Gaussian 09 GINC-KIMIK2065 CBGUSER 000183417 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.26069999999976 0 1 AuxInfo=1/0/N:24,25,26,12,13,10,11,23,18,16,22,21,9,20,19,14,15,17,8,4,5,6,7,2,3,1/E:(1,2,3)(4,5)(6,7)(22,23)/CRV:8.3,9.3,10.3,15.3,16.3,17.3,22.1,23.1/rA:55SOOOOO1O1NCCCCCC3C3C3CC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;;;s9;s9;s10;s11s12;s9;s2s14;s14;s8;s15;s3s16;s4;s2s20;s8s20;s18s19;s17;s17;s17;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s20;s21;s21;s22;s22;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19551.inp" -scrdir="/scratch/" chk=000183417.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183417 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 2 3 4 4 5 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 3 5 6 7 15 21 19 20 54 55 17 22 43 10 11 14 27 12 28 29 13 30 31 13 32 33 34 35 15 16 18 19 36 24 25 26 23 37 23 21 22 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 1.6932 1.6611 1.4172 1.4221 1.3801 1.4569 1.3901 1.4455 0.9757 0.9817 1.5026 1.4894 1.0297 1.5465 1.5465 1.5095 1.128 1.5363 1.112 1.1019 1.5401 1.1028 1.1034 1.5402 1.1058 1.1017 1.103 1.1036 1.4225 1.3927 1.3982 1.404 1.0962 1.5434 1.5398 1.5429 1.3985 1.087 1.3965 1.5402 1.5435 1.1153 1.1076 1.1022 1.1102 1.1218 1.0886 1.0944 1.1028 1.0933 1.0939 1.0973 1.0941 1.0942 1.0975 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 3 3 3 5 5 6 15 1 20 1 17 17 22 10 10 10 11 11 14 9 9 9 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 9 9 15 2 2 14 14 14 19 8 8 8 24 24 25 15 15 23 3 3 16 4 4 4 21 21 22 2 2 2 20 20 39 8 8 8 20 20 41 18 18 19 17 17 17 45 45 46 17 17 17 48 48 49 17 17 17 51 51 52 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 7 6 7 7 21 19 54 55 22 43 43 11 14 27 14 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 16 16 14 18 18 19 36 36 24 25 26 25 26 26 23 37 37 16 23 23 21 22 38 22 38 38 20 39 40 39 40 40 20 41 42 41 42 42 19 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 90.1597 110.1649 109.2192 109.5249 109.7393 123.0852 118.1092 119.5557 110.8249 115.577 115.539 110.4656 108.4601 106.0674 110.9687 109.5199 113.0451 108.9796 108.2076 106.6613 109.4455 111.9703 110.8098 111.6877 106.3058 107.6029 111.6951 109.8736 111.4008 110.5011 105.7911 106.9887 110.4444 111.4314 110.2976 111.4912 106.2347 107.5362 110.6223 111.0606 110.8362 110.6682 106.1579 119.7206 122.4315 117.8455 113.3678 123.983 122.5476 119.1385 120.0744 120.7869 112.7713 108.7494 106.2713 109.8178 109.3599 109.7922 119.0785 121.1068 119.808 120.5716 116.2862 123.0175 102.4948 109.2734 108.0301 114.9946 110.6616 110.8654 105.9381 110.5469 106.704 110.2842 112.1715 111.0186 107.0932 110.4985 113.0966 109.3785 110.1284 106.6312 118.3444 121.2698 120.3858 111.1224 111.969 112.1005 107.0213 107.0011 107.3336 111.2383 110.6334 112.0504 107.804 107.6142 107.3027 111.1424 110.9655 112.2248 107.4482 107.4147 107.4186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 6 7 21 21 15 15 15 1 1 54 54 54 22 22 22 43 43 43 17 17 17 43 43 43 11 11 11 14 14 14 27 27 27 10 10 10 14 14 14 27 27 27 10 10 11 11 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 16 16 9 9 15 15 2 2 14 14 14 14 36 36 8 8 8 25 25 25 26 26 26 8 8 8 24 24 24 26 26 26 8 8 8 24 24 24 25 25 25 15 15 37 37 3 3 16 16 4 4 4 22 22 22 38 38 38 4 4 4 21 21 21 38 38 38 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 5 5 5 15 15 21 21 21 19 19 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 55 55 55 14 18 20 39 40 16 23 21 22 38 24 25 26 24 25 26 20 41 42 20 41 42 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 15 16 15 16 15 16 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 2 18 2 18 19 36 19 36 23 37 23 37 3 23 3 23 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 19 44 19 44 18 44 18 44 2 39 40 2 39 40 2 39 40 8 41 42 8 41 42 8 41 42 171.1168 -77.9632 60.0995 -4.9126 -116.4277 105.6196 -152.0893 31.5 152.9715 33.4948 -87.3286 -57.1984 126.7402 -174.2558 63.3348 -57.3707 54.368 -67.6903 174.1727 -69.1978 168.7439 50.6069 160.5396 41.4897 -77.9574 -74.8473 166.1028 46.6557 22.7816 -97.1476 145.2398 -100.3551 139.7157 22.1031 140.246 20.3168 -97.2958 -15.5703 -138.1333 104.7866 106.2479 -16.3151 -133.3952 -133.3949 104.0421 -13.038 -104.7685 74.6662 136.2105 -44.3548 15.4137 -165.1516 -21.3805 98.6855 -143.4842 97.6644 -142.2696 -24.4393 -144.0161 -23.9501 93.8803 2.5099 123.6738 -118.7108 125.2542 -113.5819 4.0336 -117.4499 3.714 121.3295 11.6673 -109.3624 133.1336 -108.4928 130.4776 12.9735 133.7334 12.7038 -104.8003 5.059 -178.4717 -174.4014 2.0679 179.2365 -0.6027 -1.3188 178.8421 174.6402 -4.4214 -1.4505 179.4879 -175.7568 0.0313 4.0812 179.8692 173.8531 54.2347 -66.4655 -64.6925 175.6891 54.9889 55.8463 -63.7721 175.5277 -172.4868 -52.694 67.0025 63.6783 -176.5288 -56.8324 -56.5985 63.1944 -177.1092 173.1545 53.6524 -66.5373 -64.8451 175.6528 55.4631 55.7093 -63.7928 176.0175 0.0943 -179.9167 179.1684 -0.8427 176.5649 -3.4241 0.6093 -179.3797 -120.0587 -0.4096 123.8909 -1.6131 118.0361 -117.6635 124.9561 -115.3948 8.9057 -160.0482 -40.2775 76.5977 85.3762 -154.8532 -37.978 -41.0886 78.682 -164.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 330 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 55 55 55 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= 23871 NPrTT= 118973 LenC2= 19845 LenP2D= 59878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00233 0.00234 0.00242 0.00268 0.00411 0.00445 0.00507 0.00631 0.00756 0.00809 0.00988 0.01089 0.01134 0.01584 0.01833 0.01901 0.01934 0.01985 0.02046 0.02088 0.02108 0.02123 0.02127 0.02168 0.02345 0.02833 0.03060 0.03343 0.04038 0.04344 0.04452 0.04510 0.04595 0.04774 0.04811 0.04916 0.04929 0.05107 0.05295 0.05413 0.05426 0.05459 0.05471 0.05476 0.05498 0.05543 0.05592 0.05630 0.05817 0.05864 0.05898 0.06164 0.06565 0.06962 0.07085 0.07240 0.07403 0.07422 0.08776 0.08908 0.09450 0.09552 0.11150 0.11283 0.12274 0.12407 0.12993 0.13351 0.13600 0.15037 0.15312 0.15451 0.15682 0.15915 0.15989 0.15999 0.16003 0.16010 0.16016 0.16021 0.16025 0.16049 0.16090 0.16157 0.16203 0.16422 0.17352 0.19011 0.19362 0.20685 0.20820 0.22343 0.22799 0.23180 0.23831 0.24137 0.24632 0.24900 0.25252 0.25785 0.26056 0.26528 0.26681 0.27555 0.28096 0.28257 0.28316 0.28623 0.28831 0.29002 0.29439 0.29481 0.30832 0.31532 0.31943 0.32090 0.32444 0.32693 0.32859 0.32962 0.33110 0.33197 0.33301 0.33317 0.33359 0.33373 0.33409 0.33491 0.33517 0.33599 0.33984 0.33993 0.34235 0.34327 0.34342 0.34361 0.34397 0.34453 0.34516 0.34967 0.35268 0.35460 0.38032 0.38799 0.40226 0.42746 0.42877 0.43649 0.45281 0.45862 0.46993 0.47962 0.50424 0.50799 0.52220 0.58083 0.63962 1.10074 RFO step: Lambda=-1.72287974D-07. 1 2 0.00109203 0.00000084 0.00000074 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 4.48754 3.51894 3.06781 3.09911 2.60531 2.80723 2.50843 2.78163 1.87157 1.89822 2.83734 2.79143 1.94750 2.96672 2.94366 2.88005 2.08660 2.92851 2.09427 2.09039 2.96250 2.08805 2.08906 2.94859 2.08933 2.08727 2.08824 2.08735 2.72697 2.63784 2.70905 2.73775 2.06428 2.94398 2.92693 2.92491 2.63021 2.06580 2.73359 2.88307 2.93023 2.10205 2.08784 2.08853 2.09005 2.09909 2.06856 2.08957 2.09145 2.09007 2.08796 2.08633 2.08972 2.08656 2.08675 2.09320 1.45150 2.37732 1.74577 1.83597 1.88832 2.03864 2.09892 1.93513 1.91021 1.77446 2.07950 1.92257 1.92382 1.78524 1.92310 1.92366 2.00474 1.93903 1.88643 1.82061 1.89121 1.97154 1.92917 1.97047 1.87981 1.86851 1.96235 1.88776 1.96885 1.91554 1.85956 1.83101 1.93215 1.95210 1.91764 1.96137 1.87048 1.85125 1.92476 1.95732 1.94168 1.92640 1.86385 2.08594 2.15194 2.04406 2.00873 2.14373 2.13070 2.13424 2.10216 2.04650 1.95849 1.90945 1.85111 1.92234 1.91323 1.90754 2.08913 2.10173 2.09217 2.10902 2.10291 2.07121 1.85048 1.94898 1.93164 1.98291 1.85430 1.89342 1.88981 1.91340 1.89678 1.90932 1.91603 1.93784 1.92882 1.90407 1.98657 1.88317 1.88377 1.87407 2.09628 2.12592 2.06092 1.93623 1.93128 1.94212 1.88547 1.87950 1.88712 1.92322 1.92133 1.95690 1.89724 1.87174 1.89175 1.93222 1.92716 1.93830 1.89623 1.87856 1.88985 2.32673 -2.12638 0.45319 -0.05963 -2.43543 1.65684 3.14006 0.00734 3.07295 0.99107 -1.12980 -1.17376 1.95705 3.10516 0.93691 -1.17440 0.95631 -1.18276 3.04494 -1.29138 2.85273 0.79725 2.59270 0.52494 -1.56751 -1.44336 2.77206 0.67961 0.68351 -1.37213 2.82979 -1.45599 2.77155 0.69028 2.74678 0.69113 -1.39013 -0.49362 -2.66526 1.56951 1.58945 -0.58220 -2.63061 -2.54594 1.56560 -0.48281 -1.48639 1.59989 2.79227 -0.40464 0.61657 -2.58034 -0.61645 1.45123 -2.74729 1.41291 -2.80259 -0.71792 -2.76342 -0.69574 1.38893 0.12471 2.22900 -1.97942 2.29238 -1.88651 0.18825 -1.92023 0.18406 2.25882 0.30305 -1.79024 2.42711 -1.77441 2.41548 0.34965 2.42784 0.33454 -1.73129 -0.05157 3.08122 -3.14122 -0.00843 -3.06331 0.05195 0.02420 3.13946 3.10771 -0.01525 -0.02440 3.13583 3.12300 -0.00800 0.00694 -3.12406 3.12586 1.03333 -1.06514 -1.02557 -3.11810 1.06661 1.07389 -1.01864 -3.11712 -3.04875 -0.95635 1.15105 1.07394 -3.11684 -1.00945 -1.02894 1.06345 -3.11233 3.12386 1.02318 -1.07349 -1.04135 3.14115 1.04449 1.06710 -1.03358 -3.13025 0.04106 -3.11289 -3.11907 0.01017 3.12643 -0.00326 -0.02571 3.12779 -1.38404 0.70041 2.83089 0.76292 2.84737 -1.30533 2.84325 -1.35549 0.77500 2.98924 -1.21348 0.80665 0.89731 2.97777 -1.28528 -1.16053 0.91993 2.94006 0.00004 -0.00007 0.00006 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00006 0.00004 0.00002 -0.00007 0.00004 0.00002 0.00003 0.00004 0.00000 -0.00002 -0.00001 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-0.00008 0.00007 0.00000 0.00007 -0.00002 -0.00005 0.00005 -0.00002 -0.00004 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00005 0.00003 -0.00006 0.00003 0.00000 0.00008 -0.00008 -0.00012 0.00010 0.00022 0.00001 0.00006 -0.00027 -0.00003 0.00000 -0.00003 -0.00040 0.00040 0.00006 -0.00016 0.00022 -0.00005 -0.00010 0.00008 0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00003 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00164 0.00062 0.00129 -0.00289 -0.00277 -0.00287 -0.00049 -0.00058 -0.00077 -0.00026 -0.00032 0.00056 0.00048 0.00059 0.00059 0.00071 0.00013 0.00017 0.00013 -0.00035 -0.00032 -0.00036 -0.00067 -0.00059 -0.00073 -0.00011 -0.00003 -0.00017 0.00003 0.00006 0.00011 -0.00010 -0.00007 -0.00002 -0.00007 -0.00003 0.00001 -0.00020 -0.00039 -0.00039 -0.00003 -0.00022 -0.00022 -0.00014 -0.00032 -0.00032 -0.00050 -0.00058 -0.00053 -0.00061 -0.00046 -0.00054 0.00013 0.00000 0.00015 0.00006 -0.00008 0.00008 0.00001 -0.00013 0.00002 0.00031 0.00044 0.00051 0.00052 0.00065 0.00072 0.00053 0.00066 0.00073 -0.00030 -0.00043 -0.00037 -0.00036 -0.00048 -0.00043 -0.00033 -0.00045 -0.00040 0.00012 0.00021 0.00020 0.00028 0.00031 0.00010 0.00023 0.00002 -0.00031 -0.00049 -0.00040 -0.00058 -0.00069 -0.00061 -0.00049 -0.00041 0.00011 0.00009 0.00008 0.00005 0.00004 0.00003 0.00010 0.00008 0.00007 -0.00014 -0.00011 -0.00016 -0.00014 -0.00011 -0.00016 -0.00014 -0.00011 -0.00016 0.00011 0.00010 0.00009 0.00015 0.00013 0.00012 0.00015 0.00013 0.00012 0.00001 0.00002 0.00019 0.00020 0.00056 0.00054 0.00048 0.00046 0.00034 0.00008 0.00016 0.00039 0.00013 0.00021 0.00011 -0.00015 -0.00007 -0.00052 -0.00040 -0.00040 -0.00045 -0.00034 -0.00033 -0.00035 -0.00024 -0.00023 4.48887 3.51893 3.06782 3.09910 2.60525 2.80718 2.50829 2.78156 1.87155 1.89821 2.83729 2.79133 1.94748 2.96663 2.94371 2.88004 2.08661 2.92852 2.09425 2.09040 2.96250 2.08804 2.08906 2.94865 2.08930 2.08726 2.08823 2.08734 2.72705 2.63779 2.70908 2.73783 2.06428 2.94399 2.92691 2.92490 2.63018 2.06582 2.73363 2.88313 2.93026 2.10205 2.08786 2.08847 2.09007 2.09905 2.06856 2.08956 2.09142 2.09006 2.08797 2.08634 2.08973 2.08656 2.08674 2.09320 1.45129 2.37731 1.74588 1.83541 1.88870 2.03882 2.09878 1.93556 1.91039 1.77458 2.07969 1.92279 1.92389 1.78514 1.92326 1.92367 2.00484 1.93899 1.88632 1.82072 1.89111 1.97159 1.92914 1.97045 1.87980 1.86857 1.96244 1.88759 1.96892 1.91543 1.85959 1.83100 1.93227 1.95208 1.91747 1.96138 1.87055 1.85121 1.92485 1.95736 1.94177 1.92624 1.86384 2.08585 2.15202 2.04406 2.00880 2.14371 2.13064 2.13430 2.10214 2.04646 1.95852 1.90939 1.85111 1.92232 1.91321 1.90759 2.08916 2.10168 2.09220 2.10902 2.10299 2.07112 1.85036 1.94908 1.93187 1.98292 1.85436 1.89315 1.88977 1.91339 1.89675 1.90892 1.91644 1.93790 1.92867 1.90429 1.98652 1.88307 1.88384 1.87409 2.09632 2.12591 2.06089 1.93621 1.93126 1.94210 1.88550 1.87950 1.88714 1.92327 1.92136 1.95689 1.89722 1.87174 1.89169 1.93223 1.92719 1.93827 1.89622 1.87856 1.88986 2.32837 -2.12576 0.45449 -0.06252 -2.43820 1.65397 3.13956 0.00676 3.07219 0.99081 -1.13011 -1.17320 1.95753 3.10575 0.93750 -1.17370 0.95645 -1.18259 3.04507 -1.29173 2.85241 0.79689 2.59203 0.52435 -1.56824 -1.44348 2.77203 0.67944 0.68354 -1.37207 2.82990 -1.45610 2.77148 0.69026 2.74671 0.69110 -1.39012 -0.49382 -2.66565 1.56913 1.58941 -0.58242 -2.63082 -2.54608 1.56527 -0.48313 -1.48689 1.59931 2.79173 -0.40525 0.61610 -2.58089 -0.61632 1.45122 -2.74714 1.41297 -2.80267 -0.71785 -2.76341 -0.69587 1.38895 0.12503 2.22944 -1.97891 2.29290 -1.88586 0.18897 -1.91970 0.18472 2.25955 0.30275 -1.79067 2.42673 -1.77477 2.41500 0.34922 2.42751 0.33409 -1.73169 -0.05145 3.08143 -3.14103 -0.00815 -3.06301 0.05205 0.02443 3.13949 3.10740 -0.01574 -0.02480 3.13524 3.12231 -0.00861 0.00645 -3.12447 3.12597 1.03343 -1.06506 -1.02552 -3.11806 1.06664 1.07398 -1.01856 -3.11705 -3.04889 -0.95646 1.15089 1.07380 -3.11696 -1.00961 -1.02909 1.06334 -3.11249 3.12398 1.02327 -1.07340 -1.04120 3.14128 1.04461 1.06725 -1.03345 -3.13012 0.04106 -3.11287 -3.11888 0.01037 3.12699 -0.00271 -0.02523 3.12825 -1.38371 0.70048 2.83105 0.76331 2.84750 -1.30512 2.84336 -1.35564 0.77493 2.98873 -1.21389 0.80625 0.89687 2.97744 -1.28561 -1.16088 0.91969 2.93983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.005676 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.507291e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 2 3 4 4 5 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 3 5 6 7 15 21 19 20 54 55 17 22 43 10 11 14 27 12 28 29 13 30 31 13 32 33 34 35 15 16 18 19 36 24 25 26 23 37 23 21 22 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 2.3747 1.8621 1.6234 1.64 1.3787 1.4855 1.3274 1.472 0.9904 1.0045 1.5015 1.4772 1.0306 1.5699 1.5577 1.5241 1.1042 1.5497 1.1082 1.1062 1.5677 1.1049 1.1055 1.5603 1.1056 1.1045 1.1051 1.1046 1.4431 1.3959 1.4336 1.4488 1.0924 1.5579 1.5489 1.5478 1.3918 1.0932 1.4466 1.5257 1.5506 1.1124 1.1048 1.1052 1.106 1.1108 1.0946 1.1058 1.1067 1.106 1.1049 1.104 1.1058 1.1042 1.1043 1.1077 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 3 3 3 5 5 6 15 1 20 1 17 17 22 10 10 10 11 11 14 9 9 9 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 9 9 15 2 2 14 14 14 19 8 8 8 24 24 25 15 15 23 3 3 16 4 4 4 21 21 22 2 2 2 20 20 39 8 8 8 20 20 41 18 18 19 17 17 17 45 45 46 17 17 17 48 48 49 17 17 17 51 51 52 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 6 7 6 7 7 21 19 54 55 22 43 43 11 14 27 14 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 16 16 14 18 18 19 36 36 24 25 26 25 26 26 23 37 37 16 23 23 21 22 38 22 38 38 20 39 40 39 40 40 20 41 42 41 42 42 19 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 83.1648 136.2103 100.0253 105.1931 108.193 116.8053 120.2594 110.8748 109.447 101.669 119.1468 110.1553 110.227 102.2869 110.1856 110.2177 114.8632 111.0981 108.0847 104.3135 108.3582 112.9608 110.5334 112.8997 107.7051 107.0576 112.4341 108.1605 112.8069 109.7525 106.5448 104.9093 110.704 111.8472 109.8726 112.3785 107.1708 106.0688 110.2809 112.1464 111.25 110.3747 106.7909 119.5153 123.2972 117.1158 115.0915 122.8266 122.0799 122.283 120.445 117.2557 112.2129 109.4033 106.0606 110.1419 109.6202 109.2937 119.6982 120.4205 119.8727 120.838 120.4878 118.6714 106.0247 111.6683 110.6751 113.6121 106.2433 108.4849 108.278 109.6295 108.6774 109.396 109.7805 111.0301 110.5135 109.0952 113.8222 107.8978 107.9318 107.3764 120.1078 121.8065 118.0821 110.9378 110.6541 111.275 108.0296 107.6876 108.1238 110.1923 110.084 112.122 108.7039 107.2431 108.389 110.7082 110.4182 111.0567 108.6457 107.6338 108.2804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 6 7 3 6 7 21 21 15 15 15 1 1 54 54 54 22 22 22 43 43 43 17 17 17 43 43 43 11 11 11 14 14 14 27 27 27 10 10 10 14 14 14 27 27 27 10 10 11 11 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 16 16 9 9 15 15 2 2 14 14 14 14 36 36 8 8 8 25 25 25 26 26 26 8 8 8 24 24 24 26 26 26 8 8 8 24 24 24 25 25 25 15 15 37 37 3 3 16 16 4 4 4 22 22 22 38 38 38 4 4 4 21 21 21 38 38 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 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 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 3 3 5 5 5 15 15 21 21 21 19 19 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 19 55 55 55 14 18 20 39 40 16 23 21 22 38 24 25 26 24 25 26 20 41 42 20 41 42 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 15 16 15 16 15 16 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 2 18 2 18 19 36 19 36 23 37 23 37 3 23 3 23 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 19 44 19 44 18 44 18 44 2 39 40 2 39 40 2 39 40 8 41 42 8 41 42 8 41 133.312 -121.8326 25.9661 -3.4165 -139.5399 94.93 179.912 0.4205 176.0672 56.7842 -64.7325 -67.2517 112.1306 177.9123 53.6811 -67.2882 54.7927 -67.7671 174.4621 -73.9905 163.4496 45.6788 148.5509 30.0769 -89.8118 -82.6987 158.8273 38.9386 39.1622 -78.6173 162.1348 -83.4221 158.7983 39.5504 157.3786 39.5991 -79.6488 -28.2823 -152.7083 89.9266 91.0685 -33.3575 -150.7226 -145.8719 89.7022 -27.663 -85.1637 91.6669 159.9851 -23.1843 35.3266 -147.8428 -35.3201 83.1493 -157.408 80.9539 -160.5768 -41.134 -158.3325 -39.8631 79.5796 7.1455 127.7125 -113.4123 131.3439 -108.0891 10.7861 -110.0213 10.5457 129.4209 17.3636 -102.5734 139.0629 -101.666 138.3971 20.0334 139.1049 19.168 -99.1957 -2.9549 176.5408 -179.9788 -0.4831 -175.5149 2.9766 1.3865 179.878 178.0584 -0.8739 -1.3981 179.6696 178.9348 -0.4586 0.3977 -178.9956 179.0985 59.2056 -61.0282 -58.7608 -178.6538 61.1124 61.5292 -58.3638 -178.5976 -174.6802 -54.7946 65.9503 61.5325 -178.5819 -57.837 -58.9541 60.9315 -178.3236 178.9842 58.6238 -61.5062 -59.6647 179.9749 59.8449 61.1404 -59.22 -179.3499 2.3524 -178.3556 -178.7095 0.5825 179.1315 -0.1866 -1.473 179.209 -79.2998 40.1303 162.1983 43.712 163.1421 -74.7898 162.9062 -77.6637 44.4043 171.271 -69.5275 46.2175 51.4123 170.6139 -73.6412 -66.4935 52.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 358.26069999999976 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-0.01085 0.00373 0.00585 -0.00389 0.00301 0.00645 0.01212 -0.01003 -0.00137 -0.02678 -0.00342 0.18619 0.36449 0.16203 -0.06389 -0.04587 -0.47981 -0.16223 1.00212 -0.63503 -0.20409 -0.48302 -0.24978 0.43487 -0.07880 0.17521 0.03984 0.04633 -0.10397 0.05924 -0.09091 0.00728 -0.01156 0.00537 0.08886 -0.02466 -0.08723 -0.19128 -0.17226 0.16485 -0.09522 -0.12059 0.06426 -0.03784 -0.04849 -0.00080 -0.07359 0.00220 -0.08810 0.04893 0.01159 -0.04503 -0.02610 -0.01640 -0.05302 -0.05749 0.06866 -0.01501 0.02078 -0.00360 -0.05471 0.00921 -0.00490 -0.00730 0.01311 0.02087 -0.03514 -0.02647 0.03858 0.02792 0.03093 0.02111 0.02323 0.00015 -0.01877 0.02859 0.05343 -0.05306 0.04860 0.00635 0.01396 0.03239 -0.04122 -0.14753 0.00599 -0.04695 0.03805 -0.06914 0.06123 -0.16577 0.00309 0.12739 -0.08700 0.07967 0.01940 0.00307 -0.03474 -0.06652 0.04306 0.00847 0.02156 0.04381 -0.06027 0.00320 0.13451 0.04286 0.02930 0.01206 -0.00322 0.07039 0.01203 0.09353 0.12502 0.07128 0.10224 0.08536 0.05985 -0.06296 -0.11482 -0.09807 0.15478 0.03790 0.10398 0.06746 0.13445 -0.00833 -0.15626 -0.25327 -0.02631 -0.13404 -0.14823 -0.26069 0.20855 -0.28780 0.25211 -0.84022 -0.07341 0.62683 -0.81250 0.32733 0.35046 -0.02362 0.12424 0.12563 -0.27948 -0.21534 -0.01321 -0.54502 -0.89837 0.74053 0.44479 -0.01464 0.11516 -0.06755 0.13303 0.10654 -0.05128 0.15175 -0.03199 -0.03689 -0.09035 0.21074 0.15686 -0.03718 -0.23176 0.02427 0.03630 0.04792 0.12226 -0.00596 0.10009 -0.01706 -0.01941 0.04962 -0.00216 -0.01543 -0.02402 0.02245 0.02771 -0.02099 0.02321 -0.01199 0.01010 -0.00947 -0.00156 -0.03022 0.02770 0.03228 0.03639 -0.12124 -0.18330 -0.09346 -0.05610 0.09057 0.01580 0.02072 0.00251 0.05162 0.11960 0.01550 -0.16117 -0.24181 -0.15510 -0.13094 0.02361 0.00369 -0.04992 -0.00139 -0.00056 0.00062 0.00072 -0.00727 -0.00227 0.00027 0.00074 0.00175 -0.00024 0.00267 0.00101 -0.00028 -0.00327 0.00041 0.00480 0.00143 0.00640 0.00005 -0.06382 -0.00995 -0.00743 -0.00045 0.01776 -0.01203 -0.01136 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -3.9861 1.1591 2.5081 4.8500 -169.2257 -164.4372 -165.2141 2.2283 14.2800 -6.9064 -2.9334 1.8551 1.0782 2.2283 14.2800 -6.9064 -152.3954 19.5754 3.1833 -39.0641 68.7718 124.1430 -30.3797 -3.2251 29.5400 -15.4518 -13111.9192 -1851.9397 -2759.6027 643.5547 701.6685 595.6004 401.5504 278.7421 448.0753 -2581.2070 -2405.9215 -708.8151 123.4497 127.0472 131.5814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.26069999999976 AuxInfo=1/0/N:24,25,26,12,13,10,11,23,18,16,22,21,9,19,20,14,15,17,8,3,4,2;5,6,7,1/E:(1,2,3)(4,5)(6,7);(2,3)/CRV:8.3,9.3,10.3,14.3,16.3,17.3,20.1;2.1,3.1,4.3/rA:55S3OO1OOO1O1NCCCCCC3C3C3CC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s9;s9;s10;s11s12;s9;s2s14;s14;s8;s15;s3s16;s4;s2s20;s8s20;s18s19;s17;s17;s17;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s20;s21;s21;s22;s22;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819275 0.0880612 0.0832945 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= 308 309 309 310 310 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 118973 LenC2= 19684 LenP2D= 58927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 304 304 306 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1604.65011752939 -1604.33530185113 0.314815678260 -1605.01127158914 -0.675969738003 -1602.50097428573 2.510297303411 -1605.39189645387 -2.890922168148 -1605.46508186769 -0.073185413819 -1605.53394153420 -0.068859666508 -1605.53629804297 -0.002356508770 -1605.53658443475 -0.000286391778 -1605.53660631078 -0.000021876029 -1605.53660833923 -0.000002028456 -1605.53647243553 0.000135903708 -1605.53647886963 -0.000006434102 -1605.53647365712 0.000005212505 -1605.53648023564 -0.000006578518 -1605.53648044535 -0.000000209705 -1605.53648044850 -0.000000003152 -1605.53648044859 -0.000000000094 -1605.53648044884 -0.000000000252 -1605.53648044880 0.000000000043 -1605.53648045 20 1.601135784480e+03 -9.233285874863e+03 3.292785129367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56824399e+00 4.56038746e-01 9.86748525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043333824 0.029043437 0.126192685 -0.001276004 -0.000861784 0.000819598 -0.003463255 0.005640799 0.052234011 0.012389888 0.007745091 0.023669673 0.058716444 0.010440818 0.006728279 0.006266305 -0.201800956 -0.076381087 -0.062702765 0.157183509 -0.126236668 -0.001825365 0.011664697 0.000902280 -0.014118372 -0.001565206 0.011432569 -0.009635961 -0.003889234 -0.007700579 -0.000789738 0.006743329 0.006278045 0.006828255 -0.003189227 -0.009756559 0.005393880 0.011338999 -0.004689459 -0.006178820 -0.003122030 0.003339479 0.000844592 0.005631463 -0.012404336 0.005309578 0.005719801 -0.002897780 0.001468476 -0.007066622 -0.000906213 -0.001073528 -0.003855235 0.005761507 -0.013607827 -0.001638561 0.004619478 -0.005411483 0.000110039 0.008436738 -0.004093153 -0.007462428 -0.009109343 -0.000451452 -0.009063863 -0.006564576 0.000892487 -0.002920986 0.001864416 0.001335660 0.000631655 -0.003416689 -0.002043372 -0.003985339 0.000606274 -0.004445214 -0.000748558 0.002483198 0.017756211 -0.000696684 -0.008049610 0.009758294 0.000186967 -0.000221243 -0.000538993 -0.002072201 0.000162780 0.000130698 -0.000795714 0.001475015 -0.001690339 0.000278806 -0.000119889 0.000296885 -0.000375790 0.000452972 -0.000531569 -0.000161347 -0.002362076 -0.000652080 0.001401569 -0.000512101 0.001224508 0.000668572 -0.000701837 0.000165356 -0.000425254 0.003041498 -0.002251487 -0.003221242 0.002534316 0.002227670 0.002723689 -0.009031593 -0.003468810 0.000071606 -0.000595654 -0.002119063 -0.003455838 0.005179889 -0.000893729 -0.006208316 -0.000081995 -0.010344369 -0.003418331 0.006432872 0.001431529 -0.001327694 -0.002020084 0.002892346 -0.001593101 0.000743892 -0.004768989 0.003324028 -0.005870281 -0.004833462 -0.001759339 0.000804079 0.001015457 0.005194989 0.006937194 -0.002687348 0.003860912 -0.005973184 -0.001376959 -0.005031326 0.001278819 0.001122385 0.005864775 0.004116316 -0.003513576 0.004309491 -0.004989377 -0.002126280 -0.003117413 0.003772311 0.008453742 -0.001357165 -0.002514847 -0.011136484 0.005174274 0.001753303 -0.005204624 0.001233469 0.009053572 0.201800956 0.027051278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.66640576748 -1605.66644448647 -0.000038718988 -1605.66629097887 0.000153507595 -1605.66642819998 -0.000137221108 -1605.66642455650 0.000003643481 -1605.66644919743 -0.000024640934 -1605.66644999170 -0.000000794273 -1605.66645007453 -0.000000082830 -1605.66645007962 -0.000000005086 -1605.66645008014 -0.000000000520 -1605.66645008036 -0.000000000220 -1605.66645008029 0.000000000074 -1605.66645008 12 1.598752258871e+03 -9.071076818598e+03 3.213916157103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.263111 -18.843779 -18.789724 -18.783937 -18.779375 -18.774497 -18.773205 -13.998512 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29.115122 29.117965 29.118458 29.119287 29.118696 29.118975 22.048576 15.955187 15.955540 15.957090 15.958822 15.962615 15.953662 15.953592 15.953959 15.957682 15.952488 15.957664 15.957715 15.957748 15.956203 15.955635 15.956733 15.958714 15.957614 18.406007 17.468109 17.472978 17.480278 2.543128 2.587361 2.523533 2.618251 2.766767 2.899361 1.709484 1.589595 1.379128 1.595671 1.548424 1.622701 1.837136 1.487737 1.457088 1.437179 1.337736 1.458522 3.030919 1.650527 1.696807 1.566522 1.425027 1.364941 1.351735 1.468019 1.364572 1.380600 1.360639 1.734712 1.510647 1.506253 1.221899 1.168156 1.192798 1.406401 1.592202 1.323617 1.327032 2.429729 1.133537 1.278055 1.347767 1.403541 1.289724 1.377060 1.395005 1.476712 1.116385 1.909898 1.358997 1.360170 1.192100 2.079013 1.846445 1.340785 1.345512 1.451891 1.504893 1.507887 1.304053 1.374811 1.373316 1.852357 1.190594 2.178258 2.146327 1.648496 2.240167 2.161273 2.378455 2.465831 2.229355 1.743835 2.521204 3.244776 1.539533 1.922937 3.171115 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1.598752258871D+03 PT25524S 2017-10-15T18:23:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74096 1.22751 0.97470 1.00742 1.20244 0.20979 1.79805 1.80158 1.79829 0.20848 0.20756 0.20864 0.72952 0.76228 0.72466 0.44959 0.23356 0.38710 1.13224 0.85942 0.93625 0.90574 1.02754 1.30579 1.12918 0.21889 0.44750 0.32793 1.13236 0.85926 0.93909 0.94872 1.05549 1.34069 1.04707 0.31708 0.52121 0.37479 1.13231 0.85950 0.94261 0.90541 1.12346 1.22372 1.11139 0.36016 0.42922 0.38104 1.13232 0.85945 0.94178 0.93480 1.07085 1.31979 1.07228 0.41941 0.52919 0.32544 1.13257 0.85892 0.97277 0.99562 1.20223 0.98381 1.22134 0.42921 0.26223 0.39262 1.13255 0.85896 0.96804 1.00271 1.17280 1.07815 1.16251 0.41773 0.32390 0.36217 1.15944 0.83086 0.83493 0.81004 1.05198 1.03131 0.93969 0.23397 0.29699 0.14097 1.17428 0.81384 0.72023 0.64165 0.90726 0.85514 0.87425 0.14217 0.00853 0.05700 1.17431 0.81407 0.72558 0.63700 0.90872 0.91126 0.83856 0.16309 0.21104 0.07354 1.17429 0.81415 0.72535 0.63322 0.91189 0.86379 0.88835 0.22450 0.13409 0.14184 1.17429 0.81424 0.72585 0.61297 0.90440 0.85922 0.90092 0.19636 0.10658 0.17066 1.17430 0.81425 0.72667 0.60024 0.91935 0.89529 0.84874 0.23797 0.15403 0.08297 1.17436 0.81374 0.75623 0.41229 0.92304 0.85315 0.82374 -0.19646 -0.02371 0.07963 1.17438 0.81377 0.77072 0.33430 0.76740 0.90704 0.88581 -0.00073 0.05887 0.11474 1.17428 0.81388 0.74504 0.58654 0.93216 0.87131 0.85255 0.09727 0.20284 0.21846 1.17445 0.81408 0.73825 0.44216 0.84916 0.85041 0.82820 0.02899 -0.00388 0.00524 1.17428 0.81406 0.74742 0.52378 0.92310 0.87101 0.86312 0.00501 0.17726 0.22591 1.17434 0.81394 0.76551 0.30905 0.72971 0.92978 0.91329 -0.04669 -0.02879 0.09532 1.17447 0.81393 0.74685 0.56963 0.92025 0.85981 0.76094 0.16135 0.07128 0.02957 1.17441 0.81405 0.75180 0.62756 0.86595 0.93653 0.79264 0.08395 0.17664 0.10807 1.17433 0.81402 0.73144 0.66817 0.93449 0.86944 0.82409 0.18085 0.14989 0.07659 1.17433 0.81403 0.74900 0.57111 0.93055 0.86164 0.84418 0.11373 0.16966 0.18322 1.17423 0.81418 0.72474 0.70115 0.91092 0.89544 0.91614 0.18265 0.18482 0.21039 1.17424 0.81424 0.72799 0.67530 0.88122 0.92389 0.91520 0.15613 0.22810 0.20980 1.17423 0.81422 0.72639 0.69782 0.92159 0.90359 0.89506 0.22897 0.20123 0.18383 0.51076 0.25746 0.52057 0.27710 0.51590 0.24682 0.51680 0.24804 0.51768 0.25252 0.51570 0.24855 0.51707 0.25600 0.51779 0.25657 0.51704 0.25305 0.50854 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74127 1.22703 0.98101 1.00375 1.21181 0.57474 1.79279 1.79372 1.79940 0.21012 0.20984 0.20959 0.63779 0.65210 0.71849 0.35030 0.34182 0.48711 1.13232 0.85933 0.94464 0.91256 1.01585 1.20229 1.21246 0.19304 0.37110 0.40019 1.13263 0.85903 0.97571 0.90552 1.04718 1.27955 0.99809 0.27171 0.46600 0.39647 1.13236 0.85946 0.94589 0.92016 1.12939 1.14418 1.16141 0.36236 0.36309 0.42618 1.13266 0.85917 0.96651 0.96856 1.08052 1.17360 1.07632 0.46863 0.49190 0.36193 1.13291 0.85884 0.98903 1.01231 1.17539 1.00202 1.06128 0.47077 0.38454 0.41397 1.13287 0.85891 0.98073 1.01783 1.00499 1.10914 1.13363 0.38988 0.44714 0.46210 1.15936 0.83098 0.82686 0.80050 0.94411 1.15070 0.94629 0.13827 0.40999 0.14292 1.17432 0.81402 0.72238 0.62324 0.89198 0.84767 0.88328 0.10815 0.05609 0.09729 1.17436 0.81413 0.72687 0.63413 0.89055 0.91623 0.82943 0.14364 0.23280 0.06879 1.17432 0.81417 0.72275 0.65290 0.89023 0.88500 0.87369 0.17228 0.20161 0.12526 1.17430 0.81420 0.72231 0.64808 0.86000 0.90303 0.89395 0.10569 0.16834 0.17769 1.17432 0.81428 0.72487 0.61786 0.90994 0.89270 0.84399 0.19370 0.17206 0.08630 1.17439 0.81380 0.75648 0.43221 0.91081 0.87840 0.79684 -0.17892 -0.08203 0.11699 1.17449 0.81376 0.77858 0.38644 0.77047 0.91972 0.82263 -0.00517 0.02616 0.11944 1.17441 0.81381 0.75718 0.58973 0.92968 0.88759 0.78519 0.15849 0.16270 0.20704 1.17448 0.81409 0.73801 0.45131 0.83056 0.87214 0.81205 0.03313 0.00825 0.01440 1.17431 0.81407 0.74924 0.53519 0.92848 0.88261 0.82937 0.04346 0.10298 0.23599 1.17446 0.81394 0.77710 0.33676 0.82668 0.89960 0.80174 0.00539 0.00384 0.14261 1.17447 0.81393 0.74408 0.56549 0.90824 0.83114 0.79725 0.15515 0.05050 0.04876 1.17441 0.81404 0.75118 0.62748 0.81762 0.85799 0.91620 0.06935 0.12916 0.17047 1.17431 0.81422 0.73019 0.65179 0.94697 0.87680 0.81631 0.18923 0.17488 0.04846 1.17443 0.81395 0.75748 0.59377 0.90764 0.90473 0.78045 0.06302 0.15983 0.18542 1.17427 0.81427 0.72520 0.69603 0.91790 0.87358 0.90937 0.23033 0.14758 0.20025 1.17427 0.81427 0.72654 0.68485 0.87142 0.91940 0.91298 0.14277 0.22666 0.21027 1.17426 0.81425 0.72513 0.70480 0.91173 0.89847 0.89508 0.22146 0.18734 0.18677 0.51544 0.22809 0.51458 0.27992 0.51644 0.27292 0.51513 0.25948 0.51608 0.25884 0.51106 0.20420 0.51497 0.26715 0.51644 0.26521 0.51536 0.25120 0.51077 0.20149 0.51460 0.22355 0.51290 0.28158 0.50946 0.23921 0.50959 0.24996 0.51696 0.27664 0.51072 0.25292 0.50493 0.22132 0.50905 0.22549 0.50971 0.27363 0.51071 0.27167 0.51275 0.27179 0.50981 0.27624 0.50942 0.26162 0.51330 0.28628 0.51010 0.27588 0.50934 0.25948 0.51040 0.28122 0.48870 0.16572 0.47131 0.14735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.057320 -0.243780 -0.331911 -0.444478 -0.579809 -0.501060 -0.537204 -0.349968 -0.218442 -0.430929 -0.512203 -0.467587 -0.430011 0.381029 0.193478 -0.465832 0.251594 -0.295706 0.217883 -0.089014 -0.327908 -0.423171 -0.340719 -0.688779 -0.683423 -0.719288 0.256475 0.205508 0.210635 0.225386 0.225083 0.284743 0.217879 0.218351 0.233438 0.287742 0.261846 0.205515 0.251327 0.240445 0.206396 0.236366 0.273755 0.265456 0.216661 0.217620 0.215459 0.213941 0.228966 0.200425 0.214020 0.231184 0.208379 0.345582 0.381338 0.00000 -4.52070767e+00 9.32183264e-01 2.13762541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.4905 2.3694 5.4333 12.9293 -186.4109 -163.2512 -174.2084 14.3514 20.3108 -14.1760 -11.7874 11.3723 0.4151 14.3514 20.3108 -14.1760 -378.9922 48.4714 61.4125 -45.5590 127.0286 167.6495 -89.5441 17.3614 55.0764 -50.2436 -13334.3599 -2331.6854 -3195.0293 908.3444 1222.9320 611.6152 -41.5923 771.4772 -30.9098 -2655.9920 -2694.4441 -906.8187 -110.7046 306.1817 258.8437 0 -1605.6664501 5.833E-9 2.001E-5 -8.7636242,8.4550144,0.3086099,10.6699356,15.1005567,-10.5395208 C01 [X(C18H29N1O6S1)] -4.5207077 0.9321833 2.1376254 @ 0.000008879 0.000104658 -0.000000708 0.000000159 0.000005753 0.000002008 -0.000045668 0.000013776 0.000019077 0.000005467 0.000006074 0.000002217 -0.000027277 -0.000103488 0.000021999 0.000064820 -0.000031929 -0.000011807 -0.000031120 0.000011947 0.000000501 -0.000018332 0.000039567 -0.000008646 -0.000015862 -0.000031243 -0.000036288 0.000013486 0.000006945 0.000024436 0.000009449 -0.000012634 -0.000014047 -0.000009417 -0.000021966 -0.000020807 0.000004743 0.000032499 0.000008085 0.000030590 0.000001385 0.000009069 -0.000023627 -0.000008955 0.000006588 -0.000022843 0.000001657 0.000009596 0.000038591 -0.000025856 0.000024451 0.000012499 0.000012915 -0.000010301 0.000074077 -0.000015667 0.000011202 0.000016646 0.000012960 -0.000006492 0.000004342 -0.000012342 -0.000033127 -0.000006832 -0.000029609 -0.000026427 -0.000026788 0.000017901 0.000018803 0.000006413 0.000014260 -0.000012678 -0.000012936 -0.000010622 -0.000001366 0.000000325 -0.000006168 0.000000362 -0.000006573 0.000007744 0.000008379 0.000000575 0.000004885 0.000001197 0.000006631 0.000006879 -0.000003483 -0.000010454 0.000018772 -0.000002839 -0.000013226 -0.000003532 -0.000008905 0.000012793 0.000008001 0.000007919 -0.000000213 0.000000406 0.000005073 0.000005428 -0.000002384 -0.000004091 -0.000008999 -0.000012299 -0.000004552 -0.000002499 0.000010345 0.000005110 -0.000001304 -0.000001481 0.000010483 -0.000019121 -0.000002082 -0.000019243 -0.000026904 0.000005908 0.000013856 0.000035008 0.000004148 0.000005315 -0.000001378 0.000004199 0.000007612 -0.000007111 0.000010181 -0.000009075 -0.000011620 -0.000014995 0.000021724 -0.000002918 0.000004135 0.000010728 0.000000441 -0.000016709 0.000002179 -0.000009440 -0.000008091 0.000002586 -0.000003274 -0.000009933 -0.000006248 -0.000000591 -0.000007557 0.000002304 0.000002433 -0.000004750 -0.000000922 -0.000001321 -0.000003973 -0.000009737 0.000007011 -0.000006417 0.000000953 0.000003278 -0.000002005 -0.000000447 0.000003804 -0.000004696 0.000001753 0.000003428 0.000004396 0.000005123 -0.000003663 0.000039087 -0.000018450 358.26069999999976 AuxInfo=1/0/N:24,25,26,12,13,10,11,23,18,16,22,21,9,19,20,14,15,17,8,3,4,2;5,6,7,1/E:(1,2,3)(4,5)(6,7);(2,3)/CRV:8.3,9.3,10.3,14.3,16.3,17.3,20.1;2.1,3.1,4.3/rA:55S3OO1OOO1O1NCCCCCC3C3C3CC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s9;s9;s10;s11s12;s9;s2s14;s14;s8;s15;s3s16;s4;s2s20;s8s20;s18s19;s17;s17;s17;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s20;s21;s21;s22;s22;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000183417 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H29NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.26069999999976 0 1 AuxInfo=1/0/N:24,25,26,12,13,10,11,23,18,16,22,21,9,19,20,14,15,17,8,3,4,2;5,6,7,1/E:(1,2,3)(4,5)(6,7);(2,3)/CRV:8.3,9.3,10.3,14.3,16.3,17.3,20.1;2.1,3.1,4.3/rA:55S3OO1OOO1O1NCCCCCC3C3C3CC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s9;s9;s10;s11s12;s9;s2s14;s14;s8;s15;s3s16;s4;s2s20;s8s20;s18s19;s17;s17;s17;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s20;s21;s21;s22;s22;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20892.inp" -scrdir="/scratch/" chk=000183417-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183417 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000429 0.000086 0.086873 0.023327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.047931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2652.7419868166 326 752 326 104 104 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 55 55 55 1.00e+00 60 F C18H29NO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.26069999999976 AuxInfo=1/0/N:24,25,26,12,13,10,11,23,18,16,22,21,9,19,20,14,15,17,8,3,4,2;5,6,7,1/E:(1,2,3)(4,5)(6,7);(2,3)/CRV:8.3,9.3,10.3,14.3,16.3,17.3,20.1;2.1,3.1,4.3/rA:55S3OO1OOO1O1NCCCCCC3C3C3CC3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s9;s9;s10;s11s12;s9;s2s14;s14;s8;s15;s3s16;s4;s2s20;s8s20;s18s19;s17;s17;s17;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s18;s20;s21;s21;s22;s22;s8;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2819275 0.0880612 0.0832945 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= 23871 NPrTT= 118973 LenC2= 19684 LenP2D= 58927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.08D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 305 305 308 308 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1604.75010172595 -1604.87915782504 -0.129056099089 -1590.69261695695 14.186540868086 -1604.76545461439 -14.072837657434 -1604.04327032260 0.722184291789 -1605.59788272784 -1.554612405244 -1605.58044334210 0.017439385748 -1604.52262399900 1.057819343097 -1604.52267207778 -0.000048078779 -1599.13528157158 5.387390506202 -1587.47493893064 11.660342640937 -1604.57038147881 -17.095442548170 -1600.51186307080 4.058518408014 -1605.26182806858 -4.749964997787 -1605.32682385265 -0.064995784061 -1605.48751793706 -0.160694084410 -1605.60306686791 -0.115548930850 -1605.61872465674 -0.015657788838 -1605.65343909410 -0.034714437352 -1605.65121611936 0.002222974741 -1605.66569712648 -0.014481007126 -1605.66614300747 -0.000445880992 -1605.66614038626 0.000002621210 -1605.66630621105 -0.000165824783 -1605.66637812741 -0.000071916364 -1605.66638567491 -0.000007547498 -1605.66638966899 -0.000003994078 -1605.66638991143 -0.000000242447 -1605.66638999548 -0.000000084051 -1605.66639000446 -0.000000008976 -1605.66639000416 0.000000000300 -1605.66639000558 -0.000000001421 -1605.66639000585 -0.000000000275 -1605.66639000589 -0.000000000035 -1605.66639001 34 1.598752485797e+03 -9.071076723301e+03 3.213915860682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.08D+04 1.72D+02. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.06D+04 2.07D+01. 165 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.23D+01 9.34D-01. 165 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 5.35D-02 3.23D-02. 96 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.94D-05 3.81D-04. 9 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.31D-09 2.59D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.48D-13 5.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 768 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 630.698 30.401 260.374 32.957 7.697 226.381 2874.106 765.757 962.680 489.746 263.101 586.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13906.400S 2017-10-15T19:21:25.000+02:00 -88.26314 -18.84378 -18.78973 -18.78394 -18.77938 -18.77450 -18.77322 -13.99851 -10.01447 -9.98886 -9.98688 -9.98142 -9.95516 -9.94833 -9.94522 -9.94467 -9.94218 -9.93283 -9.91782 -9.90153 -9.89708 -9.89538 -9.89489 -9.89488 -9.88806 -9.88273 -7.85455 -5.87506 -5.87421 -5.86887 -1.02111 -0.97145 -0.95274 -0.94775 -0.89533 -0.87549 -0.84317 -0.80859 -0.76485 -0.74632 -0.71950 -0.71114 -0.67431 -0.64575 -0.64195 -0.64044 -0.63012 -0.62683 -0.59593 -0.59116 -0.56853 -0.54640 -0.52338 -0.51357 -0.50444 -0.50216 -0.48985 -0.47309 -0.45835 -0.45132 -0.43885 -0.43587 -0.43516 -0.42941 -0.42501 -0.42149 -0.41101 -0.40850 -0.40470 -0.39561 -0.38810 -0.38735 -0.38030 -0.37531 -0.37017 -0.36380 -0.35699 -0.35583 -0.34728 -0.34411 -0.34192 -0.33303 -0.33102 -0.32898 -0.32381 -0.30974 -0.30674 -0.30289 -0.29978 -0.29842 -0.29473 -0.29260 -0.29042 -0.28292 -0.27094 -0.26226 -0.25893 -0.25433 -0.24577 -0.24275 -0.23461 -0.22870 -0.21124 -0.18989 -0.18119 -0.07748 -0.06542 -0.04982 -0.01314 0.00388 0.01469 0.03435 0.03996 0.06198 0.06520 0.07032 0.07280 0.07732 0.07893 0.08782 0.09481 0.09610 0.10238 0.10392 0.10760 0.11238 0.11385 0.11641 0.12191 0.12585 0.12911 0.13492 0.13906 0.14282 0.14656 0.15068 0.15235 0.15864 0.16231 0.16610 0.16951 0.17305 0.17627 0.18332 0.18993 0.19196 0.19546 0.20129 0.20861 0.21250 0.21785 0.22125 0.23110 0.23460 0.23563 0.23991 0.24223 0.25261 0.25802 0.26087 0.26594 0.26695 0.27691 0.28170 0.28622 0.28790 0.29116 0.29263 0.30109 0.30689 0.31170 0.32541 0.32917 0.33142 0.33739 0.34493 0.34861 0.35164 0.35641 0.36089 0.36460 0.36868 0.37185 0.37463 0.38002 0.38681 0.39530 0.39919 0.40163 0.40931 0.41279 0.41841 0.42907 0.43923 0.44205 0.44572 0.44727 0.45175 0.46049 0.46711 0.47106 0.47289 0.48389 0.50132 0.50375 0.50623 0.51249 0.52519 0.52755 0.55026 0.55823 0.56406 0.56930 0.58151 0.58794 0.60163 0.61270 0.62398 0.63550 0.64414 0.64461 0.65236 0.66290 0.69100 0.70673 0.70920 0.71804 0.72683 0.74858 0.75452 0.76970 0.77178 0.79474 0.80256 0.80695 0.82326 0.83498 0.84232 0.86444 0.86919 0.87869 0.90080 0.91571 0.92531 0.92890 0.93518 0.94260 0.94852 0.96334 0.97067 0.97192 0.97798 0.98274 0.99029 1.01379 1.01506 1.02754 1.04500 1.05097 1.05283 1.06104 1.07461 1.08951 1.09220 1.10398 1.11219 1.12219 1.12965 1.13891 1.15045 1.15224 1.17849 1.18740 1.20237 1.21487 1.22577 1.25304 1.26840 1.27386 1.27946 1.28736 1.30229 1.32352 1.33922 1.35032 1.37616 1.38439 1.41589 1.45673 1.47492 1.52866 1.57622 1.58829 1.70237 1.71505 1.82164 5.02212 5.05469 5.11561 7.13683 22.28080 22.45373 22.50442 22.50655 22.52793 22.54170 22.57305 22.61776 22.62119 22.62663 22.62822 22.63493 22.64064 22.65629 22.67877 22.68857 22.71039 22.76217 31.51835 41.38159 41.39722 41.45622 41.48322 41.52193 41.55656 191.33027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.057201 -0.243822 -0.331860 -0.444397 -0.579778 -0.501036 -0.537155 -0.349942 -0.218015 -0.431301 -0.512191 -0.467516 -0.429869 0.381109 0.193399 -0.465628 0.251624 -0.295730 0.217710 -0.089331 -0.327617 -0.423041 -0.340831 -0.688850 -0.683314 -0.719319 0.256374 0.205550 0.210669 0.225327 0.225031 0.284730 0.217875 0.218292 0.233390 0.287712 0.261849 0.205577 0.251293 0.240383 0.206377 0.236379 0.273724 0.265478 0.216656 0.217636 0.215467 0.213901 0.228939 0.200391 0.214030 0.231185 0.208379 0.345573 0.381330 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 26 S O O O O O O N C C C C C C C C C C C C C C C C C C 1.057201 -0.243822 -0.331860 -0.098823 -0.198449 -0.501036 -0.537155 -0.076217 0.038359 -0.015082 -0.061833 0.035090 0.021813 0.381109 0.193399 -0.177915 0.251624 -0.033882 0.217710 0.116246 0.164059 0.019715 -0.075353 -0.039091 -0.040083 -0.065725 0.00000 4.85597289e+00 1.24559102e+00 8.61608184e-01 6.30697744e+02 3.04011867e+01 2.60373648e+02 3.29567370e+01 7.69743949e+00 2.26380569e+02 -13.2519 -6.5259 -0.0020 -0.0010 -0.0004 2.6167 4.5290 15.8716 22.6937 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.9801 15.5387 22.3067 25.5520 27.3294 33.8909 44.2312 63.7974 68.1501 76.0434 88.9722 99.9877 109.5891 117.5276 127.7007 154.1809 161.5574 166.0850 178.7412 200.6655 215.2748 229.3646 237.3580 246.4400 252.0248 257.7481 266.9440 280.7605 286.7486 300.9410 320.8249 334.5872 361.4144 366.8889 373.0560 381.5495 402.3389 415.6925 439.4367 452.1737 471.4969 473.3603 495.8722 503.0753 521.1783 555.2546 583.0312 596.3252 641.8612 667.5354 687.5886 728.6774 738.1312 754.4468 769.3156 782.8437 801.0175 809.8139 832.5039 837.4227 879.0146 882.9939 887.7291 893.0380 894.1640 901.3546 904.7816 908.8748 921.8899 931.4228 942.4516 943.3171 957.2534 970.1318 1009.9452 1018.6386 1025.7771 1040.8339 1059.3757 1064.1664 1069.3309 1076.4461 1085.8984 1094.9426 1114.0481 1136.2074 1139.9652 1175.1845 1188.4615 1195.3076 1210.1562 1215.6044 1217.5087 1234.9498 1236.0358 1244.0490 1245.3184 1252.7859 1273.1487 1283.1767 1290.4644 1294.6789 1306.4447 1309.9769 1328.8009 1334.5981 1348.7438 1353.9020 1369.9339 1374.1650 1377.3648 1395.9042 1404.0526 1431.2260 1443.1172 1445.4790 1453.4971 1458.7696 1461.7748 1463.3925 1470.8815 1473.7849 1476.7800 1481.7858 1483.3964 1486.4755 1493.7858 1496.3815 1516.4290 1598.7656 2949.5279 2961.2477 2968.1005 2974.9954 2977.6426 2982.9149 2996.5301 3000.3473 3006.3442 3011.8710 3035.4547 3038.6534 3040.6173 3046.6572 3062.2109 3063.6044 3067.2821 3069.8585 3075.8223 3078.5632 3081.2172 3089.8557 3096.2545 3157.7803 3178.3664 3184.6279 3421.9942 3434.2257 3567.7272 4.6118 4.9460 3.2441 8.5036 3.2813 5.5699 8.0726 4.6523 4.0617 3.9579 4.7588 3.1789 4.5039 4.8585 4.0327 2.9421 1.2809 3.4966 4.5677 5.3512 1.5536 4.5912 1.3430 1.5004 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