.64381 0.88729 0.90488 0.86528 0.16492 0.18314 0.11294 1.17430 0.81423 0.72543 0.62887 0.85686 0.90778 0.89314 0.11454 0.18140 0.17266 1.17436 0.81424 0.73371 0.61771 0.87007 0.93410 0.81875 0.11375 0.22872 0.05962 1.17436 0.81414 0.73796 0.62587 0.76996 0.89650 0.96125 0.04480 0.17878 0.25882 1.17434 0.81426 0.73435 0.61374 0.91836 0.88502 0.82322 0.13170 0.15582 0.07844 1.17425 0.81434 0.72572 0.68590 0.89435 0.90788 0.90552 0.18205 0.20392 0.20186 1.17450 0.81393 0.78490 0.27805 0.88133 0.79493 0.82027 0.10572 0.11788 0.07660 1.17427 0.81391 0.74356 0.45674 0.89839 0.89776 0.83313 -0.03832 -0.20560 0.24568 1.17441 0.81385 0.75578 0.57489 0.91117 0.94181 0.74849 0.12734 0.18164 0.22359 1.17449 0.81379 0.77505 0.36786 0.90364 0.82414 0.78577 -0.02388 0.02273 0.17980 1.17434 0.81394 0.75440 0.39636 0.89438 0.85817 0.83283 -0.01002 -0.01275 0.20347 1.17444 0.81390 0.75925 0.38997 0.90509 0.91235 0.74787 -0.08598 -0.25788 0.18702 1.17433 0.81398 0.74840 0.57455 0.89489 0.94723 0.79308 0.18538 0.17574 0.25372 1.17417 0.81431 0.72026 0.74579 0.87150 0.94226 0.92639 0.14361 0.28926 0.21609 1.17432 0.81425 0.73768 0.78672 0.96636 0.75827 0.95976 0.21332 0.12254 0.21124 1.17436 0.81428 0.75079 0.69897 0.66633 0.97738 0.98870 0.05364 0.20089 0.20439 0.51738 0.24522 0.51522 0.26904 0.51541 0.27825 0.51393 0.26682 0.51417 0.26069 0.51753 0.25241 0.51193 0.31186 0.51363 0.24912 0.50942 0.23300 0.51633 0.25371 0.51176 0.30827 0.49587 0.19231 0.50964 0.27756 0.50883 0.26573 0.51290 0.26835 0.51221 0.22045 0.51094 0.22603 0.49750 0.21796 0.51042 0.24683 0.50258 0.22449 0.50700 0.26395 0.50120 0.21315 0.50222 0.22860 0.50189 0.22520 0.51264 0.27368 0.50445 0.20606 0.51352 0.25449 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 S O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.939835 -0.273419 -0.250754 -0.555957 -0.532278 -0.126274 -0.350129 -0.488379 0.001813 -0.474797 -0.469200 -0.365018 -0.462427 -0.329259 -0.695807 0.151889 0.180487 -0.452965 0.176623 0.094875 0.453979 -0.561302 -0.843625 -0.744465 -0.529724 0.237396 0.215738 0.206339 0.219253 0.225143 0.230064 0.176204 0.237248 0.257583 0.229968 0.179969 0.311817 0.212805 0.225446 0.218753 0.267341 0.263027 0.284534 0.242750 0.272936 0.229048 0.285654 0.269184 0.272918 0.213683 0.289488 0.231990 0.00000 1.60395642e+00 1.98647502e-01 -2.64020850e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0769 0.5049 -6.7107 7.8683 -165.3954 -140.3054 -166.4120 -2.2933 12.6937 -1.4864 -8.0245 17.0656 -9.0411 -2.2933 12.6937 -1.4864 282.9631 -6.8091 15.3870 -26.5861 -67.9192 -94.2008 60.0399 -18.9320 9.1168 9.9457 -16248.1556 -2781.9074 -1377.1540 702.0889 757.4125 21.4511 -103.1070 325.8943 -159.6628 -2809.2273 -2775.6208 -766.8991 -134.7702 76.3315 144.8165 0 -1525.5250736 6.645E-9 3.569E-5 -5.9660069,12.6878259,-6.721819,-1.7049823,9.437449,-1.105087 C01 [X(C17H27N3O4S1)] 1.6039564 0.1986475 -2.6402085 @ 0.000033070 0.000088208 0.000106807 -0.000010964 0.000007225 -0.000048690 0.000063103 -0.000065433 0.000026387 -0.000031038 -0.000022051 -0.000010284 -0.000012629 0.000010606 -0.000030508 0.000096431 -0.000075394 0.000049545 -0.000003183 0.000113212 -0.000019710 0.000035455 -0.000119788 -0.000058372 -0.000071582 -0.000022515 -0.000000140 -0.000021040 0.000023139 -0.000007167 0.000022814 -0.000053458 -0.000161405 -0.000014961 0.000097977 0.000021964 -0.000024789 -0.000005553 0.000047663 -0.000057014 0.000002290 -0.000025615 0.000019670 0.000003629 0.000010167 0.000062139 -0.000040671 0.000064652 -0.000006907 -0.000036093 0.000008397 0.000009555 0.000004175 -0.000002030 -0.000041483 0.000112381 -0.000026475 -0.000045655 0.000062810 -0.000020785 0.000009664 -0.000031656 0.000014714 0.000032042 -0.000031046 0.000011027 0.000006433 0.000005756 -0.000004136 -0.000014244 -0.000025466 0.000024559 -0.000039084 0.000044132 -0.000015478 0.000017852 -0.000013828 0.000000821 0.000045915 -0.000013554 0.000007335 0.000017537 0.000021718 0.000028778 -0.000038663 0.000012082 0.000053503 -0.000008160 0.000005266 0.000007960 0.000006655 -0.000014573 -0.000007070 -0.000002904 -0.000037551 0.000000644 -0.000015380 -0.000005887 -0.000006391 -0.000005391 -0.000023042 -0.000001678 -0.000013083 0.000019250 0.000013380 0.000008443 0.000009042 -0.000005211 0.000004362 -0.000044325 -0.000021986 -0.000002008 -0.000005373 -0.000002732 0.000003176 0.000003485 0.000006688 0.000003060 0.000001440 -0.000002451 0.000001778 0.000000799 0.000002865 -0.000012733 0.000010806 -0.000009686 0.000010051 0.000041468 -0.000013138 -0.000002491 -0.000003994 -0.000007197 -0.000003132 0.000008744 0.000000354 -0.000020612 0.000000212 0.000000989 -0.000001179 0.000009567 0.000000871 -0.000002450 0.000007669 -0.000000855 0.000005256 0.000004567 -0.000000802 -0.000004136 -0.000016402 -0.000013501 0.000004857 -0.000015261 0.000011521 0.000007577 -0.000008742 0.000001901 342.26459999999975 AuxInfo=1/0/N:15,23,25,14,11,10,12,22,18,13,21,9,17,20,19,16,8,7,6,2,3;24,4,5,1/E:;(2,3)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1;2.1,3.1,4.3/rA:52S3O1OO1O1NNN2CCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s10;s6s11;s7s9;s6;s14;s2s7;s16;s17;s3s17;s8s18;s20;s19s21;s21;s1;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s22;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000050115 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H27N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.26459999999975 0 1 AuxInfo=1/0/N:15,23,25,14,11,10,12,22,18,13,21,9,17,20,19,16,8,7,6,2,3;24,4,5,1/E:;(2,3)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1;2.1,3.1,4.3/rA:52S3O1OO1O1NNN2CCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s10;s6s11;s7s9;s6;s14;s2s7;s16;s17;s3s17;s8s18;s20;s19s21;s21;s1;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s22;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8799.inp" -scrdir="/scratch/" chk=000050115-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050115 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000587 0.000097 0.093269 0.023970 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.245073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2383.8447555520 312 720 312 99 99 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 52 52 52 1.00e+00 60 F C17H27N3O4S 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 0 342.26459999999975 AuxInfo=1/0/N:15,23,25,14,11,10,12,22,18,13,21,9,17,20,19,16,8,7,6,2,3;24,4,5,1/E:;(2,3)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1;2.1,3.1,4.3/rA:52S3O1OO1O1NNN2CCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s6;s9;s10;s6s11;s7s9;s6;s14;s2s7;s16;s17;s3s17;s8s18;s20;s19s21;s21;s1;s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s22;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249651 0.0818808 0.0732531 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= 21736 NPrTT= 108485 LenC2= 17168 LenP2D= 51106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.63D-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= 293 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1524.68765099298 -1524.74162364514 -0.053972652164 -1522.63644334185 2.105180303292 -1524.58180366902 -1.945360327172 -1522.47614292931 2.105660739713 -1525.18823061874 -2.712087689432 -1523.81661443165 1.371616187094 -1525.15010520629 -1.333490774645 -1525.42518738505 -0.275082178757 -1525.47673634893 -0.051548963881 -1525.51712937081 -0.040393021878 -1525.52384144266 -0.006712071851 -1525.52469979544 -0.000858352778 -1525.52489797436 -0.000198178927 -1525.52493372512 -0.000035750757 -1525.52494466551 -0.000010940388 -1525.52495354089 -0.000008875380 -1525.52509233225 -0.000138791358 -1525.52509182523 0.000000507021 -1525.52509249424 -0.000000669017 -1525.52509265160 -0.000000157360 -1525.52509291001 -0.000000258404 -1525.52509292397 -0.000000013966 -1525.52509292602 -0.000000002049 -1525.52509292643 -0.000000000406 -1525.52509292649 -0.000000000063 -1525.52509293 26 1.519000962061e+03 -8.343485718070e+03 2.915114907531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758772. IVT= 315574 IEndB= 315574 NGot= 4160749568 MDV= 2968322789 LenX= 2968322789 LenY= 2968225004 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= 48828 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458536. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.42D+03 3.00D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 9.37D+02 5.26D+00. 156 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 3.51D+00 2.70D-01. 156 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.39D-03 4.27D-03. 94 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.70D-07 8.00D-05. 7 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.18D-11 6.26D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 4.81D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.21D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.718 53.142 293.764 -10.789 -2.652 193.703 754.889 213.741 647.837 -12.220 4.750 423.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4826S 2017-05-17T00:08:49.000+02:00 -88.26780 -18.80911 -18.76241 -18.76043 -18.73877 -14.03451 -14.03339 -13.98468 -10.01045 -9.99170 -9.95151 -9.94948 -9.94581 -9.93829 -9.93573 -9.93159 -9.92991 -9.92803 -9.91868 -9.91649 -9.91634 -9.90504 -9.90355 -9.90109 -9.88074 -7.86046 -5.88084 -5.87876 -5.87644 -0.98410 -0.95454 -0.95110 -0.86852 -0.85476 -0.84621 -0.84116 -0.78124 -0.72813 -0.71948 -0.70813 -0.69383 -0.68578 -0.65372 -0.64833 -0.63307 -0.61590 -0.58085 -0.56441 -0.55987 -0.55322 -0.53462 -0.52157 -0.50404 -0.50151 -0.47750 -0.45948 -0.44470 -0.44337 -0.43816 -0.42882 -0.42197 -0.41909 -0.41659 -0.41443 -0.40038 -0.39900 -0.39588 -0.39128 -0.38410 -0.37898 -0.37739 -0.37381 -0.37147 -0.36832 -0.35646 -0.35184 -0.34579 -0.34393 -0.34133 -0.33563 -0.33092 -0.31229 -0.31038 -0.30436 -0.30054 -0.29426 -0.29178 -0.28740 -0.28373 -0.26321 -0.24510 -0.23992 -0.23686 -0.23655 -0.23078 -0.22532 -0.21108 -0.19234 -0.16018 -0.12572 -0.06631 -0.04433 -0.03267 -0.01342 -0.00616 0.02189 0.03305 0.04701 0.05545 0.07028 0.07325 0.08328 0.08689 0.09066 0.09668 0.10177 0.10247 0.10721 0.11073 0.11467 0.12378 0.13010 0.13068 0.13788 0.14311 0.14782 0.15033 0.15262 0.15409 0.15731 0.15884 0.16529 0.16746 0.16923 0.17361 0.17837 0.17944 0.18295 0.19119 0.20017 0.20215 0.20507 0.20781 0.21078 0.21284 0.21557 0.22408 0.22617 0.23147 0.23400 0.23779 0.24196 0.24399 0.24639 0.26078 0.26470 0.27153 0.27627 0.28164 0.28350 0.29040 0.29660 0.30075 0.30637 0.30828 0.31449 0.31847 0.32783 0.33399 0.34044 0.34519 0.34724 0.36046 0.36192 0.36882 0.37344 0.37835 0.38740 0.39440 0.39561 0.40833 0.41605 0.41852 0.42410 0.42723 0.42874 0.44022 0.44883 0.45106 0.45540 0.45775 0.46758 0.47293 0.48179 0.49002 0.49597 0.51365 0.51960 0.52075 0.53150 0.53468 0.54229 0.55014 0.58593 0.58887 0.59813 0.60392 0.61296 0.62526 0.64330 0.65058 0.66738 0.68297 0.69855 0.70879 0.72533 0.74362 0.75336 0.76311 0.77667 0.78601 0.80265 0.80831 0.81531 0.82220 0.82678 0.82728 0.83099 0.84945 0.86178 0.87197 0.87684 0.88124 0.89374 0.89867 0.91520 0.93264 0.95001 0.95169 0.96625 0.96742 0.97797 0.99700 1.00561 1.01482 1.02854 1.03038 1.04027 1.05777 1.06007 1.06407 1.07039 1.07567 1.08233 1.08958 1.09899 1.10678 1.11105 1.12081 1.12684 1.13269 1.14978 1.17017 1.17416 1.18110 1.18928 1.20565 1.22500 1.23584 1.25162 1.29519 1.30285 1.33655 1.37128 1.37548 1.38945 1.41717 1.45783 1.51983 1.54390 1.58299 1.74468 1.77787 5.07568 5.08584 5.12064 7.27005 22.29318 22.46993 22.49732 22.51028 22.52884 22.54500 22.56076 22.56555 22.60802 22.61492 22.63025 22.63708 22.65997 22.67189 22.67608 22.70208 22.78239 31.48353 31.50766 31.55479 41.40283 41.42908 41.54162 41.57939 191.49057 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 S O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.939770 -0.273441 -0.250715 -0.555938 -0.532297 -0.126131 -0.350158 -0.488361 0.001690 -0.475101 -0.469177 -0.364872 -0.462456 -0.329168 -0.695969 0.151957 0.180354 -0.452832 0.176519 0.094905 0.453982 -0.561335 -0.843630 -0.744385 -0.529660 0.237473 0.215856 0.206389 0.219253 0.225149 0.230017 0.176197 0.237229 0.257608 0.229940 0.179959 0.311846 0.212823 0.225473 0.218791 0.267341 0.263015 0.284517 0.242752 0.272946 0.229066 0.285630 0.269169 0.272902 0.213661 0.289471 0.231976 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 S O O O O N N N C C C C C C C C C C C C C C C C C 0.939770 -0.273441 -0.250715 -0.555938 -0.532297 -0.126131 -0.038312 -0.203844 0.239164 -0.052856 -0.024775 0.041342 0.032381 0.080731 -0.038882 0.151957 0.180354 -0.185491 0.176519 0.094905 0.453982 -0.298320 -0.098866 0.083315 0.205448 0.00000 1.70427580e+00 4.06176138e-02 2.58379219e+00 3.78718402e+02 5.31418434e+01 2.93764156e+02 -1.07890026e+01 -2.65178440e+00 1.93702651e+02 0.0008 0.0014 0.0017 4.1512 4.4241 6.2839 12.9110 18.0996 22.3899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5846 17.9842 22.3707 25.1642 38.7012 41.9266 56.6433 63.7945 75.2124 76.7590 104.4736 106.8308 128.7617 137.3156 161.4744 163.7270 165.3781 173.9311 197.8841 208.4221 219.4172 228.5452 240.1378 243.0849 254.6149 266.7661 278.4958 284.8389 304.3889 322.2503 336.5821 345.5090 361.7727 378.1357 396.5324 409.7929 444.2618 464.8696 471.9729 512.2394 555.7611 567.5604 575.4071 584.0385 601.8886 613.2990 659.1996 690.5706 724.5523 755.7381 758.0800 793.9136 796.4783 798.7072 814.9253 822.2230 876.2862 877.1832 889.0552 897.1257 918.2373 926.0646 929.6467 942.0223 959.1002 969.8502 970.4999 1002.8424 1008.5029 1014.6401 1022.9059 1048.1631 1071.9113 1090.0544 1096.8225 1105.0625 1116.9857 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