Gaussian 09 GINC-KIMIK2029 CBGUSER 000296258 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.12846099999985 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31596.inp" -scrdir="/scratch/" chk=000296258.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296258 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 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 16 17 6 35 10 11 12 10 13 14 20 11 13 15 21 12 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 18 36 37 19 38 39 40 41 42 43 44 45 1.6575 1.6481 1.4783 1.7391 1.4532 1.4503 1.5007 1.0382 1.553 1.549 1.557 1.5424 1.5445 1.5441 1.1132 1.5427 1.5444 1.5435 1.113 1.5429 1.5436 1.5434 1.113 1.1078 1.1035 1.105 1.1111 1.1031 1.1048 1.1037 1.1035 1.1036 1.1036 1.1038 1.1036 1.5184 1.1063 1.1095 1.5186 1.1103 1.1057 1.0944 1.105 1.1041 1.0953 1.101 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 10 10 11 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 23 6 6 6 8 8 25 6 6 6 9 9 27 7 7 7 8 8 29 7 7 7 9 9 31 8 8 8 9 9 33 2 2 2 18 18 36 3 3 3 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 1 1 1 1 1 2 3 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 19 19 3 4 5 4 5 5 16 17 6 35 35 10 11 12 11 12 12 13 14 20 14 20 20 13 15 21 15 21 21 14 15 22 15 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.099 114.9116 102.625 111.4132 101.8578 119.2393 116.1166 118.9873 120.5983 114.9084 111.7492 112.3893 110.017 106.5609 109.8212 108.9013 109.0477 109.581 109.6864 109.1564 109.4552 109.4676 109.4803 109.4573 109.7845 109.1425 109.5307 109.5049 109.4066 109.5122 109.4616 109.1965 109.6172 109.5265 109.5125 109.3071 111.4815 110.6916 109.8183 110.355 105.1318 109.3771 109.9863 111.6684 110.9365 109.4706 105.3583 109.6046 110.7345 109.8419 109.9178 110.2346 106.4671 109.5415 110.1598 110.2356 110.336 110.2722 106.2546 109.4198 110.2651 110.2647 110.3621 110.2719 106.2213 109.3703 110.2486 110.2997 110.3088 110.2865 106.294 111.3864 110.3053 100.5188 112.4727 111.9966 109.5412 110.5789 100.7967 111.2541 111.7426 112.4182 109.4832 111.656 110.921 111.7824 107.9276 107.399 106.927 111.3705 111.8832 110.9636 107.6126 107.748 107.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 35 35 35 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 13 13 13 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 13 13 13 20 20 20 13 13 13 15 15 15 21 21 21 11 11 11 15 15 15 21 21 21 11 11 11 13 13 13 21 21 21 14 14 14 15 15 15 22 22 22 12 12 12 15 15 15 22 22 22 12 12 12 14 14 14 22 22 22 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 5 5 5 5 5 5 16 16 16 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 6 35 6 35 6 35 18 36 37 19 38 39 10 11 12 10 11 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 6 23 24 6 23 24 6 23 24 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 6 25 26 6 25 26 6 25 26 7 29 30 7 29 30 7 29 30 9 33 34 9 33 34 9 33 34 6 27 28 6 27 28 6 27 28 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -107.9705 14.866 145.8567 -44.0773 -169.1375 62.6591 -72.9104 148.5649 178.4393 39.9146 55.4107 -83.114 -73.3685 52.2663 167.8258 83.2782 -158.4005 -42.3924 -57.9392 64.7708 -177.1493 81.7654 -155.5247 -37.4447 -177.8358 60.568 -56.08 59.344 -62.2522 -178.9003 -60.0028 178.401 61.7529 176.2855 54.2138 -62.3862 -59.5045 178.4238 61.8238 59.7527 -62.3191 -178.9191 -178.5868 59.9795 -57.3319 59.9568 -61.477 -178.7884 -59.8708 178.6955 61.3841 -59.653 62.9427 178.3885 60.5276 -176.8768 -61.4309 -179.523 -56.9273 58.5186 60.4414 -61.1017 -178.0462 -59.8801 178.5768 61.6323 -179.8792 58.5776 -58.3668 -60.3621 61.2019 178.1862 59.895 -178.541 -61.5567 179.8863 -58.5497 58.4347 59.9275 -178.573 -62.7214 -60.3297 61.1698 177.0213 179.7599 -58.7405 57.111 -60.4854 60.9516 178.0242 59.9267 -178.6362 -61.5637 179.9047 -58.6582 58.4143 60.3059 -61.1493 -178.234 -59.9068 178.638 61.5534 -179.9449 58.5999 -58.4847 -60.0953 61.8286 178.8869 60.1028 -177.9732 -60.9149 179.9799 -58.0961 58.9621 60.024 -61.4815 -178.5287 -60.0791 178.4154 61.3682 179.7465 58.241 -58.8062 -60.0845 61.3343 178.4474 60.0494 -178.5318 -61.4187 -179.7676 -58.3488 58.7643 -157.1807 -36.7592 82.4786 78.3957 -161.1829 -41.9451 -45.4867 74.9347 -165.8274 163.9822 -75.5324 43.9516 52.5652 173.0506 -67.4654 -71.005 49.4805 168.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14535 NPrTT= 71352 LenC2= 13363 LenP2D= 42326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.25D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00158 0.00300 0.00408 0.00513 0.00575 0.00925 0.00935 0.00991 0.01066 0.01081 0.01099 0.01149 0.01246 0.01916 0.02721 0.02798 0.03903 0.04082 0.04168 0.04556 0.04579 0.04606 0.04654 0.04656 0.04703 0.04819 0.04875 0.05088 0.05136 0.05234 0.05342 0.05352 0.05532 0.05551 0.05628 0.05671 0.05791 0.05923 0.06080 0.06146 0.06388 0.06709 0.07226 0.07245 0.07704 0.07729 0.07753 0.07764 0.07778 0.07846 0.07861 0.07939 0.08567 0.08713 0.08809 0.09023 0.09375 0.10036 0.10284 0.11827 0.11980 0.12861 0.12890 0.14089 0.14600 0.15044 0.15200 0.15464 0.15892 0.15963 0.16039 0.16155 0.16423 0.17418 0.17983 0.19935 0.22507 0.22810 0.23490 0.24677 0.24760 0.24889 0.25238 0.25673 0.25881 0.25936 0.26215 0.27111 0.27882 0.28268 0.28358 0.28743 0.29965 0.30833 0.31546 0.32204 0.32223 0.32291 0.32312 0.32552 0.32705 0.32711 0.32908 0.33156 0.33182 0.33196 0.33235 0.33251 0.33276 0.33288 0.33296 0.33300 0.33319 0.33327 0.33364 0.33451 0.33584 0.33772 0.33923 0.34188 0.34340 0.36576 0.39277 0.40465 0.41866 0.42681 0.49847 0.65784 RFO step: Lambda=-1.10767497D-08. 1 2 0.00035082 0.00000017 0.00000012 0.00000008 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 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 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 3.31145 3.27579 3.02087 3.22130 2.81683 2.81045 2.81077 1.93165 2.94502 2.94059 2.93714 2.93481 2.93531 2.93460 2.09325 2.93501 2.93494 2.93402 2.09356 2.93504 2.93494 2.93517 2.09344 2.09059 2.09425 2.09351 2.09495 2.09767 2.09419 2.09368 2.09483 2.09516 2.09445 2.09539 2.09449 2.89100 2.09118 2.09005 2.89727 2.08422 2.09177 2.09144 2.08554 2.08528 2.09116 2.08670 2.08512 1.75313 1.93513 1.91426 2.10752 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1.31843 -2.87001 -0.85335 -1.22038 0.90837 2.98168 1.76426 -2.39017 -0.31686 -3.09898 1.05896 -0.98398 1.03668 -1.08857 -3.13150 -1.03901 3.11892 1.07599 3.09426 0.97362 -1.08457 -1.03594 3.12661 1.06842 1.04110 -1.07953 -3.13773 -3.14013 1.03612 -1.02210 1.03429 -1.07264 -3.13086 -1.04355 3.13270 1.07448 -1.04570 1.06034 3.13837 1.04925 -3.12789 -1.04986 -3.13922 -1.03318 1.04486 1.04869 -1.06240 -3.12283 -1.04336 3.12873 1.06830 3.13744 1.02635 -1.03408 -1.04780 1.06497 3.12416 1.04447 -3.12595 -1.06676 -3.13703 -1.02427 1.03492 1.04691 -3.13293 -1.05299 -1.04783 1.05551 3.13545 -3.14125 -1.03791 1.04203 -1.04992 1.06020 3.11989 1.04362 -3.12945 -1.06976 -3.13854 -1.02842 1.03127 1.04774 -1.06750 -3.12553 -1.04644 3.12151 1.06348 3.13524 1.02000 -1.03803 -1.04341 1.05955 3.13048 1.05037 -3.12986 -1.05893 -3.14056 -1.03760 1.03333 1.04558 -1.06612 -3.12256 -1.04578 3.12571 1.06926 3.13365 1.02196 -1.03449 -1.04747 1.06752 3.12442 1.04756 -3.12065 -1.06374 -3.13123 -1.01625 1.04066 -3.06210 -0.97207 1.12873 1.11060 -3.08256 -0.98176 -1.02515 1.06488 -3.11751 3.06645 -1.11802 0.97806 1.05917 -3.12529 -1.02922 -1.07419 1.02453 3.12060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.002115 0.000351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034923e-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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 16 17 6 35 10 11 12 10 13 14 20 11 13 15 21 12 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 18 36 37 19 38 39 40 41 42 43 44 45 1.7523 1.7335 1.5986 1.7046 1.4906 1.4872 1.4874 1.0222 1.5584 1.5561 1.5543 1.553 1.5533 1.5529 1.1077 1.5531 1.5531 1.5526 1.1079 1.5532 1.5531 1.5532 1.1078 1.1063 1.1082 1.1078 1.1086 1.11 1.1082 1.1079 1.1085 1.1087 1.1083 1.1088 1.1084 1.5299 1.1066 1.106 1.5332 1.1029 1.1069 1.1067 1.1036 1.1035 1.1066 1.1042 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 10 10 11 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 23 6 6 6 8 8 25 6 6 6 9 9 27 7 7 7 8 8 29 7 7 7 9 9 31 8 8 8 9 9 33 2 2 2 18 18 36 3 3 3 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 1 1 1 1 1 2 3 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 19 19 3 4 5 4 5 5 16 17 6 35 35 10 11 12 11 12 12 13 14 20 14 20 20 13 15 21 15 21 21 14 15 22 15 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 100.4468 110.8747 109.6787 120.7521 95.9461 117.1653 119.4299 119.4944 125.7618 115.5375 118.1492 111.5463 111.0213 107.0392 109.1462 109.0725 108.9471 109.3626 109.3444 109.1819 109.6153 109.6273 109.6941 109.4691 109.4071 109.0933 109.5207 109.6904 109.6456 109.6008 109.2579 108.9477 109.4843 109.7981 109.7364 109.9379 109.0521 108.9508 110.8854 110.4617 107.4919 109.8577 109.0627 109.369 110.7072 109.7936 108.0148 109.9617 109.4439 109.4826 109.8232 110.3143 107.779 109.5041 109.9153 110.1002 110.0078 109.9409 107.3475 109.4667 109.9739 110.2325 110.0741 109.8717 107.1965 109.5151 110.0838 110.0233 110.1075 109.8924 107.1915 108.9929 109.2131 106.1223 111.9391 111.3072 109.0815 112.0202 103.1352 108.9695 111.4992 111.9563 108.8571 109.9837 110.6625 110.828 108.4042 108.4321 108.4581 109.8263 111.344 110.5805 108.5382 108.453 108.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 35 35 35 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 13 13 13 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 13 13 13 20 20 20 13 13 13 15 15 15 21 21 21 11 11 11 15 15 15 21 21 21 11 11 11 13 13 13 21 21 21 14 14 14 15 15 15 22 22 22 12 12 12 15 15 15 22 22 22 12 12 12 14 14 14 22 22 22 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 3 3 3 5 5 5 5 5 5 16 16 16 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 16 17 17 17 6 35 6 35 6 35 18 36 37 19 38 39 10 11 12 10 11 12 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 6 23 24 6 23 24 6 23 24 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 6 25 26 6 25 26 6 25 26 7 29 30 7 29 30 7 29 30 9 33 34 9 33 34 9 33 34 6 27 28 6 27 28 6 27 28 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -129.3492 -0.536 130.4084 51.1205 -70.9741 162.4344 -102.0634 86.6581 154.5889 -16.6896 25.4445 -145.834 -122.0934 0.4805 117.9389 75.5444 -164.4341 -48.8927 -69.933 52.0385 170.828 101.1403 -136.8882 -18.0987 -177.5546 60.6775 -56.3741 59.3981 -62.3698 -179.4214 -59.5298 178.7023 61.6507 177.2873 55.7833 -62.1416 -59.353 179.143 61.2181 59.6529 -61.8511 -179.776 -179.9173 59.3631 -58.5656 59.2598 -61.4599 -179.3885 -59.7922 179.4881 61.5595 -59.9158 60.7529 179.8143 60.1167 -179.2146 -60.1532 -179.8643 -59.1956 59.8658 60.0866 -60.87 -178.9227 -59.7796 179.2637 61.2111 179.7613 58.8047 -59.248 -60.0339 61.0179 179.0014 59.8435 -179.1047 -61.1212 -179.7381 -58.6862 59.2973 59.9812 -179.5043 -60.3328 -60.0388 60.4756 179.6471 -179.9828 -59.4683 59.7031 -60.1559 60.7447 178.7569 59.7946 -179.3048 -61.2926 -179.8257 -58.9251 59.0872 60.0315 -61.1622 -179.0795 -59.9569 178.8493 60.9321 179.6361 58.4423 -59.4749 -59.783 60.7079 179.3642 60.1814 -179.3276 -60.6713 -179.9413 -59.4503 59.206 59.9071 -61.0841 -178.9097 -59.919 179.0899 61.2642 179.5452 58.5541 -59.2716 -60.0148 61.1647 179.0168 60.0213 -178.7992 -60.9471 -179.4054 -58.2259 59.6262 -175.4127 -55.6651 64.6996 63.6674 -176.585 -56.2203 -58.7032 61.0444 -178.5909 175.7164 -64.0354 56.0606 60.7069 -179.0449 -58.9489 -61.5244 58.7238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.12846099999985 AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657495 0.000000 1.648064 2.624220 0.000000 1.478313 2.645170 2.584667 0.000000 1.739102 2.651760 2.630302 2.778754 0.000000 2.816648 3.356545 4.063277 3.441195 1.500699 0.000000 4.739698 5.266184 6.188530 4.628079 3.875862 2.524866 0.000000 4.753371 4.501363 6.189272 5.216824 3.850933 2.522875 2.523154 0.000000 5.341442 5.731243 6.452039 5.868297 3.824097 2.533108 2.520269 2.518889 0.000000 3.299422 4.107537 4.691329 3.222286 2.537621 1.553044 1.542402 2.964687 2.962721 0.000000 3.317487 3.056525 4.691390 4.024678 2.498572 1.548990 2.962826 1.542682 2.962624 2.538260 0.000000 4.115556 4.685248 5.031423 4.839351 2.451165 1.556963 2.955685 2.953906 1.542883 2.530350 2.529359 0.000000 5.043162 5.071109 6.608284 5.065214 4.352441 2.955257 1.544490 1.544392 2.954162 2.522142 2.520369 3.562844 0.000000 5.603731 6.191641 6.857416 5.737139 4.331035 2.966662 1.544076 2.956987 1.543591 2.523441 3.573277 2.520732 2.521554 0.000000 5.615446 5.555899 6.858215 6.221798 4.309162 2.965654 2.958656 1.543491 1.543430 3.575011 2.524712 2.519815 2.522170 2.522811 0.000000 2.641885 1.453174 3.598491 2.940082 3.926285 4.401212 5.819730 5.102896 6.718221 4.800754 3.892125 5.856136 5.435178 6.977121 6.391476 0.000000 2.671394 2.999449 1.450348 3.910101 3.139689 4.578619 6.968896 6.536233 6.758799 5.563847 5.007326 5.293047 7.249590 7.452900 7.050233 4.134723 0.000000 3.240042 2.454903 4.596589 3.054700 4.261379 4.257293 5.004913 4.483654 6.342750 4.264074 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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 0.74218 1.22740 0.95303 1.02733 1.02588 0.16299 1.83066 1.83025 1.83382 0.16500 0.16528 0.16458 0.58189 0.56837 0.60066 0.31349 0.26226 0.15351 1.13231 0.85943 0.92840 0.95403 1.25999 1.03573 1.15918 0.47801 0.26855 0.44179 1.13230 0.85945 0.92955 0.94591 1.19061 1.18142 1.08577 0.42616 0.41024 0.33635 1.13249 0.85919 0.94980 1.00730 1.19689 1.17964 1.03431 0.47149 0.45076 0.32753 1.15931 0.83097 0.80259 0.91781 0.93929 0.93707 1.18567 0.25500 0.24634 0.55431 1.17444 0.81395 0.72919 0.49786 0.77337 0.86437 0.89055 -0.07714 -0.02607 -0.05899 1.17431 0.81413 0.71928 0.58431 0.86152 0.85762 0.89913 0.03130 0.01918 0.13459 1.17431 0.81412 0.71841 0.58705 0.85612 0.89130 0.87129 0.01589 0.12282 0.05170 1.17432 0.81414 0.71992 0.58317 0.87061 0.87601 0.87138 0.07264 0.06420 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AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752342 0.000000 1.733474 2.679034 0.000000 1.598574 2.760878 2.897277 0.000000 1.704636 2.826354 2.554003 2.819479 0.000000 2.842828 3.875882 3.971181 3.360663 1.487395 0.000000 4.893655 6.135038 6.009257 4.665438 3.875655 2.547804 0.000000 4.771501 5.304201 6.261398 4.754161 3.868234 2.544721 2.536881 0.000000 5.366462 6.188019 6.323807 5.830707 3.828546 2.544854 2.535993 2.536594 0.000000 3.460838 4.873526 4.469722 3.389024 2.518663 1.558438 1.553036 2.973529 2.971518 0.000000 3.286936 3.775029 4.804279 3.511278 2.508842 1.556095 2.976403 1.553141 2.973562 2.537896 0.000000 4.101001 4.937330 4.884786 4.868182 2.446003 1.554265 2.975394 2.970610 1.553154 2.535244 2.531359 0.000000 5.155142 6.062276 6.579814 4.766107 4.364162 2.983055 1.553299 1.553103 2.975005 2.534610 2.536205 3.585200 0.000000 5.712307 6.850910 6.641091 5.842731 4.330654 2.984681 1.552925 2.975191 1.553105 2.534020 3.587910 2.538277 2.538473 0.000000 5.608557 6.118815 6.870842 5.913977 4.324605 2.982182 2.973228 1.552614 1.553225 3.584460 2.534835 2.533005 2.536583 2.536513 0.000000 2.803480 1.490603 3.902942 3.060645 4.039740 4.799114 6.756987 5.661610 7.054043 5.650609 4.281146 5.998953 6.389920 7.653028 6.706208 0.000000 2.784842 3.097174 1.487228 3.630727 3.964441 5.379950 7.394397 7.533089 7.776295 5.856909 6.031720 6.331971 7.870458 8.105516 8.233058 4.009598 0.000000 3.858451 2.458997 5.117407 4.159800 4.638748 5.089947 6.987390 5.361553 6.966794 6.130484 4.183893 6.102465 6.349832 7.754964 6.329979 1.529852 5.384995 0.000000 3.424368 3.972340 2.504451 3.596013 4.823832 6.072852 7.720639 8.090101 8.550519 6.214720 6.668838 7.219425 8.186597 8.644030 8.976196 4.490574 1.533168 6.000035 0.000000 5.542574 6.916582 6.562772 5.089690 4.690455 3.507282 1.107700 3.501338 3.501191 2.183893 3.976792 3.976907 2.189893 2.190425 3.977501 7.481462 7.900178 7.819544 8.046833 0.000000 5.357576 5.617095 6.955685 5.229679 4.680268 3.503744 3.502036 1.107862 3.501386 3.974658 2.182955 3.970439 2.190656 3.979707 2.189648 5.714952 8.122316 5.170251 8.647587 4.349686 0.000000 6.246126 6.994835 7.048764 6.845821 4.621168 3.501993 3.502070 3.501918 1.107800 3.971460 3.972504 2.181026 3.981289 2.192001 2.191311 7.936129 8.503102 7.786559 9.373759 4.351082 4.350039 0.000000 3.123011 4.593659 4.258189 2.585076 2.769607 2.185909 2.204728 3.370375 3.981251 1.106294 2.780867 3.495010 2.792720 3.507794 4.335869 5.172588 5.499080 5.798418 5.625103 2.529394 4.188965 5.024168 0.000000 3.748335 5.319038 4.331797 3.842114 2.735102 2.186017 2.200779 3.980220 3.357617 1.108227 3.498528 2.771417 3.506840 2.781549 4.328298 6.265654 5.741575 6.896329 6.096156 2.528285 5.025241 4.172732 1.785796 0.000000 3.467899 3.467637 4.904630 4.021771 2.720067 2.185130 3.984966 2.203712 3.365797 3.499560 1.107836 2.770197 3.509514 4.335896 2.788910 3.995513 6.040878 3.632478 6.864844 5.028840 2.528048 4.180087 3.783092 4.340438 0.000000 2.944004 3.412321 4.628396 2.753482 2.775393 2.189675 3.360242 2.192570 3.979350 2.776206 1.108599 3.496715 2.775625 4.329934 3.501831 3.624563 5.704240 3.667155 6.142129 4.176188 2.516083 5.022920 2.558835 3.782243 1.793301 0.000000 4.358041 5.386594 4.769885 5.207438 2.677449 2.190108 3.364421 3.979985 2.194037 2.776951 3.499001 1.110038 4.332206 2.782366 3.502217 6.591302 6.236561 6.878714 7.130780 4.182289 5.023862 2.513348 3.777994 2.550428 3.779636 4.347243 0.000000 4.260711 4.721801 4.993310 5.262764 2.670665 2.189240 3.984195 3.361879 2.198972 3.501191 2.773755 1.108195 4.332803 3.508258 2.782198 5.815792 6.351929 5.755393 7.413301 5.029038 4.177199 2.518312 4.343087 3.778990 2.550485 3.783752 1.792072 0.000000 4.962705 5.864180 6.471450 4.255258 4.540057 3.370882 2.193776 2.194793 3.982894 2.779725 2.782045 4.331411 1.107928 3.504928 3.504177 5.989848 7.642082 6.040774 7.781459 2.520027 2.523085 5.031715 2.579271 3.795943 3.797782 2.560399 5.051841 5.052093 0.000000 6.262482 7.124195 7.677622 5.838268 5.422501 3.994977 2.196608 2.194387 3.372205 3.504135 3.504016 4.337874 1.108535 2.790464 2.786534 7.392922 8.977453 7.237132 9.276175 2.526013 2.523411 4.198893 3.805050 4.363598 4.364565 3.785697 5.060198 5.060306 1.785708 0.000000 5.920786 7.204813 6.581110 6.143360 4.487928 3.376489 2.194785 3.985188 2.196233 2.781496 4.337614 2.788771 3.506170 1.108710 3.505536 8.146465 8.055760 8.399310 8.591396 2.521234 5.032341 2.523732 3.794966 2.568381 5.057249 5.053046 2.572098 3.801402 4.357149 3.800527 0.000000 6.736676 7.817559 7.731187 6.761649 5.394793 3.995932 2.197827 3.371463 2.193349 3.504543 4.339363 3.504816 2.791542 1.108336 2.784837 8.526805 9.187969 8.517043 9.689885 2.528926 4.195172 2.525062 4.367414 3.795481 5.063489 5.057004 3.791463 4.360275 3.801631 2.584652 1.784447 0.000000 5.752872 5.970843 6.979634 6.264381 4.482606 3.376986 3.985228 2.196016 2.196857 4.337455 2.785432 2.783465 3.505654 3.505847 1.108832 6.562276 8.280135 6.008884 9.163272 5.031762 2.520466 2.521368 5.060104 5.052779 2.580075 3.797502 3.796038 2.572200 4.358600 3.795940 4.360518 3.794154 0.000000 6.645818 7.173985 7.930920 6.821148 5.388742 3.992372 3.365119 2.194883 2.193735 4.332940 3.503507 3.501188 2.784570 2.782534 1.108356 7.673952 9.300933 7.222420 9.989417 4.188006 2.525952 2.526849 5.062135 5.053239 3.801709 4.355315 4.355148 3.793488 3.795672 2.574594 3.793646 2.570651 1.784503 0.000000 2.335164 3.298201 2.486352 3.648375 1.022184 2.166045 4.464061 4.611147 4.048679 3.143233 3.350144 2.521001 5.137621 4.640728 4.783180 4.679939 3.905969 5.295635 4.955948 5.258608 5.471970 4.643194 3.559556 3.044842 3.402756 3.760398 2.403403 2.593672 5.431133 6.146132 4.603228 5.729172 4.851717 5.846448 0.000000 2.758125 2.128877 4.036527 2.408516 4.120401 4.715344 6.345589 5.454795 7.033342 5.284805 4.173790 6.089835 5.944753 7.422015 6.676750 1.106604 4.208081 2.197739 4.350050 6.950281 5.504288 8.004218 4.628255 5.944989 4.163044 3.299686 6.682216 6.100063 5.385562 6.938045 7.933079 8.260617 6.703848 7.585665 4.903404 0.000000 3.470850 2.088243 4.166812 3.758472 4.849732 5.772116 7.779833 6.763774 8.073239 6.598262 5.362933 6.938250 7.470931 8.676428 7.779036 1.106009 3.867569 2.189375 4.276195 8.470585 6.813788 8.927194 6.083083 7.122969 5.042359 4.715532 7.449035 6.710678 7.040916 8.482485 9.112232 9.579254 7.597936 8.761031 5.362831 1.802237 0.000000 3.642440 3.951202 2.042986 4.623603 4.511534 5.969209 8.013591 8.266652 8.219288 6.466359 6.778086 6.720091 8.622289 8.578691 8.816475 4.979681 1.102919 6.275349 2.192366 8.516162 8.921690 8.842933 6.233664 6.198715 6.742609 6.577566 6.472718 6.693192 8.485258 9.720258 8.412146 9.680902 8.829480 9.894284 4.207405 5.272531 4.785808 0.000000 2.930562 2.574952 2.123061 3.845783 4.207301 5.612213 7.786878 7.562884 8.007587 6.298278 6.019613 6.568053 8.074353 8.494310 8.290341 3.335550 1.106920 4.651352 2.201127 8.388689 8.030247 8.735033 5.939190 6.343756 5.860279 5.658767 6.621947 6.435079 7.829861 9.179249 8.561607 9.557141 8.215899 9.372567 4.224686 3.753094 3.008704 1.797463 0.000000 4.765229 3.423209 6.026012 4.803084 5.659008 6.029584 7.726986 6.026962 7.854726 6.957075 5.001687 7.093840 6.946947 8.582873 7.091494 2.173155 6.149234 1.106742 6.588062 8.502111 5.675268 8.699461 6.526272 7.775514 4.519961 4.366797 7.905893 6.780258 6.522181 7.766295 9.283623 9.282607 6.787211 7.901315 6.361153 2.564724 2.523106 7.078823 5.370854 0.000000 4.291000 2.681825 5.320782 4.919486 4.895381 5.455179 7.558112 5.848468 7.189259 6.674755 4.650839 6.249646 6.991890 8.148324 6.594262 2.179439 5.537710 1.103621 6.370544 8.465359 5.689609 7.893328 6.482508 7.370808 3.886810 4.360545 6.993578 5.719527 6.821890 7.869607 8.754103 8.929563 6.108165 7.516052 5.378258 3.110906 2.546688 6.292674 4.700636 1.792795 0.000000 3.790678 2.757358 5.268492 4.016336 4.248290 4.398034 6.132826 4.329529 6.075210 5.444062 3.281968 5.374335 5.382530 6.867256 5.319422 2.181425 5.813309 1.103481 6.440369 6.998706 4.079502 6.910918 5.194562 6.305483 2.733842 2.827644 6.251826 5.074638 5.135786 6.221614 7.591267 7.563869 5.025055 6.169419 4.995954 2.528919 3.106723 6.707363 5.234245 1.792996 1.790755 0.000000 4.418593 4.682789 3.453805 4.579275 5.850794 7.134854 8.819516 9.113870 9.617304 7.317476 7.670261 8.261021 9.246437 9.745202 10.013069 5.039140 2.173941 6.542427 1.106593 9.139626 9.622838 10.426388 6.711076 7.198891 7.798408 7.112529 8.169108 8.392956 8.807580 10.335762 9.689383 10.792596 10.153124 11.036471 5.937887 4.967131 4.592019 2.537706 2.551852 7.029226 6.851462 7.120107 0.000000 3.133584 3.662105 2.816121 2.886957 4.710543 5.805849 7.315114 7.572798 8.334677 5.882101 6.200312 7.109113 7.620995 8.380773 8.607101 3.888750 2.191419 5.412304 1.104235 7.619852 8.040850 9.240808 5.150927 5.931355 6.458171 5.527486 7.163864 7.349217 7.101640 8.694067 8.446534 9.379435 8.834223 9.582539 5.066625 3.534740 3.748843 3.113462 2.555972 5.899334 5.944687 5.824291 1.794682 0.000000 3.792288 4.714454 2.742508 3.853765 4.966890 6.135118 7.544150 8.259003 8.521082 6.049846 6.921633 7.231969 8.186018 8.452441 9.096749 5.350918 2.181153 6.841167 1.103397 7.751162 8.914205 9.325049 5.478410 5.765914 7.248800 6.449310 7.009681 7.556422 7.806932 9.250402 8.282519 9.491879 9.387617 10.075674 5.034618 5.107291 5.269402 2.536400 3.113418 7.472051 7.250337 7.159321 1.793041 1.786209 0.000000 0.6202435 0.2085210 0.1838371 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= 245 245 245 245 246 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 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 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 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= 14535 NPrTT= 71352 LenC2= 13072 LenP2D= 40950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.26D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1168.93384919701 -1168.89828619271 0.035563004307 -1169.33549834865 -0.437212155944 -1167.28984246082 2.045655887832 -1169.37486422821 -2.085021767391 -1169.56883605125 -0.193971823041 -1169.56901665781 -0.000180606563 -1169.56978178636 -0.000765128549 -1169.56984261567 -0.000060829305 -1169.56984800750 -0.000005391829 -1169.56996218336 -0.000114175860 -1169.56996266396 -0.000000480606 -1169.56996271657 -0.000000052607 -1169.56996318885 -0.000000472278 -1169.56996320538 -0.000000016532 -1169.56996320601 -0.000000000628 -1169.56996320622 -0.000000000214 -1169.56996320624 -0.000000000015 -1169.56996321 18 1.165332823838e+03 -6.469943977191e+03 2.271536364312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47467687e-01 1.55228873e-01 -1.24239750e+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 15 8 8 8 7 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 -0.030900797 -0.044844225 -0.078835114 -0.001299467 0.009177190 -0.022027013 0.013211472 -0.020126791 0.009304530 -0.007443908 0.036627902 0.117297724 -0.005691264 -0.005535455 0.000486560 0.006059866 -0.006087521 -0.003241347 -0.005144262 0.002086884 0.007827903 -0.000671155 0.007437726 -0.004726422 -0.007281424 -0.005651561 -0.003951336 0.000534553 0.004321323 0.003665601 0.001079107 0.004341082 -0.001590975 0.002729480 0.003584395 -0.002818667 -0.001123944 0.002317257 0.001375178 -0.002802949 -0.000310425 0.001261283 -0.000993213 0.000669103 -0.002428072 0.012492193 0.017789655 -0.011326908 0.014290110 -0.019953438 -0.007181538 -0.007541101 0.005318903 0.011412346 0.005098712 0.008057382 -0.006283289 0.001145527 -0.000694513 -0.002614077 0.000007342 -0.002289703 0.001396186 0.002047106 0.001401797 0.001203549 0.000901077 -0.000386526 -0.003158483 -0.000490642 -0.004455885 -0.000590485 -0.000408613 -0.002580573 -0.000699135 -0.007013992 -0.008601858 -0.002570590 0.000269746 -0.002843420 0.004754487 0.002028908 0.001302581 -0.001757442 0.002918476 0.001383216 0.001581525 -0.003348907 0.000692083 -0.000780244 0.000773542 -0.003133589 0.001773610 -0.002423028 0.002125740 -0.001035328 0.002023721 -0.001116225 -0.002489339 -0.003060421 0.001320010 0.001038298 0.005524433 0.008218077 -0.000019721 0.000046503 0.001681434 0.000875381 0.001578134 0.003340763 0.006667656 0.000342165 0.002493600 -0.007846680 -0.000799278 0.000705419 -0.000311943 0.003614405 0.006907127 -0.000754922 0.005069635 0.004898481 0.000330927 0.001300166 -0.001508642 -0.001403899 0.002926775 -0.004609253 -0.005367178 -0.002220645 -0.001030064 -0.000237298 0.002645857 -0.002439461 0.003794703 0.117297724 0.014515621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.61156625010 -1169.61157657836 -0.000010328263 -1169.61157626080 0.000000317566 -1169.61157668694 -0.000000426142 -1169.61157668940 -0.000000002463 -1169.61157669625 -0.000000006843 -1169.61157669663 -0.000000000385 -1169.61157669673 -0.000000000100 -1169.61157669671 0.000000000024 -1169.61157670 9 1.164239851004e+03 -6.334509558282e+03 2.204768063917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 P 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74223 1.22734 0.95383 1.02705 1.04223 0.20373 1.82941 1.82832 1.83102 0.16557 0.16571 0.16481 0.55588 0.54098 0.57654 0.31241 0.25677 0.18061 1.13245 0.85938 0.93787 0.95429 1.22420 1.02825 1.14079 0.46159 0.30335 0.46467 1.13244 0.85936 0.93972 0.94809 1.00485 1.10238 1.29124 0.29133 0.43013 0.52855 1.13270 0.85908 0.96057 1.01741 1.19628 1.16067 0.96009 0.49823 0.48672 0.36301 1.15915 0.83118 0.79216 0.89459 0.91692 1.07992 1.11127 0.23654 0.42926 0.44603 1.17445 0.81398 0.73035 0.48318 0.75758 0.87827 0.88708 -0.09857 -0.04356 -0.06878 1.17433 0.81414 0.71978 0.58858 0.85367 0.85822 0.89814 0.02640 0.02935 0.12387 1.17433 0.81413 0.71911 0.59276 0.84721 0.90784 0.85477 0.01625 0.15560 0.01210 1.17434 0.81414 0.72011 0.58958 0.86646 0.86153 0.88083 0.07455 0.03298 0.07074 1.17430 0.81411 0.72064 0.66395 0.88440 0.90538 0.87099 0.11788 0.21734 0.13494 1.17429 0.81410 0.71937 0.67413 0.88523 0.85330 0.92474 0.12111 0.10253 0.24608 1.17430 0.81411 0.72008 0.67099 0.86652 0.90418 0.88834 0.11399 0.22445 0.19981 1.17430 0.81420 0.72034 0.65207 0.91578 0.86488 0.87533 0.21166 0.09030 0.13261 1.17430 0.81419 0.72060 0.65092 0.89344 0.90447 0.85712 0.17331 0.20096 0.06208 1.17430 0.81419 0.72075 0.64993 0.89727 0.86227 0.89538 0.17332 0.08574 0.17598 1.17445 0.81426 0.74842 0.60775 0.91107 0.71891 0.93975 0.14948 0.02954 0.14951 1.17446 0.81422 0.74982 0.60078 0.65957 0.97934 0.92774 0.04667 0.19222 0.10437 1.17424 0.81437 0.72849 0.67531 0.91600 0.88238 0.91494 0.20891 0.13873 0.20014 1.17423 0.81442 0.72801 0.67442 0.91173 0.93731 0.86880 0.18455 0.24251 0.11713 0.51849 0.28258 0.51860 0.28494 0.51877 0.28237 0.51074 0.23382 0.51418 0.28870 0.51318 0.27528 0.51292 0.26414 0.51401 0.28544 0.51353 0.26577 0.51438 0.28336 0.51495 0.29134 0.51489 0.29203 0.51491 0.28779 0.51483 0.29107 0.51480 0.28774 0.48476 0.15934 0.50853 0.24456 0.51670 0.27627 0.51510 0.26068 0.51221 0.26286 0.50713 0.28680 0.50888 0.26215 0.51104 0.25418 0.50726 0.28684 0.50747 0.24306 0.50834 0.25878 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 P O O O N 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 1.395554 -0.506840 -0.528083 -0.634752 -0.897016 0.486028 -0.086476 -0.094094 -0.085256 -0.503934 -0.514872 -0.576770 -0.451467 -0.451402 -0.449137 -0.243143 -0.249191 -0.653500 -0.653115 0.198925 0.196459 0.198860 0.255446 0.197116 0.211537 0.222934 0.200557 0.220691 0.202253 0.193713 0.193079 0.197298 0.194099 0.197457 0.355896 0.246902 0.207022 0.224225 0.224934 0.206076 0.228966 0.234775 0.205900 0.249469 0.232877 0.00000 -8.41163771e-02 1.37422461e-01 -7.06367026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2138 0.3493 -1.7954 1.8415 -108.1285 -117.8286 -129.1103 0.6335 -2.1279 0.6447 10.2273 0.5272 -10.7545 0.6335 -2.1279 0.6447 20.5551 24.2243 57.0444 0.6664 -3.9215 15.4567 -33.4105 1.3082 15.3208 -2.5232 -5532.2008 -1651.8978 -914.2615 90.3879 66.2773 215.6471 117.5269 94.0145 117.1595 -1183.7963 -1177.2026 -422.2581 40.6679 21.9807 61.4350 0 -1169.6115767 2.335E-9 7.896E-6 7.6037355,0.3919675,-7.995703,0.4709989,-1.5820255,0.4793349 C01 [X(C14H26N1O3P1)] -0.0841164 0.1374225 -0.706367 @ -0.000036763 0.000021271 0.000022461 0.000010539 0.000026122 0.000002919 0.000022412 -0.000028488 0.000001581 0.000007520 -0.000009159 -0.000019684 -0.000010415 0.000017597 -0.000001950 0.000007329 -0.000011349 -0.000013733 0.000010790 -0.000003002 0.000002392 -0.000002711 0.000001027 -0.000001382 -0.000002815 -0.000003126 0.000003971 0.000000985 0.000000015 0.000003006 -0.000000834 0.000003258 0.000002192 -0.000005728 0.000004494 0.000005234 0.000001995 0.000001085 0.000003147 0.000003999 -0.000001291 0.000006571 -0.000002388 -0.000004605 0.000000524 -0.000006371 -0.000016989 -0.000007416 -0.000003899 -0.000003680 -0.000014814 -0.000000350 0.000000077 -0.000010798 0.000006124 0.000001378 -0.000005357 0.000001017 0.000003170 0.000004000 -0.000001178 0.000000128 -0.000003145 -0.000000941 -0.000004491 0.000005017 0.000003719 0.000004020 -0.000000125 0.000002098 -0.000000686 0.000003088 -0.000002386 -0.000004237 -0.000001248 0.000003473 0.000006394 0.000003899 -0.000001878 -0.000004692 0.000004797 0.000000164 -0.000007577 0.000004676 0.000001074 0.000002204 -0.000001626 0.000001065 0.000003837 -0.000002912 0.000001179 -0.000000918 0.000008716 0.000000670 -0.000001025 0.000004980 -0.000002599 -0.000003131 0.000000336 -0.000001222 -0.000002947 0.000000779 0.000006497 -0.000010102 0.000010452 -0.000003862 0.000001041 -0.000003676 -0.000003531 0.000004502 -0.000012202 -0.000003053 -0.000002444 0.000004511 0.000001321 0.000004738 0.000007294 -0.000002343 -0.000001180 -0.000005580 -0.000004744 0.000002699 -0.000008174 -0.000002757 -0.000000932 -0.000008629 0.000002365 0.000004221 0.000004209 0.000003535 0.000007658 -0.000001131 0.000002894 0.000005115 0.000002830 261.12846099999985 AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000296258 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H26NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.12846099999985 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1258.inp" -scrdir="/scratch/" chk=000296258-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 000296258 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 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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| 0.000336 0.000078 0.112149 0.025767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.163294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.8900701246 250 572 250 78 78 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 0 261.12846099999985 AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752342 0.000000 1.733474 2.679034 0.000000 1.598574 2.760878 2.897278 0.000000 1.704636 2.826355 2.554004 2.819479 0.000000 2.842828 3.875882 3.971182 3.360662 1.487395 0.000000 4.893655 6.135037 6.009257 4.665437 3.875654 2.547804 0.000000 4.771501 5.304201 6.261399 4.754161 3.868234 2.544721 2.536881 0.000000 5.366463 6.188020 6.323807 5.830707 3.828546 2.544855 2.535992 2.536594 0.000000 3.460839 4.873527 4.469722 3.389024 2.518664 1.558438 1.553035 2.973529 2.971518 0.000000 3.286936 3.775030 4.804279 3.511277 2.508842 1.556095 2.976403 1.553141 2.973562 2.537896 0.000000 4.101001 4.937330 4.884786 4.868181 2.446002 1.554266 2.975394 2.970610 1.553155 2.535245 2.531359 0.000000 5.155142 6.062276 6.579815 4.766107 4.364161 2.983055 1.553299 1.553103 2.975005 2.534610 2.536205 3.585200 0.000000 5.712306 6.850910 6.641091 5.842730 4.330653 2.984681 1.552924 2.975191 1.553105 2.534019 3.587910 2.538277 2.538473 0.000000 5.608557 6.118815 6.870842 5.913976 4.324605 2.982182 2.973229 1.552614 1.553225 3.584460 2.534834 2.533005 2.536582 2.536513 0.000000 2.803480 1.490602 3.902942 3.060645 4.039740 4.799113 6.756987 5.661610 7.054044 5.650610 4.281146 5.998953 6.389920 7.653028 6.706208 0.000000 2.784842 3.097174 1.487228 3.630727 3.964442 5.379950 7.394397 7.533089 7.776295 5.856909 6.031720 6.331971 7.870457 8.105516 8.233058 4.009597 0.000000 3.858452 2.458997 5.117407 4.159799 4.638748 5.089946 6.987390 5.361552 6.966795 6.130484 4.183893 6.102465 6.349831 7.754963 6.329979 1.529852 5.384995 0.000000 3.424368 3.972340 2.504452 3.596014 4.823833 6.072852 7.720639 8.090102 8.550519 6.214721 6.668839 7.219425 8.186597 8.644030 8.976196 4.490575 1.533168 6.000036 0.000000 5.542574 6.916582 6.562772 5.089690 4.690455 3.507282 1.107700 3.501338 3.501191 2.183893 3.976791 3.976908 2.189893 2.190425 3.977502 7.481462 7.900178 7.819543 8.046833 0.000000 5.357576 5.617095 6.955685 5.229678 4.680268 3.503744 3.502037 1.107863 3.501386 3.974659 2.182955 3.970439 2.190656 3.979707 2.189648 5.714951 8.122315 5.170251 8.647587 4.349686 0.000000 6.246126 6.994835 7.048764 6.845820 4.621167 3.501993 3.502070 3.501917 1.107800 3.971459 3.972503 2.181025 3.981288 2.192001 2.191311 7.936129 8.503102 7.786558 9.373759 4.351082 4.350038 0.000000 3.123011 4.593659 4.258189 2.585075 2.769606 2.185909 2.204728 3.370376 3.981251 1.106295 2.780867 3.495011 2.792720 3.507794 4.335870 5.172588 5.499080 5.798418 5.625103 2.529394 4.188965 5.024168 0.000000 3.748334 5.319038 4.331797 3.842113 2.735101 2.186016 2.200779 3.980220 3.357617 1.108227 3.498527 2.771417 3.506840 2.781548 4.328298 6.265653 5.741575 6.896328 6.096156 2.528285 5.025241 4.172732 1.785796 0.000000 3.467899 3.467637 4.904631 4.021770 2.720067 2.185130 3.984966 2.203712 3.365798 3.499560 1.107836 2.770197 3.509513 4.335897 2.788910 3.995513 6.040878 3.632477 6.864845 5.028840 2.528047 4.180087 3.783093 4.340438 0.000000 2.944004 3.412321 4.628396 2.753482 2.775393 2.189674 3.360243 2.192570 3.979351 2.776207 1.108598 3.496716 2.775625 4.329934 3.501830 3.624563 5.704240 3.667155 6.142129 4.176188 2.516082 5.022920 2.558835 3.782243 1.793301 0.000000 4.358041 5.386595 4.769885 5.207438 2.677449 2.190108 3.364420 3.979985 2.194037 2.776950 3.499001 1.110038 4.332205 2.782365 3.502217 6.591301 6.236561 6.878714 7.130781 4.182289 5.023861 2.513347 3.777994 2.550428 3.779636 4.347243 0.000000 4.260711 4.721802 4.993310 5.262763 2.670665 2.189240 3.984195 3.361878 2.198973 3.501190 2.773755 1.108195 4.332802 3.508258 2.782198 5.815792 6.351929 5.755393 7.413302 5.029037 4.177199 2.518311 4.343087 3.778989 2.550485 3.783752 1.792072 0.000000 4.962705 5.864180 6.471451 4.255258 4.540056 3.370882 2.193777 2.194794 3.982894 2.779725 2.782045 4.331411 1.107928 3.504928 3.504178 5.989848 7.642082 6.040773 7.781459 2.520027 2.523085 5.031715 2.579272 3.795943 3.797782 2.560399 5.051841 5.052093 0.000000 6.262482 7.124195 7.677622 5.838268 5.422501 3.994977 2.196608 2.194387 3.372204 3.504135 3.504016 4.337875 1.108535 2.790464 2.786534 7.392922 8.977453 7.237132 9.276175 2.526012 2.523412 4.198893 3.805051 4.363598 4.364565 3.785697 5.060198 5.060305 1.785708 0.000000 5.920786 7.204813 6.581111 6.143359 4.487928 3.376490 2.194785 3.985188 2.196233 2.781496 4.337614 2.788771 3.506171 1.108710 3.505537 8.146465 8.055760 8.399310 8.591397 2.521235 5.032342 2.523733 3.794967 2.568381 5.057250 5.053046 2.572098 3.801402 4.357150 3.800527 0.000000 6.736676 7.817560 7.731188 6.761649 5.394793 3.995933 2.197827 3.371463 2.193349 3.504543 4.339363 3.504817 2.791542 1.108337 2.784838 8.526805 9.187969 8.517043 9.689885 2.528926 4.195173 2.525062 4.367414 3.795482 5.063489 5.057004 3.791463 4.360275 3.801632 2.584652 1.784447 0.000000 5.752872 5.970844 6.979635 6.264381 4.482606 3.376986 3.985228 2.196016 2.196857 4.337455 2.785432 2.783465 3.505653 3.505847 1.108831 6.562276 8.280135 6.008885 9.163272 5.031762 2.520466 2.521367 5.060104 5.052779 2.580075 3.797502 3.796037 2.572200 4.358600 3.795939 4.360518 3.794154 0.000000 6.645818 7.173986 7.930921 6.821148 5.388741 3.992372 3.365120 2.194883 2.193735 4.332940 3.503507 3.501188 2.784570 2.782535 1.108356 7.673953 9.300933 7.222420 9.989417 4.188007 2.525953 2.526848 5.062136 5.053239 3.801709 4.355315 4.355148 3.793487 3.795673 2.574594 3.793646 2.570652 1.784503 0.000000 2.335164 3.298201 2.486353 3.648375 1.022184 2.166045 4.464061 4.611147 4.048679 3.143233 3.350144 2.521001 5.137621 4.640727 4.783180 4.679939 3.905969 5.295635 4.955948 5.258608 5.471970 4.643193 3.559555 3.044841 3.402757 3.760399 2.403403 2.593672 5.431133 6.146132 4.603227 5.729172 4.851717 5.846448 0.000000 2.758125 2.128877 4.036527 2.408516 4.120401 4.715344 6.345589 5.454796 7.033343 5.284806 4.173790 6.089835 5.944753 7.422015 6.676751 1.106604 4.208080 2.197739 4.350050 6.950281 5.504288 8.004218 4.628255 5.944988 4.163044 3.299686 6.682216 6.100063 5.385562 6.938046 7.933080 8.260618 6.703849 7.585665 4.903404 0.000000 3.470851 2.088243 4.166812 3.758472 4.849732 5.772116 7.779833 6.763774 8.073239 6.598262 5.362933 6.938250 7.470931 8.676427 7.779035 1.106009 3.867569 2.189375 4.276195 8.470585 6.813788 8.927194 6.083082 7.122968 5.042359 4.715531 7.449035 6.710678 7.040916 8.482485 9.112232 9.579254 7.597936 8.761031 5.362831 1.802236 0.000000 3.642440 3.951203 2.042986 4.623604 4.511535 5.969209 8.013591 8.266652 8.219288 6.466359 6.778087 6.720091 8.622289 8.578691 8.816475 4.979681 1.102920 6.275349 2.192367 8.516162 8.921690 8.842933 6.233664 6.198715 6.742610 6.577567 6.472718 6.693193 8.485258 9.720258 8.412146 9.680902 8.829481 9.894284 4.207405 5.272532 4.785808 0.000000 2.930562 2.574952 2.123061 3.845783 4.207301 5.612212 7.786878 7.562884 8.007588 6.298279 6.019613 6.568053 8.074353 8.494310 8.290341 3.335549 1.106920 4.651352 2.201128 8.388689 8.030247 8.735033 5.939190 6.343756 5.860279 5.658767 6.621947 6.435079 7.829861 9.179249 8.561607 9.557142 8.215900 9.372567 4.224687 3.753093 3.008703 1.797464 0.000000 4.765229 3.423209 6.026012 4.803083 5.659008 6.029583 7.726985 6.026961 7.854726 6.957076 5.001687 7.093840 6.946946 8.582872 7.091493 2.173155 6.149234 1.106742 6.588062 8.502110 5.675267 8.699460 6.526271 7.775513 4.519960 4.366796 7.905893 6.780257 6.522180 7.766295 9.283623 9.282607 6.787211 7.901315 6.361153 2.564724 2.523106 7.078823 5.370854 0.000000 4.291000 2.681825 5.320783 4.919486 4.895381 5.455179 7.558112 5.848468 7.189260 6.674756 4.650839 6.249646 6.991889 8.148324 6.594262 2.179439 5.537711 1.103621 6.370544 8.465359 5.689608 7.893328 6.482508 7.370808 3.886810 4.360544 6.993578 5.719527 6.821890 7.869607 8.754103 8.929564 6.108165 7.516052 5.378259 3.110906 2.546688 6.292675 4.700636 1.792794 0.000000 3.790679 2.757358 5.268493 4.016336 4.248290 4.398034 6.132826 4.329529 6.075210 5.444062 3.281968 5.374335 5.382530 6.867256 5.319422 2.181426 5.813309 1.103480 6.440370 6.998706 4.079502 6.910918 5.194562 6.305483 2.733842 2.827644 6.251826 5.074638 5.135786 6.221614 7.591267 7.563870 5.025055 6.169419 4.995955 2.528919 3.106723 6.707364 5.234245 1.792995 1.790755 0.000000 4.418592 4.682789 3.453805 4.579275 5.850794 7.134853 8.819516 9.113870 9.617304 7.317476 7.670260 8.261020 9.246436 9.745201 10.013069 5.039140 2.173940 6.542427 1.106592 9.139625 9.622837 10.426388 6.711075 7.198890 7.798408 7.112529 8.169108 8.392956 8.807579 10.335762 9.689382 10.792596 10.153124 11.036471 5.937887 4.967131 4.592019 2.537707 2.551852 7.029227 6.851462 7.120107 0.000000 3.133584 3.662105 2.816121 2.886958 4.710543 5.805848 7.315113 7.572798 8.334677 5.882101 6.200312 7.109113 7.620994 8.380772 8.607100 3.888750 2.191419 5.412304 1.104236 7.619852 8.040850 9.240807 5.150926 5.931354 6.458171 5.527486 7.163864 7.349217 7.101640 8.694066 8.446534 9.379434 8.834223 9.582539 5.066625 3.534740 3.748842 3.113462 2.555972 5.899334 5.944687 5.824291 1.794682 0.000000 3.792288 4.714454 2.742508 3.853766 4.966890 6.135117 7.544149 8.259003 8.521082 6.049846 6.921632 7.231969 8.186017 8.452440 9.096749 5.350918 2.181152 6.841167 1.103396 7.751162 8.914204 9.325048 5.478409 5.765914 7.248800 6.449310 7.009680 7.556422 7.806932 9.250402 8.282518 9.491878 9.387617 10.075674 5.034617 5.107291 5.269401 2.536400 3.113418 7.472051 7.250337 7.159321 1.793041 1.786209 0.000000 C14H26NO3P 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 0 261.12846099999985 AuxInfo=1/0/N:18,19,16,17,13,14,15,10,11,12,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12,13)(17,18)/CRV:16.1,19.4/rA:45P4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s2;s3;s16;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6202435 0.2085210 0.1838371 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= 14535 NPrTT= 71352 LenC2= 13072 LenP2D= 40950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.26D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1168.97206129583 -1168.78978830363 0.182272992203 -1169.18155778402 -0.391769480386 -1167.88055053776 1.301007246254 -1169.54876642622 -1.668215888455 -1169.60622615440 -0.057459728182 -1169.61037064990 -0.004144495498 -1169.61089384205 -0.000523192156 -1169.61094526183 -0.000051419775 -1169.61095560148 -0.000010339653 -1169.61127518242 -0.000319580937 -1169.61127374613 0.000001436293 -1169.61127600653 -0.000002260401 -1169.61127608502 -0.000000078491 -1169.61127622367 -0.000000138656 -1169.61127622630 -0.000000002627 -1169.61127622666 -0.000000000362 -1169.61127622679 -0.000000000124 -1169.61127622681 -0.000000000025 -1169.61127623 19 1.164241427960e+03 -6.334511206725e+03 2.204768432414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130614. 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= 31375 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= 1.34D-14 1.00D-09 XBig12= 1.85D+02 3.73D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 6.47D+01 2.39D+00. 135 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D-01 7.25D-02. 135 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.42D-05 5.34D-04. 66 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.89D-09 2.90D-06. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.19D-13 5.47D-08. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.07D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 613 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.610 -0.566 175.149 -0.663 2.425 155.166 301.812 3.148 285.119 -6.040 10.025 298.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4473.700S 2018-04-17T19:27:54.000+02:00 -76.49529 -18.78004 -18.77294 -18.73098 -14.00366 -9.95068 -9.94553 -9.94407 -9.89906 -9.89551 -9.89313 -9.89230 -9.88655 -9.88536 -9.88520 -9.88428 -9.88406 -9.88147 -9.87646 -6.46413 -4.68098 -4.68022 -4.67962 -0.95370 -0.91221 -0.86637 -0.82775 -0.77465 -0.69461 -0.69169 -0.68828 -0.67737 -0.67196 -0.60092 -0.59488 -0.58542 -0.55760 -0.53151 -0.52579 -0.51922 -0.50197 -0.46603 -0.45830 -0.44741 -0.42740 -0.41109 -0.40530 -0.39903 -0.39678 -0.39487 -0.38858 -0.36784 -0.36305 -0.36184 -0.35810 -0.35548 -0.34928 -0.34089 -0.33964 -0.33936 -0.33673 -0.32465 -0.31915 -0.29423 -0.29048 -0.28581 -0.28343 -0.28116 -0.27979 -0.27561 -0.25955 -0.24765 -0.24566 -0.24369 -0.23756 -0.22653 -0.22412 -0.19957 -0.02952 0.02138 0.04843 0.05612 0.07477 0.08493 0.09572 0.10120 0.10314 0.10888 0.11090 0.11501 0.11777 0.11997 0.12283 0.12567 0.13519 0.13800 0.14378 0.14434 0.15299 0.16130 0.16260 0.16887 0.17158 0.17380 0.17460 0.17897 0.18879 0.18982 0.19550 0.19850 0.19951 0.20177 0.20300 0.20737 0.20932 0.21564 0.22028 0.22919 0.23111 0.23616 0.23831 0.24631 0.25813 0.26239 0.26744 0.27205 0.27585 0.27826 0.29028 0.29596 0.29761 0.29892 0.30545 0.31768 0.32241 0.32674 0.33286 0.35164 0.35507 0.36034 0.37373 0.37574 0.39774 0.40236 0.40457 0.41129 0.43366 0.44836 0.46305 0.46362 0.46704 0.46778 0.48318 0.49673 0.50573 0.50827 0.51651 0.52247 0.52818 0.53020 0.54269 0.54800 0.56836 0.59291 0.60439 0.61853 0.67534 0.68151 0.69395 0.72066 0.72448 0.73788 0.75235 0.76486 0.78190 0.80409 0.81487 0.82277 0.84055 0.85115 0.86039 0.86958 0.88567 0.89339 0.90827 0.93016 0.94364 0.95271 0.96208 0.98572 0.99532 1.01639 1.02830 1.04627 1.04985 1.05490 1.06554 1.07644 1.08313 1.09543 1.10282 1.12456 1.13746 1.14458 1.15155 1.16538 1.16958 1.17925 1.19491 1.20006 1.21142 1.24007 1.24351 1.25562 1.26716 1.27682 1.29113 1.30760 1.38491 1.39282 1.44870 1.48819 1.50006 1.51403 1.52822 1.63942 1.74993 4.68437 4.73719 4.85335 6.27421 22.45916 22.47960 22.49898 22.59775 22.60209 22.60424 22.61743 22.63167 22.67513 22.68386 22.68543 22.69338 22.70631 22.71050 31.54159 41.45320 41.51273 41.55481 166.63207 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 P O O O N 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 1.395474 -0.506856 -0.528004 -0.634802 -0.897034 0.486622 -0.085447 -0.093823 -0.085069 -0.504526 -0.514848 -0.576851 -0.451951 -0.451631 -0.449237 -0.243218 -0.249056 -0.653428 -0.653147 0.198824 0.196427 0.198809 0.255390 0.197094 0.211492 0.222763 0.200537 0.220676 0.202236 0.193755 0.193009 0.197275 0.194064 0.197464 0.355887 0.246896 0.207085 0.224197 0.224926 0.206078 0.228957 0.234734 0.205896 0.249486 0.232876 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 P O O O N C C C C C C C C C C C C C C 1.395474 -0.506856 -0.528004 -0.634802 -0.541146 0.486622 0.113377 0.102604 0.113739 -0.052042 -0.080593 -0.155638 -0.055960 -0.061347 -0.057709 0.210762 0.200067 0.016341 0.035110 0.00000 -7.28863288e-02 3.22144268e-01 -6.45176833e-01 2.15609907e+02 -5.66474107e-01 1.75148658e+02 -6.63240089e-01 2.42481746e+00 1.55165946e+02 -20.0229 -11.5818 -8.8946 -0.0007 0.0010 0.0017 10.0478 10.8720 24.8022 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 -17.4582 4.7841 24.4761 34.4050 43.5100 53.4120 99.4127 128.0858 155.0487 177.0747 200.6309 204.9015 231.4818 247.9073 275.7375 302.6973 306.5257 325.7738 349.8793 362.1452 386.6651 391.8867 394.3218 406.6894 418.1024 437.3358 442.2772 449.9973 487.1124 578.9566 615.5682 638.2362 640.7385 658.0944 706.0506 765.0749 801.8105 803.2460 806.8472 809.2399 839.9287 868.1887 872.8376 877.2021 879.8169 887.1293 936.1542 945.3316 949.7352 975.2627 979.5174 986.9191 1015.5879 1025.6722 1037.3151 1045.5347 1048.1355 1050.5961 1092.4882 1094.1737 1095.1837 1101.8257 1105.4805 1107.7506 1112.4075 1129.9693 1144.6272 1145.1593 1184.4175 1187.8524 1258.4212 1262.1140 1265.2308 1271.0649 1284.4057 1285.3720 1289.9874 1295.8034 1310.2288 1311.5183 1324.1786 1338.2125 1341.8781 1345.7390 1351.2271 1355.5709 1358.7185 1359.4886 1387.0905 1388.9992 1392.3602 1452.1595 1455.7243 1457.3724 1457.6560 1464.4571 1467.5617 1470.1071 1471.4143 1476.2814 1484.6119 1485.8004 1490.3157 2956.7291 2964.6903 2965.3364 2967.5314 2968.2960 2976.5743 2985.6111 2986.7309 2991.2896 2995.4072 2997.0662 3002.7495 3008.4372 3018.3893 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