Gaussian 09 GINC-KIMIK2030 CBGUSER 000269818 EM64L-G09RevD.01 17-Mar-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 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,21,22,17,18,11,12,7,8,5,6,9,10,15,16,13,14,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:58O1O1NNCCCCCCCCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5;s4s6;s7;s8;s3;s4;s13;s14;s11;s12;s1s13s16;s2s14s15;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s17;s17;s18;s18;s21;s22;s21;s22;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7141.inp" -scrdir="/scratch/" chk=000269818.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 000269818 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 19 20 9 13 41 10 14 42 7 9 25 26 8 10 27 28 11 29 30 12 31 32 33 34 35 36 17 37 38 18 39 40 15 19 16 20 20 21 19 22 23 43 44 24 45 46 47 49 51 48 50 52 53 54 55 56 57 58 1.2217 1.2237 1.4869 1.3647 1.0177 1.4817 1.3639 1.0317 1.5349 1.5336 1.1081 1.1082 1.5341 1.5359 1.109 1.1087 1.5342 1.1081 1.1081 1.5345 1.1078 1.1078 1.1177 1.1178 1.1168 1.1151 1.5354 1.1071 1.1071 1.5353 1.1073 1.1073 1.3825 1.5393 1.3749 1.5489 1.4385 1.4968 1.4495 1.4969 1.5268 1.1078 1.1078 1.5268 1.1078 1.1078 1.097 1.1051 1.097 1.0973 1.0967 1.105 1.096 1.0959 1.096 1.096 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 9 9 13 10 10 14 7 7 7 9 9 25 8 8 8 10 10 27 5 5 5 11 11 29 6 6 6 12 12 31 3 3 3 5 5 33 4 4 4 6 6 35 7 7 7 17 17 37 8 8 8 18 18 39 3 3 15 4 4 16 13 13 20 14 14 19 11 11 11 23 23 43 12 12 12 24 24 45 1 1 13 2 2 14 15 15 15 47 47 49 16 16 16 48 48 50 17 17 17 53 53 54 18 18 18 56 56 57 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 41 41 14 42 42 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 15 19 19 16 20 20 20 21 21 19 22 22 23 43 44 43 44 44 24 45 46 45 46 46 13 16 16 14 15 15 47 49 51 49 51 51 48 50 52 50 52 52 53 54 55 54 55 55 56 57 58 57 58 58 124.9067 116.3202 118.7672 126.4518 116.4066 117.1361 110.2911 109.6405 109.6525 110.51 110.4873 106.1753 110.5966 109.8459 109.7637 110.2272 110.4415 105.86 111.3108 109.9526 109.9533 109.8805 109.8793 105.7139 111.2119 110.0202 110.0305 109.7576 109.7706 105.9133 110.117 109.4823 109.4949 111.1331 111.1747 105.3235 109.9421 109.6503 109.427 110.2505 110.4662 107.0557 111.3537 110.0655 110.0661 109.7214 109.7204 105.7618 111.4037 110.0587 110.0482 109.7419 109.7419 105.6884 120.9264 118.9197 120.1537 128.9728 110.8099 120.217 121.7435 122.4613 115.7952 121.5369 124.1946 114.2643 111.6674 109.8981 109.8974 109.7039 109.7035 105.8022 111.6304 109.9179 109.9154 109.6824 109.681 105.8497 118.0439 123.7875 118.1685 116.4435 125.48 118.0759 111.8731 110.7624 111.8468 106.4072 109.2066 106.4596 111.912 111.4805 111.0192 109.2835 106.5022 106.374 111.143 111.672 111.6713 107.3597 107.3586 107.4008 111.1704 111.6776 111.6754 107.3599 107.3585 107.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 41 41 41 9 9 41 41 14 14 14 42 42 42 10 10 42 42 9 9 9 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 19 19 3 3 15 15 4 4 20 20 4 4 16 16 13 13 21 21 13 13 13 20 20 20 14 14 22 22 14 14 14 19 19 19 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 33 34 5 33 34 15 19 15 19 6 35 36 6 35 36 16 20 16 20 11 29 30 11 29 30 11 29 30 3 33 34 3 33 34 3 33 34 12 31 32 12 31 32 12 31 32 4 35 36 4 35 36 4 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 20 21 20 21 1 16 1 16 19 22 19 22 2 15 2 15 2 14 2 14 47 49 51 47 49 51 1 13 1 13 48 50 52 48 50 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 -179.4122 -56.942 58.0573 1.4951 123.9653 -121.0354 -179.1453 0.7483 -0.0731 179.8205 167.9276 46.5599 -70.5806 -12.9492 -134.3169 108.5426 1.3827 -178.8192 -177.7349 2.0632 179.9969 57.9949 -58.0023 58.0874 -63.9146 -179.9118 -58.1141 179.884 63.8868 179.9757 58.4839 -58.4889 -58.6303 179.8779 62.9051 58.5816 -62.9102 -179.883 -179.9371 58.2366 -58.0873 58.1713 -63.655 -179.9789 -57.8314 -179.6577 64.0184 179.979 -59.0132 59.1105 -58.3538 62.6539 -179.2224 58.2718 179.2795 -62.5968 -179.9988 58.0943 -58.0928 -57.9551 -179.8619 63.9509 57.9575 -63.9494 179.8635 -179.9652 58.073 -58.0106 -57.9863 -179.9481 63.9684 58.0339 -63.9279 179.9886 179.9992 -58.0204 58.0198 -57.8946 64.0857 -179.874 57.8931 179.8734 -64.0863 -179.9922 -58.0503 58.0694 -57.8472 64.0947 -179.7856 57.8761 179.818 -64.0623 -178.8531 1.1627 1.2546 -178.7295 -2.6404 177.2463 177.254 -2.8593 -178.588 2.201 1.6304 -177.5806 -2.7467 176.9609 177.0716 -3.2207 -178.6418 1.6796 1.3433 -178.3352 60.1919 178.7277 -62.6875 -119.7931 -1.2573 117.3274 -178.8076 1.3128 0.4765 -179.4031 -57.9895 64.7497 -176.842 122.7481 -114.5127 3.8956 -179.9991 60.1386 -60.1386 57.9088 -61.9535 177.7693 -57.9081 -177.7703 61.9524 -179.9934 60.1215 -60.1117 57.9291 -61.956 177.8108 -57.92 -177.805 61.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 348 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 15732 LenP2D= 47145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.31D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00187 0.00260 0.00296 0.00299 0.00301 0.00311 0.00315 0.00328 0.00361 0.00374 0.00411 0.00415 0.00556 0.00779 0.00842 0.01060 0.01201 0.01472 0.01607 0.01737 0.01809 0.01893 0.02162 0.02651 0.03428 0.03433 0.03447 0.03473 0.03486 0.03493 0.03538 0.03646 0.04124 0.04292 0.04463 0.04556 0.04773 0.04778 0.04782 0.04789 0.04809 0.04813 0.04822 0.04844 0.05351 0.05463 0.05491 0.05491 0.05554 0.05558 0.06984 0.07012 0.07371 0.07450 0.08174 0.08232 0.08371 0.08387 0.08392 0.08397 0.08401 0.08405 0.08933 0.08995 0.12090 0.12127 0.12236 0.12244 0.12247 0.12253 0.12258 0.12260 0.12530 0.12566 0.15322 0.15800 0.15920 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16004 0.16007 0.16017 0.16122 0.16219 0.21009 0.21838 0.21880 0.21902 0.21907 0.21908 0.21909 0.21911 0.21944 0.22059 0.22302 0.22712 0.22911 0.24782 0.25006 0.25035 0.25119 0.25882 0.26830 0.27777 0.28915 0.28936 0.28969 0.28993 0.29023 0.29034 0.29075 0.29377 0.29719 0.29973 0.31502 0.31773 0.31798 0.32083 0.32509 0.32698 0.32736 0.32763 0.32797 0.32800 0.32804 0.32824 0.32830 0.32834 0.32837 0.32838 0.32839 0.32887 0.32892 0.32905 0.32912 0.32982 0.33122 0.33236 0.33461 0.33834 0.33849 0.34012 0.34034 0.34116 0.34122 0.34129 0.34129 0.34134 0.34188 0.34251 0.34804 0.37768 0.41721 0.42638 0.44717 0.45344 0.47281 0.49723 0.51916 0.57728 0.59938 0.76742 0.94321 RFO step: Lambda=-1.17462875D-08. 1 2 0.00124798 0.00000069 0.00000060 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 A104 A105 A106 A107 A108 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 2.43655 2.44321 2.79890 2.59568 1.93506 2.77819 2.58377 1.96057 2.91925 2.91350 2.09882 2.09796 2.91888 2.91481 2.09467 2.09690 2.91977 2.09660 2.09656 2.92027 2.09731 2.09783 2.08723 2.08825 2.08703 2.09715 2.92125 2.09799 2.09807 2.92130 2.09749 2.09761 2.65514 2.87890 2.64738 2.90323 2.71363 2.86261 2.74786 2.87502 2.91756 2.09601 2.09592 2.91765 2.09629 2.09604 2.09728 2.08137 2.09731 2.09161 2.08446 2.08248 2.08901 2.09098 2.09090 2.08902 2.09069 2.09080 2.27850 1.99839 2.00616 2.28921 2.05991 1.93352 1.95253 1.90476 1.90696 1.91450 1.91533 1.86777 1.95980 1.91491 1.90871 1.90628 1.90753 1.86414 1.97467 1.90691 1.90835 1.90761 1.90734 1.85515 1.97170 1.90976 1.91053 1.90639 1.90537 1.85654 1.90911 1.91850 1.91688 1.93756 1.93521 1.84587 1.92065 1.92171 1.92794 1.91566 1.90546 1.87177 1.97408 1.91001 1.91001 1.90543 1.90534 1.85518 1.97512 1.90821 1.90942 1.90624 1.90605 1.85494 2.08506 2.07827 2.11985 2.25491 1.90941 2.11886 2.08208 2.12966 2.07143 2.07419 2.18682 2.02216 1.97114 1.90527 1.90504 1.91191 1.91234 1.85449 1.97063 1.90565 1.90541 1.91141 1.91220 1.85494 2.06887 2.12849 2.08582 2.04545 2.15222 2.08552 1.96058 1.90043 1.96005 1.87824 1.88248 1.87864 1.95890 1.96609 1.88910 1.88729 1.86793 1.89097 1.94587 1.93723 1.93774 1.88106 1.88099 1.87816 1.94590 1.93699 1.93769 1.88126 1.88106 1.87816 3.13576 -1.01584 1.00812 0.01287 2.14446 -2.11476 -3.12001 0.02228 0.00281 -3.13808 2.93317 0.81928 -1.24482 -0.24784 -2.36173 1.85735 -0.01942 3.12441 -3.12379 0.02003 -3.13017 1.02362 -1.00006 1.03112 -1.09828 -3.12196 -1.00571 -3.13511 1.12440 -3.10998 1.05308 -0.99341 -0.99371 -3.11383 1.12287 1.05356 -1.06656 -3.11305 -3.10978 1.04554 -0.98265 1.05006 -1.07781 -3.10600 -0.98917 -3.11705 1.13795 -3.13800 -1.02049 1.02651 -1.00973 1.10778 -3.12840 1.02392 3.14142 -1.09476 -3.13087 1.02387 -1.00253 -1.00186 -3.13031 1.12647 1.02164 -1.10681 -3.13321 -3.12670 1.02759 -0.99717 -0.99693 -3.12583 1.13260 1.02646 -1.10243 -3.12719 -3.13887 -1.00754 1.01260 -1.00786 1.12347 -3.13957 1.01336 -3.13849 -1.11835 -3.13001 -0.99938 1.02171 -1.00001 1.13062 -3.13147 1.02177 -3.13079 -1.10970 3.13905 0.00082 -0.00326 -3.14150 -0.00407 3.13793 3.13824 -0.00294 -3.13643 0.00109 0.00269 3.14022 -0.01164 3.13066 3.13198 -0.00891 -3.13195 0.00889 0.00640 -3.13595 1.06185 3.14053 -1.06382 -2.07640 0.00228 2.08111 -3.13814 0.00304 0.00714 -3.13487 -1.28465 0.85058 2.94100 1.85299 -2.29497 -0.20455 3.13946 1.04212 -1.04613 1.01186 -1.08548 3.10945 -1.01611 -3.11345 1.08149 -3.14070 1.04504 -1.04303 1.01510 -1.08235 3.11277 -1.01304 -3.11050 1.08462 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00006 0.00007 0.00007 0.00006 -0.00025 -0.00026 -0.00028 -0.00026 -0.00027 -0.00029 -0.00031 -0.00032 -0.00034 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00012 0.00012 0.00011 0.00009 0.00009 0.00008 0.00011 0.00011 0.00010 -0.00033 -0.00032 -0.00035 -0.00032 -0.00031 -0.00034 -0.00030 -0.00028 -0.00031 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 -0.00013 -0.00016 -0.00013 -0.00015 -0.00018 -0.00015 -0.00013 -0.00015 -0.00013 -0.00063 -0.00039 -0.00032 -0.00008 0.00035 0.00037 0.00005 0.00006 -0.00004 0.00001 -0.00024 -0.00019 -0.00017 -0.00019 -0.00001 -0.00003 0.00029 0.00031 0.00005 0.00007 0.00042 0.00038 0.00047 0.00066 0.00062 0.00071 0.00023 0.00022 0.00019 0.00018 -0.00049 -0.00056 -0.00053 -0.00045 -0.00051 -0.00049 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 0.00007 0.00006 0.00007 -0.00026 -0.00026 -0.00024 -0.00023 -0.00024 -0.00021 -0.00027 -0.00028 -0.00025 2.43654 2.44320 2.79887 2.59572 1.93506 2.77820 2.58382 1.96056 2.91925 2.91355 2.09881 2.09796 2.91890 2.91483 2.09466 2.09689 2.91977 2.09660 2.09655 2.92027 2.09731 2.09782 2.08723 2.08825 2.08706 2.09713 2.92126 2.09799 2.09807 2.92132 2.09748 2.09760 2.65511 2.87885 2.64735 2.90324 2.71363 2.86265 2.74790 2.87504 2.91757 2.09601 2.09592 2.91767 2.09628 2.09604 2.09729 2.08136 2.09730 2.09160 2.08445 2.08247 2.08900 2.09098 2.09090 2.08901 2.09069 2.09080 2.27855 1.99838 2.00612 2.28924 2.05988 1.93352 1.95256 1.90474 1.90698 1.91447 1.91531 1.86780 1.95983 1.91490 1.90869 1.90628 1.90747 1.86418 1.97466 1.90689 1.90837 1.90760 1.90734 1.85516 1.97169 1.90977 1.91051 1.90640 1.90536 1.85656 1.90908 1.91853 1.91691 1.93754 1.93517 1.84591 1.92056 1.92174 1.92800 1.91568 1.90541 1.87180 1.97407 1.91001 1.91001 1.90543 1.90534 1.85519 1.97511 1.90821 1.90942 1.90624 1.90605 1.85496 2.08505 2.07822 2.11991 2.25488 1.90939 2.11891 2.08206 2.12969 2.07144 2.07416 2.18691 2.02210 1.97113 1.90526 1.90503 1.91191 1.91233 1.85451 1.97060 1.90564 1.90541 1.91141 1.91222 1.85497 2.06893 2.12846 2.08580 2.04548 2.15221 2.08549 1.96058 1.90039 1.95998 1.87823 1.88248 1.87875 1.95886 1.96608 1.88908 1.88727 1.86799 1.89100 1.94586 1.93722 1.93773 1.88108 1.88100 1.87816 1.94590 1.93695 1.93767 1.88129 1.88109 1.87817 3.13604 -1.01557 1.00846 0.01312 2.14468 -2.11447 -3.12004 0.02195 0.00282 -3.13837 2.93429 0.82041 -1.24378 -0.24660 -2.36048 1.85851 -0.01948 3.12453 -3.12397 0.02004 -3.13023 1.02357 -1.00012 1.03109 -1.09829 -3.12198 -1.00577 -3.13515 1.12434 -3.10989 1.05317 -0.99333 -0.99364 -3.11376 1.12293 1.05363 -1.06650 -3.11299 -3.11002 1.04528 -0.98293 1.04980 -1.07809 -3.10629 -0.98948 -3.11737 1.13761 -3.13800 -1.02050 1.02652 -1.00972 1.10778 -3.12838 1.02395 3.14145 -1.09471 -3.13075 1.02398 -1.00243 -1.00177 -3.13022 1.12655 1.02175 -1.10670 -3.13311 -3.12703 1.02727 -0.99751 -0.99725 -3.12613 1.13227 1.02617 -1.10272 -3.12750 -3.13884 -1.00751 1.01265 -1.00782 1.12351 -3.13953 1.01341 -3.13845 -1.11830 -3.13014 -0.99954 1.02158 -1.00016 1.13045 -3.13162 1.02164 -3.13094 -1.10983 3.13842 0.00043 -0.00359 -3.14158 -0.00371 3.13830 3.13829 -0.00288 -3.13647 0.00111 0.00245 3.14003 -0.01181 3.13047 3.13197 -0.00893 -3.13166 0.00920 0.00645 -3.13588 1.06227 3.14091 -1.06336 -2.07574 0.00290 2.08182 -3.13790 0.00326 0.00733 -3.13469 -1.28514 0.85002 2.94046 1.85255 -2.29548 -0.20504 3.13955 1.04220 -1.04605 1.01195 -1.08540 3.10955 -1.01604 -3.11338 1.08156 -3.14096 1.04477 -1.04327 1.01487 -1.08258 3.11256 -1.01332 -3.11077 1.08437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004966 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.651594e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 19 20 9 13 41 10 14 42 7 9 25 26 8 10 27 28 11 29 30 12 31 32 33 34 35 36 17 37 38 18 39 40 15 19 16 20 20 21 19 22 23 43 44 24 45 46 47 49 51 48 50 52 53 54 55 56 57 58 1.2894 1.2929 1.4811 1.3736 1.024 1.4702 1.3673 1.0375 1.5448 1.5418 1.1106 1.1102 1.5446 1.5425 1.1084 1.1096 1.5451 1.1095 1.1094 1.5453 1.1099 1.1101 1.1045 1.1051 1.1044 1.1098 1.5459 1.1102 1.1103 1.5459 1.1099 1.11 1.405 1.5234 1.4009 1.5363 1.436 1.5148 1.4541 1.5214 1.5439 1.1092 1.1091 1.544 1.1093 1.1092 1.1098 1.1014 1.1098 1.1068 1.103 1.102 1.1055 1.1065 1.1065 1.1055 1.1063 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 A108 9 9 13 10 10 14 7 7 7 9 9 25 8 8 8 10 10 27 5 5 5 11 11 29 6 6 6 12 12 31 3 3 3 5 5 33 4 4 4 6 6 35 7 7 7 17 17 37 8 8 8 18 18 39 3 3 15 4 4 16 13 13 20 14 14 19 11 11 11 23 23 43 12 12 12 24 24 45 1 1 13 2 2 14 15 15 15 47 47 49 16 16 16 48 48 50 17 17 17 53 53 54 18 18 18 56 56 57 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 41 41 14 42 42 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 15 19 19 16 20 20 20 21 21 19 22 22 23 43 44 43 44 44 24 45 46 45 46 46 13 16 16 14 15 15 47 49 51 49 51 51 48 50 52 50 52 52 53 54 55 54 55 55 56 57 58 57 58 58 130.5483 114.4993 114.9448 131.1618 118.0241 110.7825 111.8719 109.1345 109.2609 109.6927 109.7405 107.0154 112.2884 109.716 109.3608 109.2219 109.2934 106.8071 113.1403 109.2577 109.3406 109.2977 109.2826 106.2922 112.9703 109.421 109.4652 109.2278 109.1696 106.372 109.3842 109.9221 109.8292 111.0138 110.8791 105.7608 110.045 110.1057 110.4627 109.7593 109.1747 107.2444 113.1063 109.4355 109.4356 109.1732 109.168 106.2941 113.1662 109.3325 109.4015 109.2195 109.2088 106.28 119.4654 119.0759 121.4587 129.1969 109.4014 121.4016 119.2945 122.0208 118.6844 118.8424 125.2957 115.8615 112.9377 109.1638 109.1506 109.5442 109.5688 106.2546 112.9086 109.1855 109.1722 109.516 109.5609 106.2801 118.5373 121.9538 119.5089 117.1955 123.3129 119.4916 112.3332 108.8866 112.3024 107.6155 107.8581 107.6379 112.2366 112.6486 108.2376 108.1338 107.0247 108.3445 111.49 110.9952 111.0244 107.7769 107.7727 107.6105 111.4916 110.9814 111.0214 107.7885 107.7767 107.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 41 41 41 9 9 41 41 14 14 14 42 42 42 10 10 42 42 9 9 9 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 19 19 3 3 15 15 4 4 20 20 4 4 16 16 13 13 21 21 13 13 13 20 20 20 14 14 22 22 14 14 14 19 19 19 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 33 34 5 33 34 15 19 15 19 6 35 36 6 35 36 16 20 16 20 11 29 30 11 29 30 11 29 30 3 33 34 3 33 34 3 33 34 12 31 32 12 31 32 12 31 32 4 35 36 4 35 36 4 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 20 21 20 21 1 16 1 16 19 22 19 22 2 15 2 15 2 14 2 14 47 49 51 47 49 51 1 13 1 13 48 50 52 48 50 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 179.6656 -58.2033 57.7612 0.7374 122.8685 -121.167 -178.7635 1.2767 0.1608 -179.7989 168.0582 46.9414 -71.323 -14.2002 -135.3171 106.4185 -1.1126 179.0154 -178.9802 1.1477 -179.3455 58.6489 -57.2994 59.0788 -62.9267 -178.8751 -57.6227 -179.6283 64.4234 -178.1889 60.337 -56.9181 -56.9353 -178.4094 64.3355 60.3646 -61.1095 -178.3645 -178.177 59.9048 -56.3016 60.1641 -61.7541 -177.9605 -56.6755 -178.5938 65.1999 -179.7939 -58.4698 58.815 -57.8532 63.4709 -179.2444 58.6661 179.9902 -62.725 -179.3855 58.6632 -57.441 -57.4024 -179.3537 64.5421 58.5359 -63.4154 -179.5196 -179.1465 58.8766 -57.1334 -57.1197 -179.0966 64.8934 58.8121 -63.1648 -179.1748 -179.8442 -57.7279 58.0175 -57.7461 64.3703 -179.8844 58.0614 -179.8223 -64.0769 -179.3363 -57.2602 58.5397 -57.2961 64.78 -179.4202 58.5429 -179.381 -63.5812 179.8542 0.0468 -0.1871 -179.9944 -0.233 179.7903 179.8081 -0.1686 -179.7045 0.0627 0.1541 179.9213 -0.6672 179.3736 179.449 -0.5103 -179.4473 0.5093 0.3665 -179.6769 60.8395 179.9391 -60.9526 -118.969 0.1306 119.2389 -179.8019 0.174 0.4093 -179.6148 -73.6047 48.7344 168.5067 106.1686 -131.4922 -11.72 179.878 59.7093 -59.9388 57.9755 -62.1933 178.1586 -58.2186 -178.3873 61.9645 -179.9486 59.8763 -59.7612 58.1612 -62.014 178.3485 -58.0431 -178.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 300.2261999999998 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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 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.0927 0.6529 0.3342 0.7393 -118.4284 -158.0944 -148.3406 11.7831 -1.7224 0.2891 23.1927 -16.4732 -6.7194 11.7831 -1.7224 0.2891 21.3797 -12.4660 102.1546 -20.7902 -8.5775 21.6944 1.1595 -9.3147 39.5382 -2.9927 -26368.3013 -2297.0486 -341.9122 17.4366 -60.4719 85.8724 11.1769 -30.9036 3.9311 -4761.6195 -4434.2353 -418.1209 14.2436 -8.9876 2.2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,21,22,17,18,11,12,7,8,5,6,9,10,15,16,13,14,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:58O1O1NNCCCCCCCCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5;s4s6;s7;s8;s3;s4;s13;s14;s11;s12;s1s13s16;s2s14s15;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s17;s17;s18;s18;s21;s22;s21;s22;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7759322 0.0507088 0.0478622 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= 275 275 276 276 277 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 15545 LenP2D= 46587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.41D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 266 270 271 271 271 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.43304874308 -1040.65017464231 -0.217125899233 -1040.77349216297 -0.123317520658 -1039.90169278470 0.871799378269 -1040.99051974301 -1.088826958304 -1041.06550497587 -0.074985232867 -1041.07502356837 -0.009518592496 -1041.07628933189 -0.001265763522 -1041.07733828331 -0.001048951413 -1041.07740923655 -0.000070953246 -1041.07715845989 0.000250776664 -1041.07716340358 -0.000004943690 -1041.07715606933 0.000007334250 -1041.07716503089 -0.000008961564 -1041.07716628330 -0.000001252409 -1041.07716630135 -0.000000018050 -1041.07716630226 -0.000000000909 -1041.07716630234 -0.000000000075 -1041.07716630238 -0.000000000041 -1041.07716630 19 1.036587612127e+03 -6.327084375647e+03 2.297258483456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. -3.64586949e-02 2.56854996e-01 1.31499294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039957702 0.073118547 -0.008376468 0.047101525 -0.071036864 0.002861726 -0.005211024 0.017330591 -0.002170614 0.008209032 0.011844330 -0.000320330 0.004702132 0.000308068 -0.000177887 -0.004460557 0.001939651 -0.000553958 -0.000421870 -0.003594316 0.000388301 0.000819216 -0.004145744 0.000556828 -0.000397851 -0.000006048 -0.000203269 -0.003469420 -0.002739642 0.001680817 0.000696702 0.005232203 -0.000658434 -0.000156482 0.004998260 -0.000956290 0.009248888 0.003322581 -0.000094024 -0.002551579 -0.023542546 0.002598340 0.008215520 -0.012891807 0.000279645 -0.005953520 0.012401191 -0.000559797 -0.000919715 0.000437888 -0.000019374 0.000970838 0.000196809 0.000057897 0.033978949 -0.075194876 0.008623911 -0.033632760 0.074975742 -0.003671353 0.001376565 -0.009512452 0.000421689 -0.000444294 0.017447486 0.000024836 -0.005213718 0.003936034 -0.000084254 0.005553553 0.003368751 0.000187625 0.000043693 0.000003074 -0.002063867 0.000352379 0.000533212 0.001876310 -0.001433408 0.001455027 0.000450572 -0.000478664 0.000440154 -0.001957673 -0.000189353 -0.000797892 -0.001128661 0.000009328 -0.000500778 0.001334220 -0.000230776 0.000029398 0.001543952 0.000295175 -0.000542511 -0.001404736 -0.004139999 -0.005665048 -0.005316272 -0.003258847 -0.004027061 0.007169994 0.006247104 -0.008664056 -0.004961521 0.002753044 -0.001063946 0.004012838 0.000181581 0.000216343 0.002116991 -0.000148043 -0.000311528 -0.002137743 0.000209371 -0.000306512 -0.002030896 -0.000404743 0.000580920 0.001870515 0.000044337 -0.004047241 0.000497500 -0.008811837 -0.000415881 0.000031815 0.000911858 -0.000332358 0.001041010 0.000775306 -0.000602926 -0.001038414 -0.000669267 -0.000563108 -0.001152075 -0.001050989 -0.000074163 0.001010341 -0.007240068 -0.002220050 -0.004367216 0.001118481 0.003971406 0.000624402 0.000460599 0.003482342 -0.000215504 0.004685403 0.002374845 -0.003565114 -0.006462950 -0.001411078 0.005727657 -0.001227110 -0.004162981 -0.000046125 -0.004858340 0.004792674 -0.000233837 -0.000109630 -0.003047208 0.006135572 -0.000967996 -0.004450954 -0.005109722 0.005145589 0.004433656 -0.000113661 0.001047647 -0.004793018 -0.004657512 -0.000681306 -0.002506589 0.006221295 0.075194876 0.013387687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1041.09963091750 -1041.09963110441 -0.000000186905 -1041.09962960405 0.000001500356 -1041.09991392870 -0.000284324643 -1041.09991757833 -0.000003649630 -1041.09990225827 0.000015320060 -1041.09991786387 -0.000015605607 -1041.09991896325 -0.000001099374 -1041.09991896821 -0.000000004964 -1041.09991896896 -0.000000000747 -1041.09991896906 -0.000000000102 -1041.09991896904 0.000000000015 -1041.09991897 12 1.035636634115e+03 -6.279689249079e+03 2.274041679726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.734744 -18.730274 -14.038718 -14.023916 -9.971087 -9.970044 -9.961568 -9.955348 -9.938781 -9.930512 -9.904007 -9.903785 -9.901352 -9.899138 -9.898289 -9.896407 -9.892121 -9.891863 -9.891809 -9.891144 -9.888507 -9.881675 -9.881549 -9.876886 -0.929355 -0.923365 -0.869056 -0.859295 -0.753272 -0.737400 -0.728682 -0.711043 -0.695673 -0.688621 -0.655568 -0.650213 -0.636383 -0.606705 -0.586349 -0.581713 -0.573371 -0.546010 -0.538344 -0.528908 -0.517757 -0.515967 -0.499333 -0.474357 -0.463753 -0.440536 -0.439342 -0.437046 -0.418560 -0.412088 -0.409346 -0.398443 -0.389407 -0.379035 -0.377047 -0.373270 -0.366194 -0.365780 -0.360649 -0.359417 -0.355194 -0.354500 -0.346622 -0.345205 -0.338860 -0.338189 -0.334291 -0.323236 -0.322368 -0.316841 -0.313591 -0.312768 -0.310132 -0.300522 -0.293454 -0.292558 -0.287583 -0.286934 -0.280546 -0.278992 -0.278526 -0.277933 -0.277644 -0.265342 -0.203092 -0.190005 -0.187856 -0.166343 -0.111608 -0.007274 0.003239 0.048411 0.071296 0.074083 0.077914 0.085956 0.086267 0.091825 0.099887 0.102447 0.105564 0.109576 0.112126 0.114512 0.119552 0.123547 0.134302 0.139034 0.142075 0.142663 0.145524 0.147115 0.147722 0.154098 0.156679 0.160143 0.164183 0.168152 0.174429 0.175821 0.176628 0.176931 0.180576 0.182505 0.184362 0.188689 0.190377 0.194872 0.202583 0.203728 0.205672 0.211852 0.217272 0.218684 0.219836 0.224265 0.227098 0.231743 0.233664 0.236998 0.239212 0.245281 0.247839 0.252726 0.255121 0.262678 0.267079 0.269437 0.275796 0.275976 0.276872 0.279682 0.281802 0.283307 0.291646 0.296394 0.300327 0.305659 0.310727 0.316375 0.318194 0.322320 0.326947 0.330961 0.338396 0.342198 0.344543 0.347263 0.351473 0.361164 0.369766 0.376108 0.379442 0.392947 0.395846 0.397061 0.409684 0.412088 0.422458 0.427821 0.429822 0.432438 0.434590 0.439051 0.447621 0.455605 0.461565 0.479114 0.479988 0.485810 0.492078 0.496230 0.502268 0.504776 0.521240 0.522716 0.526106 0.539186 0.541718 0.547521 0.561150 0.565337 0.593415 0.598175 0.600632 0.628750 0.639950 0.655695 0.669997 0.673505 0.721821 0.743870 0.761422 0.797041 0.807871 0.834409 0.837710 0.840105 0.844372 0.854898 0.862260 0.876781 0.891670 0.903053 0.907530 0.917200 0.933894 0.951129 0.963777 0.966203 0.976773 0.986381 0.989981 0.991003 0.992221 0.994989 1.003691 1.015330 1.031369 1.040405 1.058902 1.067767 1.072702 1.074440 1.081582 1.082083 1.083063 1.089164 1.100221 1.107162 1.112182 1.121427 1.128207 1.135626 1.139144 1.147411 1.152056 1.155419 1.165526 1.172622 1.181677 1.187848 1.192282 1.206956 1.213421 1.222267 1.234927 1.242252 1.277928 1.312604 1.347464 1.363159 1.381832 1.402073 1.444134 1.490522 1.523136 1.582712 1.716681 1.768974 22.306466 22.487361 22.495055 22.554367 22.558829 22.572682 22.600407 22.603569 22.619398 22.622340 22.636509 22.642611 22.646316 22.656137 22.668745 22.670047 22.676863 22.678032 22.755867 22.801359 31.504913 31.552360 41.566969 41.597078 29.117712 29.117242 22.045633 22.044970 15.955383 15.954835 15.954700 15.954634 15.958449 15.958284 15.957299 15.957327 15.953337 15.954460 15.958171 15.958127 15.958536 15.958660 15.958399 15.958792 15.955973 15.957699 15.957702 15.955856 2.433318 2.505971 1.976249 2.015150 1.559235 1.377800 1.396808 1.467628 1.429697 1.528876 1.469427 1.486503 1.402395 1.627741 1.475249 1.644067 1.513955 1.317918 1.375276 1.551747 1.207292 1.216708 1.586666 1.344707 1.625671 1.360591 1.032977 0.849610 1.514680 0.921999 0.914566 1.378307 0.973049 1.082162 1.099671 0.989080 1.610698 1.014191 1.005770 1.469738 1.313059 1.389477 1.758748 1.159773 1.567439 1.144611 1.204262 1.267349 1.142178 1.381139 1.350055 1.334387 1.262753 1.598825 1.119977 1.130232 1.193737 1.200070 1.314920 1.041156 1.165440 1.362399 1.412282 1.696943 2.339389 1.754229 2.367679 1.630488 2.008123 1.611145 2.047516 1.283983 1.134469 1.203033 1.078667 0.956674 0.954971 1.116027 0.996370 1.765813 1.217080 1.093630 1.286929 1.582371 1.221760 1.157663 1.291335 1.249844 1.276688 1.103700 1.072100 1.060096 1.214812 1.252450 1.182429 1.362314 1.163176 1.209497 1.273579 1.040169 0.846400 0.886594 1.149487 1.271741 1.271922 1.299387 1.213400 1.201213 1.397558 1.365706 1.477451 1.720875 1.276454 1.436086 1.356345 1.471102 1.357827 1.676693 1.461969 1.511945 1.618064 1.424705 1.663664 1.591469 1.398615 1.897364 1.538951 1.728135 1.408215 1.560535 1.341861 1.482257 1.190162 1.743662 1.453222 1.829410 1.060984 1.241537 1.289997 1.594939 1.380725 1.642335 1.416928 1.465537 1.720858 1.574839 1.716385 1.825703 1.658552 1.806929 1.830985 1.414481 2.063788 1.995200 1.767951 1.741549 1.721280 1.518605 2.366174 1.761805 2.369181 2.330641 2.454399 2.427408 2.627135 1.433795 2.300520 1.511809 2.148140 2.595640 2.587880 2.610058 2.634298 2.530841 2.007293 1.800272 1.887312 2.306846 1.764867 1.956505 2.320053 2.409504 2.329731 2.339251 1.896289 2.127459 2.407764 2.294338 2.224434 2.206196 2.118483 2.191855 2.696291 2.647556 2.385615 2.996163 2.930137 2.523004 2.575783 2.659669 2.841414 2.843040 2.791029 3.073706 2.893052 3.019351 2.779969 3.046288 2.876284 3.055803 2.983609 2.991133 2.597670 2.612455 2.824342 2.979166 2.927520 2.793751 2.741073 2.897476 2.672579 2.633482 2.616685 2.543271 2.588768 2.640316 2.601887 2.777599 2.738067 2.725684 2.780002 2.678241 2.674226 2.598402 2.670945 2.743071 2.622052 2.631364 2.700433 2.730498 2.611696 2.658180 2.656761 2.686426 2.809649 2.776566 2.736867 2.725617 2.881956 2.975885 2.875987 2.752341 2.848550 2.960539 3.298265 3.047090 3.030549 3.884483 5.078073 5.246873 57.420083 57.415096 57.415750 57.411408 57.411545 57.411624 57.408655 57.405877 57.412741 57.389650 57.392708 57.393606 57.390328 57.390320 57.379472 57.379964 57.371629 57.372100 57.400392 57.386255 80.071015 80.069003 105.844406 105.840424 1.035636634115D+03 PT11724.500S 2018-03-17T20:48:25.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13240 0.85925 0.96675 0.85270 1.25632 1.16863 0.99404 0.33004 0.28532 0.36956 1.13240 0.85928 0.96547 0.85018 1.22602 1.17782 1.01399 0.34466 0.28663 0.37333 1.15913 0.83113 0.82070 0.74555 0.97262 0.98243 1.15519 0.10129 0.17336 0.45951 1.15911 0.83114 0.81909 0.74343 0.96330 0.99029 1.15966 0.10202 0.17482 0.45503 1.17427 0.81417 0.72002 0.64041 0.86831 0.88475 0.91730 0.07374 0.17195 0.20290 1.17427 0.81417 0.72023 0.64477 0.86111 0.88721 0.92086 0.07075 0.15927 0.20990 1.17428 0.81422 0.72407 0.61315 0.86788 0.87488 0.92041 0.04873 0.12428 0.20026 1.17428 0.81422 0.72395 0.61253 0.86912 0.87762 0.91698 0.04874 0.13168 0.19031 1.17434 0.81417 0.73338 0.63596 0.83257 0.82864 0.95753 0.03410 0.05451 0.24183 1.17433 0.81420 0.73150 0.63323 0.83678 0.84523 0.94420 0.04516 0.07696 0.20864 1.17430 0.81423 0.72520 0.60695 0.86542 0.87992 0.91505 0.05056 0.12517 0.19616 1.17429 0.81423 0.72521 0.60820 0.86444 0.88172 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0.49208 0.49623 0.50227 0.50478 0.52124 0.52272 0.52611 0.53919 0.54172 0.54752 0.56115 0.56534 0.59341 0.59818 0.60063 0.62875 0.63995 0.65570 0.67000 0.67350 0.72182 0.74387 0.76142 0.79704 0.80787 0.83441 0.83771 0.84010 0.84437 0.85490 0.86226 0.87678 0.89167 0.90305 0.90753 0.91720 0.93389 0.95113 0.96378 0.96620 0.97677 0.98638 0.98998 0.99100 0.99222 0.99499 1.00369 1.01533 1.03137 1.04041 1.05890 1.06777 1.07270 1.07444 1.08158 1.08208 1.08306 1.08916 1.10022 1.10716 1.11218 1.12143 1.12821 1.13563 1.13914 1.14741 1.15206 1.15542 1.16553 1.17262 1.18168 1.18785 1.19228 1.20696 1.21342 1.22227 1.23493 1.24225 1.27793 1.31260 1.34746 1.36316 1.38183 1.40207 1.44413 1.49052 1.52314 1.58271 1.71668 1.76897 22.30647 22.48736 22.49505 22.55437 22.55883 22.57268 22.60041 22.60357 22.61940 22.62234 22.63651 22.64261 22.64632 22.65614 22.66874 22.67005 22.67686 22.67803 22.75587 22.80136 31.50491 31.55236 41.56697 41.59708 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73474 -18.73027 -14.03872 -14.02392 -9.97109 -9.97004 -9.96157 -9.95535 -9.93878 -9.93051 -9.90401 -9.90379 -9.90135 -9.89914 -9.89829 -9.89641 -9.89212 -9.89186 -9.89181 -9.89114 -9.88851 -9.88167 -9.88155 -9.87689 -0.92935 -0.92337 -0.86906 -0.85930 -0.75327 -0.73740 -0.72868 -0.71104 -0.69567 -0.68862 -0.65557 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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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13252 0.85917 0.97004 0.88237 1.24144 1.13479 0.99046 0.35893 0.30630 0.38494 1.13252 0.85920 0.96800 0.88317 1.20865 1.13671 1.02311 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0.186703 0.189125 0.190511 0.339375 0.352504 0.196455 0.196418 0.194969 0.195605 0.218192 0.221319 0.295695 0.222041 0.218100 0.287546 0.217577 0.209796 0.209796 0.217027 0.210556 0.210759 0.00000 -1.62053931e-01 1.05361096e-01 2.66517532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4119 0.2678 0.0677 0.4960 -114.7856 -159.6695 -148.4848 12.8619 -1.9200 0.8458 26.1943 -18.6895 -7.5048 12.8619 -1.9200 0.8458 6.0387 -57.4815 90.2440 -14.2050 -6.1379 17.8480 -0.2475 -20.9152 33.4334 -1.3133 -27514.0305 -1956.5110 -307.4859 0.0037 -55.5200 90.5949 83.7257 -26.9379 69.0484 -4991.4561 -4671.9769 -354.7301 40.9440 -12.0999 4.3347 0 -1041.099919 5.36E-9 7.624E-6 19.4748423,-13.8951971,-5.5796451,9.5624901,-1.4274677,0.6288233 C01 [X(C20H34N2O2)] -0.1620539 0.1053611 0.0266518 @ 0.000007880 0.000005740 -0.000002701 -0.000006110 0.000000945 -0.000007518 -0.000020463 0.000013071 -0.000011080 0.000015333 -0.000002723 0.000006859 -0.000014943 -0.000003737 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-0.000001245 300.2261999999998 AuxInfo=1/0/N:23,24,21,22,17,18,11,12,7,8,5,6,9,10,15,16,13,14,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:58O1O1NNCCCCCCCCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5;s4s6;s7;s8;s3;s4;s13;s14;s11;s12;s1s13s16;s2s14s15;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s17;s17;s18;s18;s21;s22;s21;s22;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000269818 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,21,22,17,18,11,12,7,8,5,6,9,10,15,16,13,14,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:58O1O1NNCCCCCCCCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5;s4s6;s7;s8;s3;s4;s13;s14;s11;s12;s1s13s16;s2s14s15;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s17;s17;s18;s18;s21;s22;s21;s22;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8277.inp" -scrdir="/scratch/" chk=000269818-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 000269818 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000039 0.065176 0.022579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.468683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.9110846602 308 712 308 92 92 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 58 58 58 1.00e+00 60 F C20H34N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,21,22,17,18,11,12,7,8,5,6,9,10,15,16,13,14,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:58O1O1NNCCCCCCCCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5;s4s6;s7;s8;s3;s4;s13;s14;s11;s12;s1s13s16;s2s14s15;s15;s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s17;s17;s18;s18;s21;s22;s21;s22;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7759323 0.0507088 0.0478622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 15545 LenP2D= 46587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.41D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 270 271 271 271 271 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.46899420762 -1040.66451671457 -0.195522506949 -1040.70868716701 -0.044170452441 -1040.07048781947 0.638199347542 -1041.05130236126 -0.980814541788 -1041.08822352728 -0.036921166020 -1041.09827345195 -0.010049924676 -1041.09942912889 -0.001155676936 -1041.09959298825 -0.000163859363 -1041.09973572311 -0.000142734858 -1041.09989645257 -0.000160729458 -1041.09989772092 -0.000001268355 -1041.09989051758 0.000007203349 -1041.09990030795 -0.000009790376 -1041.09990282589 -0.000002517942 -1041.09990290758 -0.000000081690 -1041.09990291861 -0.000000011023 -1041.09990291882 -0.000000000217 -1041.09990291889 -0.000000000063 -1041.09990291886 0.000000000025 -1041.09990292 20 1.035636546114e+03 -6.279689006757e+03 2.274041473064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523204 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= 560000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.47D+03 3.31D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.13D+03 4.88D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.29D+00 9.58D-02. 173 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 5.46D-04 1.68D-03. 77 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 6.16D-08 1.89D-05. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 5.62D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.93D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 778 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.753 -24.448 235.604 3.869 1.099 156.763 771.056 -218.021 517.077 15.232 -3.921 271.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6726.300S 2018-03-17T21:16:40.000+01:00 -18.73474 -18.73028 -14.03872 -14.02392 -9.97110 -9.97005 -9.96158 -9.95536 -9.93878 -9.93051 -9.90401 -9.90378 -9.90136 -9.89915 -9.89829 -9.89641 -9.89212 -9.89187 -9.89181 -9.89114 -9.88851 -9.88167 -9.88155 -9.87689 -0.92936 -0.92337 -0.86906 -0.85930 -0.75327 -0.73740 -0.72868 -0.71104 -0.69567 -0.68862 -0.65557 -0.65021 -0.63638 -0.60671 -0.58635 -0.58172 -0.57337 -0.54601 -0.53834 -0.52891 -0.51776 -0.51597 -0.49934 -0.47436 -0.46375 -0.44054 -0.43935 -0.43704 -0.41856 -0.41209 -0.40935 -0.39844 -0.38941 -0.37903 -0.37705 -0.37327 -0.36620 -0.36578 -0.36065 -0.35942 -0.35519 -0.35450 -0.34662 -0.34521 -0.33886 -0.33819 -0.33429 -0.32324 -0.32237 -0.31684 -0.31359 -0.31277 -0.31013 -0.30052 -0.29345 -0.29256 -0.28758 -0.28693 -0.28055 -0.27899 -0.27853 -0.27793 -0.27764 -0.26535 -0.20309 -0.19001 -0.18786 -0.16635 -0.11161 -0.00728 0.00323 0.04841 0.07130 0.07409 0.07791 0.08596 0.08627 0.09183 0.09989 0.10245 0.10557 0.10957 0.11213 0.11452 0.11955 0.12355 0.13430 0.13904 0.14208 0.14267 0.14553 0.14712 0.14772 0.15410 0.15668 0.16014 0.16418 0.16815 0.17443 0.17582 0.17663 0.17693 0.18058 0.18250 0.18436 0.18869 0.19038 0.19487 0.20258 0.20372 0.20567 0.21185 0.21727 0.21869 0.21983 0.22426 0.22710 0.23173 0.23365 0.23698 0.23921 0.24526 0.24784 0.25272 0.25512 0.26267 0.26707 0.26943 0.27579 0.27597 0.27687 0.27967 0.28183 0.28330 0.29164 0.29639 0.30032 0.30565 0.31070 0.31637 0.31819 0.32231 0.32692 0.33097 0.33839 0.34220 0.34454 0.34726 0.35146 0.36115 0.36976 0.37609 0.37944 0.39293 0.39580 0.39705 0.40966 0.41207 0.42245 0.42780 0.42981 0.43245 0.43459 0.43905 0.44762 0.45559 0.46155 0.47910 0.47998 0.48580 0.49207 0.49622 0.50227 0.50477 0.52123 0.52271 0.52610 0.53918 0.54172 0.54752 0.56115 0.56534 0.59340 0.59818 0.60062 0.62873 0.63991 0.65568 0.66998 0.67348 0.72182 0.74387 0.76141 0.79703 0.80787 0.83441 0.83771 0.84009 0.84437 0.85490 0.86225 0.87678 0.89166 0.90305 0.90751 0.91720 0.93388 0.95112 0.96376 0.96620 0.97676 0.98638 0.98998 0.99100 0.99221 0.99499 1.00369 1.01532 1.03135 1.04040 1.05889 1.06776 1.07269 1.07444 1.08158 1.08208 1.08306 1.08916 1.10021 1.10715 1.11211 1.12141 1.12820 1.13562 1.13914 1.14737 1.15205 1.15541 1.16550 1.17262 1.18167 1.18785 1.19229 1.20695 1.21341 1.22226 1.23492 1.24225 1.27792 1.31260 1.34746 1.36315 1.38183 1.40204 1.44413 1.49051 1.52315 1.58268 1.71666 1.76896 22.30646 22.48736 22.49506 22.55437 22.55883 22.57268 22.60040 22.60357 22.61940 22.62233 22.63651 22.64261 22.64632 22.65613 22.66875 22.67004 22.67686 22.67804 22.75586 22.80135 31.50491 31.55236 41.56697 41.59708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.260938 -0.285595 -0.403213 -0.395120 -0.461247 -0.443998 -0.356679 -0.352529 -0.314887 -0.345432 -0.347477 -0.348461 0.221972 0.167595 0.228558 0.279371 -0.355661 -0.355526 -0.113996 -0.191178 -0.859263 -0.827866 -0.695056 -0.694496 0.203494 0.207667 0.217097 0.207509 0.196100 0.196487 0.191823 0.189513 0.244632 0.241685 0.229291 0.218435 0.187354 0.186688 0.189128 0.190506 0.339357 0.352507 0.196441 0.196400 0.194974 0.195619 0.218184 0.221332 0.295682 0.222035 0.218087 0.287556 0.217588 0.209802 0.209803 0.217031 0.210557 0.210755 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.260938 -0.285595 -0.063856 -0.042612 -0.050085 -0.019391 0.035909 0.028806 0.171430 0.102294 0.026564 0.031173 0.221972 0.167595 0.228558 0.279371 0.037179 0.035067 -0.113996 -0.191178 -0.127311 -0.096943 -0.057862 -0.056152 0.00000 1.62364466e-01 -1.02730843e-01 3.49919388e-02 4.08753078e+02 -2.44484067e+01 2.35604383e+02 3.86872202e+00 1.09873510e+00 1.56762606e+02 -9.1584 -1.6693 -0.0023 0.0006 0.0019 0.7731 9.5958 20.4297 22.6762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6592 20.3802 21.9401 31.0492 43.4670 45.4733 53.2483 60.3645 87.9587 91.0975 104.3364 106.3090 109.9970 121.9589 134.2055 137.1078 140.8564 145.2947 153.2922 166.0856 176.6356 184.8401 204.0995 214.3046 230.3617 235.7078 239.6916 256.1338 307.8846 309.3869 335.7680 364.1675 374.1548 395.1208 412.0069 422.8316 446.1217 448.3352 464.5869 479.0040 490.6566 553.0354 609.3729 614.4847 648.4821 722.7465 725.3018 737.7156 742.8320 743.8666 745.0596 780.1880 788.2523 796.1462 811.7529 871.0659 881.3181 884.7931 890.3706 892.1760 921.5669 985.9318 986.9788 993.2761 1006.3374 1017.3333 1025.3457 1037.8068 1039.7949 1041.6020 1046.2078 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