Gaussian 09 GINC-KIMIK2103 CBGUSER 000147774 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.2541999999998 1 1 AuxInfo=1/0/N:16,21,22,7,8,17,24,25,19,20,9,10,18,26,14,23,15,12,13,11,4,6,5,2,1,3/E:(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:49NNNNN2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s7;s1s8;s1s4s5;s2;s2s3;s3s12;s12;s2;s13;s3;s15;s15;s17;s18s21;;s19s23;s20s23;s6s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s16;s16;s17;s4;s4;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27965.inp" -scrdir="/scratch/" chk=000147774.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147774 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 25 26 9 10 11 12 13 16 13 14 18 11 40 41 6 11 26 8 9 27 28 10 29 30 31 32 33 34 14 15 17 35 19 20 36 37 38 21 39 22 42 24 43 25 44 22 45 46 24 25 26 47 48 49 1.4566 1.4567 1.3468 1.3885 1.3845 1.4446 1.3269 1.3785 1.4778 1.3767 1.0119 1.015 1.3915 1.307 1.3029 1.5202 1.5253 1.0969 1.0934 1.5254 1.0969 1.0935 1.0949 1.0958 1.0954 1.096 1.3884 1.4448 1.4021 1.0803 1.3934 1.3938 1.0918 1.0927 1.0925 1.4042 1.0848 1.386 1.0826 1.395 1.0874 1.3949 1.0873 1.3969 1.0886 1.086 1.3948 1.395 1.4542 1.0867 1.0869 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 12 12 13 13 13 14 11 11 40 6 5 8 8 8 9 9 27 7 7 7 10 10 29 1 1 1 7 7 31 1 1 1 8 8 33 1 1 4 2 2 14 2 2 3 3 3 12 12 12 19 2 2 2 36 36 37 13 13 21 3 3 22 15 15 24 15 15 25 17 17 22 18 18 21 24 24 25 19 19 23 20 20 23 6 6 23 1 1 1 2 2 2 3 3 3 4 4 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 13 16 16 14 18 18 40 41 41 11 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 5 5 14 15 15 3 17 17 12 35 35 19 20 20 36 37 38 37 38 38 21 39 39 22 42 42 24 43 43 25 44 44 22 45 45 21 46 46 25 26 26 23 47 47 23 48 48 23 49 49 111.6223 124.1951 124.1826 105.9728 127.1137 126.9136 107.9957 123.4191 128.5852 124.3772 119.6765 115.5785 112.2884 111.33 102.9435 109.8911 112.9783 110.0891 112.5654 108.2969 102.9542 109.8522 112.9548 110.1544 112.5674 108.2838 103.9398 112.44 109.8179 110.7805 110.7331 109.0632 103.9409 113.3277 110.2851 108.9379 110.4626 109.744 112.3932 121.058 126.5487 107.5832 123.1716 129.2452 110.6256 129.0633 120.311 107.8227 123.1945 128.9828 119.9284 119.8955 120.176 110.1226 108.0142 109.3245 110.4018 108.5172 110.4539 117.8654 121.8607 120.2735 115.7055 121.5882 122.7063 119.92 120.9434 119.1365 119.9091 120.9636 119.1273 122.6248 118.5842 118.7909 120.0741 120.023 119.9029 119.998 119.9989 120.0031 119.9975 118.3933 121.6092 119.9994 119.153 120.8476 122.7826 120.2552 116.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 18 18 13 13 18 18 13 13 14 14 40 40 41 41 11 6 6 5 5 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 15 15 2 2 14 14 2 2 3 3 12 12 20 20 12 12 19 19 13 13 39 39 3 3 42 42 15 15 43 43 15 15 44 44 17 17 45 45 25 25 26 26 24 24 26 26 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 11 11 11 11 6 11 11 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 7 31 32 7 31 32 8 33 34 8 33 34 4 5 4 5 14 15 14 15 3 17 3 17 36 37 38 36 37 38 2 17 2 17 12 35 12 35 22 42 22 42 1 5 1 5 26 1 4 23 49 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 3 35 3 35 19 20 19 20 21 39 21 39 24 43 24 43 25 44 25 44 22 45 22 45 21 46 21 46 23 47 23 47 23 48 23 48 18 46 18 46 19 47 19 47 20 48 20 48 6 49 6 49 -12.0461 -131.9146 106.4546 168.0342 48.1656 -73.4651 -11.9298 -130.0425 106.4799 167.99 49.8772 -73.6003 -179.9397 0.001 0.1505 -179.9088 0.002 179.9865 179.9479 -0.0676 -0.0016 179.9898 -179.9477 0.0437 -27.3923 93.2416 -146.5303 152.5427 -86.8234 33.4047 0.0006 -179.9917 179.9971 0.0048 0.0007 179.9998 -179.9955 0.0035 0.0046 179.9897 -179.9997 -0.0145 8.1804 -171.7563 -179.0996 0.9637 -179.9997 -179.8622 0.0695 -179.919 0.016 -38.2817 79.0369 -159.9555 78.9733 -163.708 -42.7005 -159.9587 -42.6401 78.3674 31.0688 152.0566 -86.8009 -86.046 34.9418 156.0843 153.0252 -85.987 35.1555 31.0019 152.1015 -87.2857 -86.1028 34.9968 155.6096 152.9378 -85.9626 34.6503 -0.0017 179.9993 -179.9849 0.0161 -89.977 89.9642 90.0039 -90.0549 179.9987 0.2259 -0.0106 -179.7834 179.9471 -0.0034 0.0061 -179.9444 -179.9429 0.0046 -0.0019 179.9456 0.0073 -179.9455 179.7839 -0.1688 -0.0078 179.9805 -179.9928 -0.0045 -0.0125 -179.9787 179.9389 -0.0273 0.0041 179.9715 -179.9444 0.0231 0.0021 -179.9862 179.9548 -0.0335 0.0147 179.9798 -179.9692 -0.0041 -0.0105 -179.9774 179.9734 0.0066 -0.026 -179.963 179.9901 0.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 14287 LenP2D= 44314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00409 0.00673 0.00747 0.01171 0.01329 0.01348 0.01391 0.01643 0.01718 0.01839 0.01911 0.01931 0.01985 0.02040 0.02054 0.02083 0.02096 0.02114 0.02144 0.02148 0.02156 0.02158 0.02161 0.02171 0.02190 0.02200 0.02213 0.02247 0.02340 0.02453 0.02668 0.02678 0.02738 0.03116 0.03377 0.03961 0.04632 0.04798 0.05054 0.05257 0.05631 0.05950 0.06183 0.06368 0.06937 0.06979 0.07558 0.07777 0.08242 0.08418 0.09067 0.09861 0.11341 0.13877 0.15520 0.15896 0.15974 0.15993 0.15997 0.16000 0.16001 0.16003 0.16015 0.16025 0.16033 0.16037 0.16262 0.16441 0.20769 0.20961 0.21769 0.22005 0.22029 0.22098 0.22802 0.22949 0.23947 0.24321 0.24492 0.24823 0.24920 0.24996 0.25056 0.25830 0.26691 0.27896 0.28169 0.28850 0.29079 0.29609 0.32948 0.33983 0.34030 0.34057 0.34121 0.34175 0.34255 0.34401 0.34410 0.34473 0.34515 0.34589 0.34681 0.34974 0.35107 0.35139 0.35159 0.35191 0.35296 0.35424 0.35599 0.35947 0.36331 0.36656 0.37476 0.38244 0.38549 0.39254 0.41762 0.42147 0.42438 0.42992 0.43407 0.43951 0.44951 0.45546 0.45848 0.45912 0.46428 0.46604 0.46871 0.47265 0.48235 0.49135 0.49910 0.52185 0.55110 0.59148 0.67392 0.73259 RFO step: Lambda=-2.34850649D-07. 1 2 3 0.00142675 0.00000121 0.00000000 0.00000072 0.00000041 0.00000041 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 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 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 2.82016 2.80477 2.57061 2.69302 2.61204 2.78580 2.65956 2.64721 2.62767 2.59252 1.91747 1.93343 2.61437 2.60345 2.51805 2.93098 2.92141 2.08847 2.08241 2.92531 2.08756 2.08239 2.08126 2.09036 2.09232 2.09703 2.64464 2.75525 2.66404 2.04970 2.70600 2.69908 2.07753 2.08520 2.08322 2.65417 2.06357 2.62829 2.06193 2.64263 2.07099 2.64585 2.07146 2.69945 2.06534 2.06378 2.70821 2.70537 2.74036 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2.82001 2.80472 2.57065 2.69277 2.61199 2.78557 2.65949 2.64722 2.62773 2.59244 1.91746 1.93342 2.61446 2.60350 2.51803 2.93103 2.92139 2.08842 2.08243 2.92544 2.08751 2.08242 2.08126 2.09039 2.09239 2.09698 2.64471 2.75544 2.66407 2.04968 2.70603 2.69909 2.07751 2.08523 2.08325 2.65407 2.06358 2.62820 2.06194 2.64261 2.07097 2.64585 2.07146 2.69956 2.06534 2.06378 2.70825 2.70537 2.74031 2.06680 2.07108 2.08315 1.96659 2.14504 2.17154 1.91176 2.21594 2.14976 1.90045 2.11050 2.27212 2.16609 1.99078 2.12538 1.93822 1.99729 1.81161 1.92471 1.96570 1.92310 1.95358 1.88503 1.80725 1.92449 1.97236 1.91871 1.95340 1.88706 1.79648 1.92285 1.91593 1.99034 1.95844 1.87873 1.80523 1.94059 1.92924 1.95340 1.94072 1.89427 2.10393 2.04543 2.13383 1.85840 2.18933 2.23545 1.86587 2.30769 2.10962 1.88809 2.13547 2.25775 2.13878 2.08153 2.06169 1.89998 1.94400 1.91186 1.90495 1.89333 1.90900 2.06229 2.09966 2.12119 2.07927 2.03722 2.16669 2.11125 2.09488 2.07555 2.10852 2.08785 2.08617 2.09987 2.09187 2.09143 2.10479 2.07271 2.10568 2.05341 2.14544 2.08433 2.11392 2.10311 2.06608 2.11742 2.08725 2.07846 2.12250 2.08958 2.07110 -0.21853 -2.34744 1.86975 2.92764 0.79872 -1.26727 -0.18463 -2.28393 1.89414 2.95231 0.85301 -1.25210 -3.12124 0.02221 0.02547 -3.11427 -0.01775 3.12813 3.01113 -0.12618 0.01967 -3.12664 -3.01435 0.12252 -0.32478 1.77651 -2.39245 2.68984 -1.49206 0.62217 -0.01417 3.13149 -3.14125 0.00442 0.00325 -3.07833 3.12854 0.04697 -0.00617 3.13620 -3.12979 0.01258 0.05116 -3.09238 -3.13625 0.00339 3.12456 3.13235 -0.00735 3.12964 -0.01050 -0.65249 1.39947 -2.76959 1.40707 -2.82416 -0.71004 -2.76899 -0.71703 1.39709 0.53069 2.61335 -1.52791 -1.52998 0.55268 2.69461 2.65531 -1.54522 0.59671 0.51035 2.60089 -1.56048 -1.54564 0.54490 2.66671 2.64017 -1.55247 0.56934 0.00863 3.08464 -3.13740 -0.06139 -0.67826 2.51660 2.46856 -0.61977 -3.13456 0.01758 0.00177 -3.12927 -3.10035 -0.01854 -0.01145 3.07036 3.10877 -0.07168 0.01810 3.12083 -0.00603 3.14142 3.12487 -0.01086 0.00183 -3.14158 -3.14060 -0.00083 -0.00385 3.12397 -3.08630 0.04151 -0.00958 3.12118 -3.11235 0.01841 0.00434 -3.13539 3.14008 0.00034 0.01247 -3.11562 -3.13045 0.02464 -0.00579 -3.13660 3.13708 0.00627 -0.01680 3.12336 3.12344 -0.01958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000021 0.006963 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.124339e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 25 26 9 10 11 12 13 16 13 14 18 11 40 41 6 11 26 8 9 27 28 10 29 30 31 32 33 34 14 15 17 35 19 20 36 37 38 21 39 22 42 24 43 25 44 22 45 46 24 25 26 47 48 49 1.4924 1.4842 1.3603 1.4251 1.3822 1.4742 1.4074 1.4008 1.3905 1.3719 1.0147 1.0231 1.3835 1.3777 1.3325 1.551 1.5459 1.1052 1.102 1.548 1.1047 1.102 1.1014 1.1062 1.1072 1.1097 1.3995 1.458 1.4098 1.0847 1.432 1.4283 1.0994 1.1034 1.1024 1.4045 1.092 1.3908 1.0911 1.3984 1.0959 1.4001 1.0962 1.4285 1.0929 1.0921 1.4331 1.4316 1.4501 1.0937 1.096 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 9 9 10 12 12 13 13 13 14 11 11 40 6 5 8 8 8 9 9 27 7 7 7 10 10 29 1 1 1 7 7 31 1 1 1 8 8 33 1 1 4 2 2 14 2 2 3 3 3 12 12 12 19 2 2 2 36 36 37 13 13 21 3 3 22 15 15 24 15 15 25 17 17 22 18 18 21 24 24 25 19 19 23 20 20 23 6 6 23 1 1 1 2 2 2 3 3 3 4 4 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 13 16 16 14 18 18 40 41 41 11 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 5 5 14 15 15 3 17 17 12 35 35 19 20 20 36 37 38 37 38 38 21 39 39 22 42 42 24 43 43 25 44 44 22 45 45 21 46 46 25 26 26 23 47 47 23 48 48 23 49 49 112.6701 122.9011 124.4286 109.5341 126.9517 123.1731 108.8887 120.9262 130.1783 124.1062 114.0659 121.7716 111.0397 114.4429 103.7923 110.2732 112.6366 110.1845 111.9353 108.0015 103.5348 110.2577 113.0236 109.9254 111.9296 108.1256 102.9311 110.1727 109.7681 114.0404 112.2097 107.6457 103.4235 111.1876 110.538 111.9355 111.1855 108.5366 120.5489 117.1998 122.2511 106.4768 125.4238 128.099 106.9056 132.2253 120.8686 108.1835 122.3483 129.3634 122.5251 119.2764 118.1305 108.855 111.3796 109.5366 109.1415 108.495 109.3812 118.1605 120.303 121.5335 119.1327 116.729 124.1383 120.9646 120.0219 118.9272 120.8063 119.6257 119.5311 120.3159 119.851 119.8321 120.5946 118.7562 120.6491 117.6569 122.9199 119.4232 121.115 120.4974 118.3831 121.3173 119.5932 119.0866 121.6112 119.7225 118.6663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 18 18 13 13 18 18 13 13 14 14 40 40 41 41 11 6 6 5 5 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 15 15 2 2 14 14 2 2 3 3 12 12 20 20 12 12 19 19 13 13 39 39 3 3 42 42 15 15 43 43 15 15 44 44 17 17 45 45 25 25 26 26 24 24 26 26 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 11 11 11 11 6 11 11 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 7 31 32 7 31 32 8 33 34 8 33 34 4 5 4 5 14 15 14 15 3 17 3 17 36 37 38 36 37 38 2 17 2 17 12 35 12 35 22 42 22 42 1 5 1 5 26 1 4 23 49 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 3 35 3 35 19 20 19 20 21 39 21 39 24 43 24 43 25 44 25 44 22 45 22 45 21 46 21 46 23 47 23 47 23 48 23 48 18 46 18 46 19 47 19 47 20 48 20 48 6 49 6 -12.4507 -134.4325 107.1952 167.7321 45.7503 -72.622 -10.6775 -130.9697 108.4116 169.1364 48.8442 -71.7744 -178.7666 1.3465 1.4379 -178.449 -0.963 179.2409 172.4495 -7.3466 1.0978 -179.1483 -172.614 7.1399 -18.5562 101.8277 -137.037 154.0222 -85.5938 35.5414 -0.819 179.3933 -179.9648 0.2475 0.2272 -176.373 179.2682 2.6679 -0.3474 179.6737 -179.2896 0.7315 2.9771 -177.1418 -179.7169 0.1643 178.9722 179.4917 -0.3932 179.3094 -0.6523 -37.4323 80.1153 -158.7431 80.5648 -161.8875 -40.7459 -158.7058 -41.1581 79.9835 30.3959 149.7267 -87.5455 -87.6627 31.6681 154.3959 152.1383 -88.5309 34.1969 29.3274 149.1085 -89.3141 -88.4521 31.329 152.9064 151.3717 -88.8472 32.7301 0.4368 176.7214 -179.7743 -3.4897 -38.8704 144.1883 141.378 -35.5633 -179.6202 0.9967 0.1055 -179.2776 -177.627 -1.041 -0.6524 175.9336 178.1166 -4.1042 1.0409 178.8201 -0.3491 179.9991 179.026 -0.6258 0.0996 -180.0072 -179.9232 -0.03 -0.2335 178.9773 -176.8563 2.3546 -0.5511 178.8269 -178.3324 1.0455 0.253 -179.6381 179.9048 0.0137 0.7295 -178.4977 -179.3612 1.4117 -0.339 -179.72 179.7484 0.3673 -0.959 179.003 178.9488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2541999999998 AuxInfo=1/0/N:16,21,22,7,8,17,24,25,19,20,9,10,18,26,14,23,15,12,13,11,4,6,5,2,1,3/E:(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:49NNNNN2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s7;s1s8;s1s4s5;s2;s2s3;s3s12;s12;s2;s13;s3;s15;s15;s17;s18s21;;s19s23;s20s23;s6s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s16;s16;s17;s4;s4;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.808242 0.000000 12.142932 2.229815 0.000000 2.263116 9.414049 10.686324 0.000000 2.310508 8.632586 9.967707 2.397215 0.000000 3.515448 7.326984 8.642582 2.660799 1.391471 0.000000 2.349239 12.901083 14.216928 4.552833 4.276379 5.631565 0.000000 2.349387 13.096426 14.475079 4.146297 4.625958 5.851509 1.520246 0.000000 1.456622 11.423246 12.776795 3.657088 2.841003 4.225400 1.525345 2.382571 0.000000 1.456693 11.905247 13.222133 2.690509 3.669754 4.714522 2.382823 1.525440 2.409864 0.000000 1.346778 9.506512 10.827912 1.376673 1.307037 2.241449 3.649746 3.649763 2.478026 2.477946 0.000000 9.998219 1.388478 2.235986 8.633075 7.798753 6.485035 12.063766 12.326772 10.605289 11.115667 8.693120 0.000000 12.074331 1.384542 1.326940 10.621307 9.900297 8.577380 14.175334 14.377037 12.707210 13.153692 10.760513 2.214237 0.000000 10.916032 2.240600 1.378523 9.516053 8.739715 7.431139 12.957664 13.257486 11.532474 12.012195 9.612916 1.388412 2.188916 0.000000 8.582230 2.492124 3.651518 7.310863 6.363695 5.066797 10.625630 10.914550 9.163134 9.732543 7.290270 1.444828 3.606605 2.559959 0.000000 10.570997 1.444600 3.625112 9.236202 8.453361 7.207800 12.652337 12.783490 11.166145 11.653675 9.306217 2.536795 2.531086 3.648060 3.051223 0.000000 13.292695 2.515825 2.367379 11.810696 11.139483 9.821592 15.408879 15.568701 13.934119 14.351343 11.981389 3.591213 1.402065 3.523020 4.936673 3.136437 0.000000 13.460033 3.647862 1.477848 11.970509 11.303898 9.981281 15.523561 15.794624 14.103620 14.518494 12.146007 3.682670 2.470809 2.574011 5.059114 4.973232 2.848586 0.000000 7.713256 3.349080 4.504319 6.206527 5.629239 4.253518 9.880786 10.020481 8.470180 8.748274 6.380076 2.457238 4.455545 3.424227 1.393415 3.693239 5.730231 5.859146 0.000000 8.270472 3.348812 4.504354 7.348046 5.970537 4.835919 10.133264 10.590842 8.640037 9.543060 7.065134 2.457156 4.455389 3.424377 1.393794 3.692074 5.729942 5.859218 2.415931 0.000000 14.454293 3.735759 2.729767 12.932832 12.296558 10.964106 16.572615 16.750846 15.108513 15.503334 13.132577 4.565953 2.403743 4.093492 5.990933 4.525924 1.404203 2.410975 6.787726 6.787562 0.000000 14.540461 4.184031 2.425230 13.015193 12.380794 11.045779 16.635217 16.864317 15.195832 15.589647 13.217160 4.616967 2.813373 3.748099 6.054531 5.284292 2.457313 1.385959 6.854422 6.854416 1.396949 0.000000 5.890433 5.124833 6.419573 4.957808 3.617386 2.421578 7.858313 8.222281 6.384414 7.133970 4.657280 4.232188 6.358944 5.222957 2.787361 5.161371 7.635130 7.785308 2.416017 2.416115 8.758151 8.834727 0.000000 6.324060 4.609693 5.851242 4.906014 4.238699 2.859275 8.486879 8.638377 7.079503 7.388736 4.995807 3.735507 5.794462 4.700459 2.413839 4.723380 7.057663 7.200720 1.394970 2.789818 8.154510 8.227781 1.394840 0.000000 6.992961 4.609387 5.851188 6.288338 4.682555 3.670120 8.779625 9.294045 7.281952 8.314621 5.845511 3.735361 5.794241 4.700500 2.413963 4.722344 7.057323 7.200708 2.789735 1.394889 8.154277 8.227693 1.395010 2.416056 0.000000 4.532142 6.549250 7.869147 3.960552 2.225460 1.302914 6.421469 6.847902 4.938582 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5.430049 7.858003 7.809274 2.465906 2.468521 8.950467 8.922486 0.000000 6.382344 4.526339 6.046407 4.793279 4.306722 2.928280 8.544077 8.732604 7.106962 7.489447 5.046200 3.809381 5.830274 4.967416 2.463058 4.447341 7.045337 7.385986 1.398422 2.825548 8.226491 8.368605 1.433121 0.000000 7.102071 4.966579 5.798024 6.240464 4.767254 3.715552 8.860301 9.423943 7.340963 8.461285 5.957238 3.780340 6.047092 4.476554 2.459409 5.386025 7.416769 6.984703 2.821219 1.400122 8.376629 8.181860 1.431618 2.451131 0.000000 4.614967 6.745265 7.969561 3.942056 2.283661 1.332494 6.460856 6.947957 4.950786 5.977514 3.485145 5.782097 7.995575 6.701222 4.325374 6.761767 9.294449 9.230701 3.807373 3.780836 10.399293 10.364047 1.450137 2.532907 2.488406 0.000000 2.860379 13.332091 14.589564 5.020912 4.638222 5.944124 1.105173 2.194293 2.188698 2.846224 4.065088 12.432636 14.605198 13.303262 10.993480 13.161725 15.858692 15.811082 10.203875 10.474523 16.996377 16.966771 8.166513 8.818684 9.128972 6.767445 0.000000 3.322741 13.752474 15.071196 5.690012 5.005354 6.385715 1.101963 2.221623 2.208403 3.408150 4.591808 12.877770 15.052853 13.785639 11.419936 13.512391 16.300541 16.316741 10.704398 10.807072 17.465442 17.465909 8.547705 9.310821 9.425939 7.103805 1.785628 0.000000 2.868855 13.364828 14.971469 4.739357 4.986101 6.195012 2.193731 1.104688 2.844891 2.186832 4.087743 12.712205 14.724573 13.799424 11.285462 12.875029 15.854116 16.297236 10.351799 10.937301 17.119575 17.320177 8.538519 8.982385 9.647220 7.206368 3.091442 2.465706 0.000000 3.320952 14.115423 15.647529 5.102465 5.643567 6.844609 2.226401 1.101955 3.412607 2.210153 4.599235 13.420006 15.451042 14.457597 11.999717 13.697037 16.595815 16.945807 11.011200 11.694685 17.833661 17.990859 9.255432 9.637371 10.408594 7.926418 2.470450 2.737445 1.786632 0.000000 2.138633 11.245346 12.428113 4.061695 2.627529 3.956699 2.233868 3.389362 1.101354 3.301665 2.746476 10.280213 12.500736 11.116306 8.830162 11.161687 13.792241 13.640528 8.190921 8.187172 14.899746 14.822362 5.966631 6.817506 6.811078 4.530998 2.440662 2.791762 3.914528 4.251296 0.000000 2.137155 11.472846 12.848414 4.176931 2.952116 4.279105 2.215034 2.938090 1.106171 3.122299 2.909637 10.635430 12.783472 11.591910 9.181802 11.206288 14.017189 14.118961 8.506803 8.576931 15.196241 15.236585 6.335719 7.133698 7.213244 4.914321 3.088962 2.450722 2.931408 3.991042 1.781906 0.000000 2.148653 11.786405 13.498686 2.791353 4.097017 4.960975 3.374992 2.214224 3.297858 1.107210 2.800188 11.256656 13.144379 12.412679 9.890348 11.221990 14.202892 14.841880 8.771950 9.806393 15.493546 15.784325 7.348917 7.459497 8.648359 6.207940 3.912562 4.227401 2.403718 2.772983 4.187919 3.685949 0.000000 2.142432 12.137081 13.663821 3.054916 4.183554 5.118942 2.941533 2.206666 3.142676 1.109703 2.931374 11.476392 13.446930 12.517652 10.103491 11.750052 14.567890 14.952059 9.019828 9.964333 15.790895 15.962856 7.512994 7.691490 8.777823 6.330428 2.939520 3.990046 3.077433 2.430717 3.723587 3.991342 1.799603 0.000000 11.201712 3.326715 2.182848 9.927392 8.927719 7.723147 13.043331 13.573544 11.571063 12.460837 9.964422 2.249558 3.314564 1.084654 3.003553 4.730111 4.583394 2.882385 4.275789 3.110414 4.943408 4.245076 5.363136 5.279071 4.392163 6.697402 13.167597 13.678604 13.883542 14.488755 10.961202 11.554713 12.600041 12.586959 0.000000 9.636817 2.104611 4.290559 7.880295 7.679721 6.364141 11.851986 11.861331 10.400837 10.618949 8.324072 2.710777 3.357293 4.004548 2.768961 1.099380 4.155015 5.615976 2.658766 3.900437 5.511367 6.122557 4.626688 3.708911 4.675029 5.891419 12.276787 12.547276 11.901516 12.791514 10.253654 10.211422 10.328562 10.928031 4.934109 0.000000 10.516787 2.139344 4.207886 8.517494 8.686470 7.327513 12.816675 12.730623 11.430850 11.373131 9.171485 3.209731 3.023750 4.292909 3.672417 1.103440 3.458427 5.398022 3.361930 5.049278 4.835247 5.652910 5.737306 4.555655 5.908785 7.015746 13.152901 13.606849 12.854766 13.580122 11.283161 11.374272 11.048622 11.537745 5.305209 1.794930 0.000000 11.403654 2.115513 3.965051 9.589617 9.466331 8.147416 13.630809 13.607396 12.183517 12.349277 10.089916 3.375703 2.686519 4.277815 4.080527 1.102390 2.897703 5.049381 4.248484 5.220948 4.256405 5.164582 6.344729 5.434751 6.220784 7.651167 14.058466 14.323615 13.625240 14.527255 12.039065 11.977944 12.013720 12.643194 5.340551 1.786844 1.800052 0.000000 13.427611 2.890847 3.438516 11.526860 11.447407 10.081781 15.667776 15.688576 14.226549 14.369578 12.081084 4.230389 2.175631 4.459511 5.450513 2.942476 1.091996 3.937200 5.839447 6.618838 2.183900 3.457490 8.128344 7.196138 7.840393 9.529879 15.993024 16.408221 15.799329 16.570533 13.986733 14.114168 14.084075 14.546092 5.484640 3.995548 3.089232 2.465650 0.000000 2.653546 9.884093 11.586003 1.014683 3.343644 3.621400 4.797084 4.152108 4.141936 2.614916 2.114903 9.398654 11.210326 10.555694 8.100791 9.360475 12.244426 12.914307 6.872750 8.223223 13.516265 13.818681 5.820255 5.638648 7.220388 4.952939 5.064725 5.809751 4.558173 4.729218 4.588408 4.637853 2.306863 2.600469 10.790021 8.567573 9.081459 10.226734 12.135488 0.000000 3.253756 8.161696 9.832067 1.023129 2.534841 2.162570 5.616959 5.358551 4.524284 3.916606 2.018334 7.631108 9.490077 8.788000 6.321688 7.715496 10.568056 11.164280 5.112442 6.466701 11.824529 12.089528 4.104337 3.859060 5.525837 3.429490 5.905753 6.567511 5.700802 6.122381 4.674202 4.849729 3.769778 4.038831 9.033564 6.916019 7.509702 8.615849 10.516336 1.780343 0.000000 13.848087 4.356499 2.118694 12.443223 11.590970 10.347642 15.736381 16.225775 14.264035 15.068870 12.582332 4.105088 3.397657 2.786720 5.354874 5.773476 3.934710 1.091127 6.527160 5.704826 3.464475 2.197332 7.990716 7.726217 7.048385 9.364863 15.855490 16.381201 16.523281 17.132362 13.666072 14.236690 15.153022 15.168715 2.707713 6.380564 6.289685 5.999965 5.026119 13.257660 11.504863 0.000000 8.269673 2.946244 4.740873 6.361585 6.360705 4.979941 10.524529 10.566663 9.139115 9.216572 6.909985 2.778468 4.209154 4.047374 2.195879 2.750496 5.251631 6.081740 1.095923 3.451577 6.489456 6.837600 3.449591 2.153886 3.915941 4.684086 10.773992 11.342165 10.808811 11.412878 8.897168 9.191649 9.051707 9.325694 4.702775 2.427365 2.570988 3.832635 5.296632 7.030054 5.345359 6.642690 0.000000 9.264040 3.998554 4.152475 8.308780 6.929197 5.848678 10.990678 11.582499 9.471154 10.616935 8.107511 2.703206 4.710244 2.862067 2.188496 4.871658 6.078602 5.174077 3.450557 1.096169 6.811930 6.420630 3.456042 3.921505 2.162150 4.649710 11.242138 11.517863 11.784632 12.570199 8.902865 9.302169 10.774486 10.915248 2.647464 4.473083 5.623355 5.531697 6.709378 9.262420 7.519514 5.142043 4.365672 0.000000 15.539922 4.692910 3.887651 13.712495 13.458495 12.095133 17.716492 17.856197 16.252921 16.552416 14.192157 5.683069 3.410543 5.269296 7.106397 5.265436 2.166866 3.432938 7.784874 8.071671 1.092930 2.188236 9.957852 9.179534 9.424139 11.402934 17.976687 18.441489 18.019336 18.743435 15.903325 16.162528 16.349703 16.687036 6.029643 6.282842 5.478408 4.843192 2.519716 14.360646 12.697642 4.370625 7.362106 7.880040 0.000000 15.728831 5.234797 3.382631 14.113130 13.524856 12.211985 17.751796 18.100591 16.274408 16.866323 14.413772 5.640606 3.882996 4.658424 7.074094 6.339068 3.448141 2.142096 8.058464 7.718125 2.196324 1.092105 9.906454 9.397628 9.109477 11.338910 17.919511 18.434626 18.348088 18.999999 15.767278 16.222145 16.827665 16.966898 4.994601 7.210444 6.718624 6.209735 4.366259 14.854469 13.125080 2.529141 7.894520 7.269092 2.528924 0.000000 5.786414 5.231119 6.895269 3.940255 3.961236 2.613032 8.056820 8.086474 6.697814 6.753986 4.426555 4.699231 6.551998 5.900936 3.456439 4.933043 7.672985 8.240632 2.168902 3.919008 8.905960 9.150394 2.177194 1.093695 3.438720 2.753096 8.331411 8.893471 8.352359 8.942446 6.526521 6.801379 6.644403 6.908307 6.260442 4.201394 4.835694 5.911373 7.707556 4.704228 2.949386 8.633565 2.483930 5.015022 9.808018 10.192016 0.000000 7.131246 5.887618 6.500678 6.630402 4.818774 4.024043 8.654465 9.372409 7.143861 8.560636 6.124105 4.652136 6.882780 5.155231 3.448903 6.367028 8.259875 7.590540 3.917147 2.162650 9.141381 8.839250 2.185440 3.446005 1.095964 2.694157 8.921015 9.117954 9.584119 10.373871 6.531090 6.957037 8.844902 8.926854 4.899656 5.643630 6.953720 7.138669 8.738956 7.637523 6.044584 7.533735 5.011888 2.481709 10.200755 9.711173 4.345548 0.000000 4.728536 7.422289 8.460045 4.594334 2.470081 2.108855 6.239628 6.941485 4.720874 6.182369 3.832939 6.357446 8.613842 7.138885 4.931522 7.544566 9.949069 9.660382 4.667778 4.094617 10.990488 10.853830 2.202674 3.509281 2.696863 1.102356 6.548506 6.749855 7.182059 7.943921 4.166748 4.592360 6.540382 6.600511 7.005855 6.666236 7.899673 8.389716 10.253507 5.601673 4.268218 9.697222 5.625471 4.769702 12.018707 11.789658 3.844460 2.434374 0.000000 0.9907615 0.0489206 0.0472087 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= 277 277 277 277 277 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 14201 LenP2D= 43929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.68D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1102.35063427931 -1102.43186411059 -0.081229831283 -1102.45317388350 -0.021309772907 -1100.67726007444 1.775913809057 -1102.61515888734 -1.937898812896 -1101.21640246291 1.398756424427 -1102.65958857879 -1.443186115879 -1102.71137209428 -0.051783515486 -1102.71679474059 -0.005422646312 -1102.71753339546 -0.000738654873 -1102.71764934405 -0.000115948588 -1102.71766616074 -0.000016816693 -1102.71767412072 -0.000007959975 -1102.71775635760 -0.000082236888 -1102.71775560794 0.000000749661 -1102.71775683766 -0.000001229720 -1102.71775691792 -0.000000080252 -1102.71775699104 -0.000000073128 -1102.71775699383 -0.000000002783 -1102.71775699400 -0.000000000169 -1102.71775699410 -0.000000000100 -1102.71775699411 -0.000000000017 -1102.71775699 22 1.098887399510e+03 -6.641330907572e+03 2.391562583778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.36005970e+00 1.12477586e+00 -1.44844266e-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 7 7 7 7 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 -0.011412515 -0.011499231 -0.001424742 0.020381761 -0.005061171 0.020990168 0.040280125 -0.004633121 0.085661978 0.020447904 0.017305458 0.003043170 0.021301685 -0.029186855 -0.004891498 -0.010512811 0.008952506 0.000990981 -0.005721777 -0.005950078 0.003143575 -0.009056703 0.002599935 -0.002771616 -0.000930266 -0.016468214 -0.000659092 -0.007869634 0.007731459 -0.001767918 -0.025314304 0.047821653 0.007097459 -0.000178331 -0.001950818 0.015036577 0.014022003 0.011425499 -0.074090009 -0.020145815 -0.004671381 0.015169061 0.008591012 -0.000982494 0.001044432 0.002189833 0.003856194 -0.006598681 0.018828616 0.002617659 0.001422350 -0.023661859 0.001135901 -0.036734234 -0.011856450 0.015355276 0.000985260 -0.003939208 -0.017305748 -0.002755228 -0.001728195 0.004116993 -0.036295565 -0.008689223 -0.004165604 0.023746499 -0.033527625 0.001641263 -0.000561634 0.014721192 0.022678405 0.002980238 0.010234611 -0.014225930 -0.001901462 0.016618815 -0.024891526 -0.002664471 -0.001375717 -0.001662282 0.005504390 -0.002719729 -0.004444933 -0.001877081 -0.000895899 0.001473902 -0.005273245 -0.004406608 0.003475759 0.001645029 0.007104676 -0.002575544 0.000391942 0.002959169 -0.005188431 -0.005994948 0.004927642 0.006505970 -0.002565910 -0.000848950 0.005990780 0.008076318 -0.001320681 -0.000509152 0.002368199 -0.005052862 -0.001262428 0.000742468 -0.003652590 0.005024441 -0.007874298 0.002975747 -0.001012732 -0.005752857 -0.001538044 0.000585539 -0.004435253 -0.004860427 -0.002281713 -0.000560901 0.005143613 -0.007389667 -0.000735677 -0.011348811 -0.002260728 0.004977282 0.003721816 0.004899896 0.001216893 0.004860935 -0.003867717 0.000253075 0.002666290 0.000669421 -0.002508172 0.002853623 -0.000111903 0.004334631 -0.006916414 0.000056891 0.000092042 -0.004001038 -0.004499106 -0.000453561 -0.001348584 0.002137707 0.000234041 0.085661978 0.014738681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.75852599078 -1102.75855109276 -0.000025101981 -1102.75854961278 0.000001479981 -1102.75855131458 -0.000001701796 -1102.75855137285 -0.000000058278 -1102.75855139506 -0.000000022205 -1102.75855139691 -0.000000001850 -1102.75855139701 -0.000000000100 -1102.75855139700 0.000000000012 -1102.75855140 9 1.097403505927e+03 -6.592634963523e+03 2.368107429599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.229636 -14.201975 -14.111823 -14.098167 -14.093927 -14.071515 -10.128126 -10.088587 -10.086454 -10.081740 -10.068185 -10.060109 -10.056387 -10.050729 -10.047691 -10.024010 -10.018468 -10.007807 -10.007479 -10.006061 -10.000994 -9.995333 -9.994747 -9.993627 -9.977062 -9.971452 -1.109743 -1.010977 -1.008508 -0.958744 -0.906741 -0.906094 -0.880389 -0.849569 -0.841125 -0.822550 -0.796798 -0.782741 -0.774182 -0.770391 -0.747091 -0.726416 -0.712841 -0.697854 -0.675239 -0.650980 -0.646337 -0.617305 -0.613811 -0.603072 -0.599739 -0.586306 -0.577738 -0.573300 -0.572486 -0.559716 -0.553188 -0.546513 -0.539786 -0.532882 -0.523283 -0.520441 -0.517681 -0.503491 -0.487544 -0.481512 -0.473169 -0.470489 -0.466782 -0.464063 -0.463338 -0.459087 -0.445349 -0.441666 -0.436517 -0.428722 -0.424252 -0.415268 -0.414646 -0.394021 -0.388779 -0.384782 -0.383586 -0.365868 -0.364484 -0.363382 -0.338872 -0.323079 -0.317751 -0.289654 -0.255317 -0.245024 -0.207540 -0.175199 -0.167657 -0.131623 -0.124987 -0.078689 -0.056772 -0.049666 -0.045663 -0.037535 -0.032183 -0.025159 -0.022284 -0.006993 0.003677 0.005560 0.007189 0.009130 0.013279 0.015061 0.016287 0.020067 0.033014 0.033537 0.043623 0.046170 0.052010 0.056080 0.058980 0.064268 0.065841 0.072398 0.075354 0.076351 0.081890 0.088948 0.093958 0.102247 0.104591 0.109142 0.114109 0.115923 0.118582 0.124227 0.133117 0.135106 0.138674 0.144232 0.146847 0.149369 0.154252 0.160607 0.165064 0.170710 0.173163 0.180265 0.188588 0.190961 0.193156 0.201639 0.207926 0.209601 0.213390 0.218273 0.220550 0.221782 0.222410 0.228007 0.229751 0.234531 0.242929 0.248115 0.249237 0.255464 0.256239 0.259860 0.262414 0.272454 0.275562 0.278875 0.280767 0.286373 0.292515 0.295037 0.305162 0.306912 0.311753 0.313946 0.320054 0.322622 0.325255 0.333141 0.337167 0.343112 0.347753 0.352131 0.359314 0.369350 0.373452 0.376523 0.387482 0.391188 0.395171 0.400065 0.408881 0.424266 0.427214 0.444769 0.450034 0.450955 0.454126 0.457387 0.476526 0.488748 0.491575 0.496484 0.509752 0.523923 0.531942 0.535029 0.542390 0.546311 0.573589 0.580310 0.586376 0.599511 0.605910 0.635647 0.652928 0.659326 0.677273 0.694742 0.710604 0.726503 0.741414 0.751335 0.763481 0.766318 0.788958 0.800024 0.810472 0.815639 0.819533 0.835664 0.839837 0.846287 0.856419 0.865898 0.874529 0.884757 0.890918 0.901628 0.921264 0.928772 0.941915 0.949351 0.952569 0.962528 0.981838 0.997311 1.003236 1.017553 1.019525 1.033005 1.042913 1.059263 1.065135 1.078940 1.088298 1.092864 1.114869 1.119724 1.128555 1.154875 1.173960 1.184523 1.203291 1.228038 1.261569 1.298291 1.314976 1.325660 1.340040 1.387136 1.398246 1.425321 1.429685 1.513168 22.163035 22.243371 22.309417 22.338069 22.379207 22.410999 22.425000 22.427975 22.465267 22.479187 22.490641 22.495842 22.525834 22.539673 22.583312 22.586058 22.593546 22.606040 22.652851 22.698011 31.304327 31.366638 31.405078 31.434806 31.444598 31.514649 22.044160 22.045107 22.045717 22.046455 22.045904 22.046288 15.955025 15.954887 15.955865 15.958493 15.953777 15.956887 15.954424 15.955964 15.955195 15.954033 15.958786 15.954237 15.954901 15.954316 15.958650 15.954254 15.953388 15.954068 15.957606 15.957490 1.825239 2.005380 1.902483 1.949829 1.684652 1.832843 1.528446 1.710819 1.705176 1.778104 1.591770 1.645182 1.663570 1.679514 1.519214 1.699404 1.541911 1.650244 1.703920 1.627870 1.442968 1.364033 1.377094 1.583645 1.571836 1.462805 1.300562 1.289070 1.254024 1.496722 1.311970 1.421446 1.372506 1.359503 1.049122 1.208672 1.414137 1.430610 1.266345 1.410851 1.395703 1.390771 1.211113 1.388186 1.255540 1.027425 1.234220 1.387877 1.459982 1.137177 1.257922 1.604629 1.195801 1.397903 1.311961 1.290821 1.282712 1.455033 1.599675 1.225262 1.435532 1.148178 1.348808 1.696229 1.908731 1.635190 1.626972 1.668470 1.646391 1.401701 1.722987 1.781549 1.818017 2.015571 1.616910 1.589099 1.303096 1.588962 1.366643 1.208162 1.401669 1.387822 1.444718 1.270933 1.477964 1.350264 1.543058 1.454226 1.312866 1.405663 1.409335 1.383048 1.203414 1.315748 1.366747 1.283874 1.499558 1.172087 1.533448 1.572783 1.647630 1.362760 1.570350 1.470042 1.571803 1.505112 1.143888 1.463733 1.469386 1.369830 1.488924 1.445194 1.367830 1.504569 1.285614 1.517560 1.553183 1.687540 1.250826 1.490022 1.449207 1.528775 1.673399 1.822398 1.461641 1.521232 1.835878 1.651229 1.493847 1.602852 1.747605 1.466173 1.565052 1.801414 1.565880 1.830039 1.896395 1.742161 1.862454 1.515936 1.730804 1.718033 1.531971 1.553929 1.691958 1.899524 1.637455 1.674230 1.608347 1.762529 1.627800 1.683398 1.933630 1.757519 1.855789 1.609339 1.706382 2.116538 2.478983 1.882064 1.888392 2.211022 1.771309 2.075599 2.427101 2.638592 2.623648 2.101802 2.430261 2.075207 2.377494 3.078306 2.391441 1.932325 2.259391 2.316806 1.895748 2.256247 2.716508 2.197007 1.805660 2.599767 2.205812 2.182198 2.640225 2.705855 2.255868 2.162167 2.173648 2.091877 2.413468 2.322529 2.258383 2.107880 2.339725 2.216447 2.381882 2.414062 2.483343 2.349947 2.700870 2.823473 2.872063 2.768174 2.672666 2.878606 2.977872 2.787622 2.761973 2.857972 2.827510 2.880013 2.872749 2.835935 2.955776 2.838299 2.979653 3.063616 2.916212 2.947382 2.846110 2.763919 2.758496 2.915316 2.747540 2.576509 2.732652 2.802147 2.704906 2.620409 2.674930 2.732630 2.731209 3.068830 2.717056 2.646308 2.726792 2.766578 2.712778 2.915028 2.767601 2.982968 2.894370 3.028743 3.111070 3.185971 2.861359 2.898335 3.133097 3.290082 3.589214 4.101577 3.976182 3.991927 57.406425 57.409506 57.399451 57.406338 57.407483 57.395797 57.411358 57.397586 57.406860 57.406912 57.408528 57.399086 57.402183 57.393164 57.396265 57.370662 57.388010 57.390795 57.401149 57.380057 80.070582 80.078629 80.072680 80.084181 80.073522 80.046723 1.097403505927D+03 PT11494.100S 2017-07-23T18:22:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N N N N 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 -0.109248 -0.178120 -0.161530 -0.670428 -0.118680 -0.088313 -0.458967 -0.464772 -0.381785 -0.430208 0.276634 0.241057 0.442407 -0.339030 0.305449 -0.627504 -0.347005 -0.130446 -0.413845 -0.417721 -0.142834 -0.186570 0.465217 -0.375334 -0.385168 -0.425812 0.230001 0.248622 0.235425 0.247758 0.257213 0.237050 0.240223 0.244209 0.308631 0.291495 0.271852 0.246497 0.273339 0.342643 0.343706 0.292361 0.248490 0.251957 0.273021 0.273334 0.272147 0.253327 0.239253 1.00000 -14.07151 -10.12813 -10.08859 -10.08645 -10.08174 -10.06818 -10.06011 -10.05639 -10.05073 -10.04769 -10.02401 -10.01847 -10.00781 -10.00748 -10.00606 -10.00099 -9.99533 -9.99475 -9.99363 -9.97706 -9.97145 -1.10974 -1.01098 -1.00851 -0.95874 -0.90674 -0.90609 -0.88039 -0.84957 -0.84112 -0.82255 -0.79680 -0.78274 -0.77418 -0.77039 -0.74709 -0.72642 -0.71284 -0.69785 -0.67524 -0.65098 -0.64634 -0.61730 -0.61381 -0.60307 -0.59974 -0.58631 -0.57774 -0.57330 -0.57249 -0.55972 -0.55319 -0.54651 -0.53979 -0.53288 -0.52328 -0.52044 -0.51768 -0.50349 -0.48754 -0.48151 -0.47317 -0.47049 -0.46678 -0.46406 -0.46334 -0.45909 -0.44535 -0.44167 -0.43652 -0.42872 -0.42425 -0.41527 -0.41465 -0.39402 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0.23507 1.17434 0.81410 0.76163 0.51939 0.89528 0.91003 0.80210 0.08850 0.21308 0.22797 0.51329 0.25473 0.51226 0.24249 0.51333 0.25002 0.51236 0.24237 0.51151 0.22355 0.51258 0.24377 0.51382 0.24891 0.51240 0.24456 0.50565 0.19286 0.50532 0.20179 0.50775 0.23144 0.50892 0.23812 0.50840 0.22396 0.49104 0.16971 0.47400 0.16715 0.50851 0.21768 0.51790 0.24416 0.51542 0.24501 0.50951 0.22034 0.50781 0.23009 0.51222 0.22986 0.51309 0.24479 0.51026 0.24488 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 N N N N 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 -0.132468 -0.224218 -0.174667 -0.644940 -0.151548 -0.117274 -0.450761 -0.448546 -0.360857 -0.400818 0.306435 0.321912 0.422107 -0.341547 0.301818 -0.647284 -0.320797 -0.157890 -0.345359 -0.390879 -0.155450 -0.198904 0.455389 -0.400549 -0.386886 -0.406414 0.231981 0.245249 0.236647 0.245270 0.264944 0.243647 0.237264 0.243035 0.301487 0.292884 0.260808 0.252959 0.267645 0.339247 0.358853 0.273817 0.237944 0.239565 0.270147 0.262093 0.257926 0.242116 0.244866 1.00000 3.45150178e+00 1.17653477e+00 -5.02960562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7728 2.9905 -1.2784 9.3563 76.1351 -130.2242 -141.4388 -10.5898 2.4888 -15.2216 141.3111 -65.0482 -76.2629 -10.5898 2.4888 -15.2216 203.1917 21.2487 0.3323 -11.6998 115.1671 3.5349 76.6461 5.0850 0.5369 -49.4577 -12637.7505 -954.2074 -596.8692 -210.8147 361.9110 -50.0418 174.9169 12.1365 193.7758 -4189.7214 -4224.1403 -260.0069 -347.0652 20.9388 19.5336 0 -1102.7585514 6.299E-9 3.716E-5 105.0613413,-48.3617519,-56.6995895,-7.8732623,1.8503987,-11.316866 C01 [X(C20H23N6)] 3.8534444 1.1822476 -0.4500573 @ -0.000020290 -0.000014758 0.000075249 -0.000015823 -0.000141644 -0.000013785 0.000029303 0.000017567 0.000055779 -0.000054242 0.000050644 0.000022915 -0.000053759 0.000035218 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-0.000004002 -0.000004038 -0.000009772 0.000000245 -0.000020840 0.000012433 0.000001152 -0.000021441 0.000001495 0.000006627 0.000001020 -0.000000207 -0.000008418 -0.000002585 -0.000001271 0.000003658 -0.000004577 -0.000009315 -0.000010608 -0.000013648 -0.000011847 -0.000000716 -0.000004271 -0.000006122 -0.000025229 -0.000005439 -0.000002002 -0.000040982 -0.000007953 0.000002355 -0.000012497 -0.000001398 -0.000013047 -0.000004242 0.000015990 -0.000003073 0.000001132 0.000000598 0.000006188 -0.000012292 0.000006300 -0.000003285 0.000003442 -0.000006884 -0.000014397 -0.000005272 -0.000008867 -0.000000510 -0.000001535 0.000006262 0.000000170 -0.000005348 -0.000034487 324.2541999999998 AuxInfo=1/0/N:16,21,22,7,8,17,24,25,19,20,9,10,18,26,14,23,15,12,13,11,4,6,5,2,1,3/E:(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:49NNNNN2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s7;s1s8;s1s4s5;s2;s2s3;s3s12;s12;s2;s13;s3;s15;s15;s17;s18s21;;s19s23;s20s23;s6s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s16;s16;s17;s4;s4;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000147774 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2541999999998 1 1 AuxInfo=1/0/N:16,21,22,7,8,17,24,25,19,20,9,10,18,26,14,23,15,12,13,11,4,6,5,2,1,3/E:(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:49NNNNN2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s7;s1s8;s1s4s5;s2;s2s3;s3s12;s12;s2;s13;s3;s15;s15;s17;s18s21;;s19s23;s20s23;s6s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s16;s16;s17;s4;s4;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9859.inp" -scrdir="/scratch/" chk=000147774-Freq.chk nprocshared=8 mem=21GB #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 000147774 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000058 0.085179 0.024724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.3654581585 306 716 306 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 AuxInfo=1/0/N:16,21,22,7,8,17,24,25,19,20,9,10,18,26,14,23,15,12,13,11,4,6,5,2,1,3/E:(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:49NNNNN2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s7;s1s8;s1s4s5;s2;s2s3;s3s12;s12;s2;s13;s3;s15;s15;s17;s18s21;;s19s23;s20s23;s6s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s16;s16;s17;s4;s4;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.879123 0.000000 12.363862 2.241132 0.000000 2.372688 9.156654 10.804422 0.000000 2.337037 8.776954 10.151633 2.407763 0.000000 3.533594 7.419880 8.839845 2.609765 1.383462 0.000000 2.376906 13.037484 14.389538 4.713434 4.266408 5.621429 0.000000 2.380334 13.202523 14.733641 4.359363 4.667882 5.901557 1.551010 0.000000 1.492367 11.566981 12.906429 3.762030 2.800972 4.180010 1.545946 2.436976 0.000000 1.484221 11.941936 13.521927 2.897230 3.742143 4.792963 2.434294 1.548008 2.477399 0.000000 1.360311 9.541705 11.054332 1.371901 1.377689 2.276081 3.685107 3.697372 2.506601 2.517212 0.000000 10.133161 1.425085 2.268145 8.591784 7.932695 6.609359 12.188981 12.494803 10.703223 11.290972 8.821447 0.000000 12.206361 1.382233 1.407380 10.489190 10.078202 8.725176 14.341945 14.543376 12.867879 13.280671 10.869401 2.293188 0.000000 11.161540 2.262906 1.400845 9.727295 8.914326 7.637933 13.121544 13.536883 11.637060 12.368363 9.877848 1.399483 2.284638 0.000000 8.701055 2.562294 3.691737 7.250358 6.481627 5.170425 10.736650 11.063937 9.247002 9.889508 7.402727 1.458017 3.697236 2.569514 0.000000 10.548059 1.474184 3.658083 8.707656 8.590394 7.242915 12.785845 12.792563 11.344718 11.506789 9.214441 2.594203 2.512706 3.695656 3.160029 0.000000 13.390807 2.552856 2.450314 11.578565 11.320109 9.956293 15.575346 15.700839 14.112874 14.406558 12.044932 3.684010 1.409751 3.620273 5.047046 3.145210 0.000000 13.661596 3.563308 1.390505 12.132435 11.433647 10.140306 15.645607 16.037430 14.165679 14.835263 12.362260 3.633165 2.434282 2.531658 5.019856 4.904812 2.845368 0.000000 7.772792 3.154301 4.738336 6.088963 5.701068 4.325275 9.942046 10.115880 8.501915 8.847882 6.430188 2.534050 4.448140 3.782245 1.431953 3.208162 5.656630 6.096070 0.000000 8.376556 3.760658 4.415236 7.286011 6.059247 4.895695 10.217278 10.721209 8.700930 9.687112 7.170240 2.490501 4.729096 3.106951 1.428294 4.422499 6.113689 5.600493 2.453387 0.000000 14.604587 3.758322 2.794858 12.834034 12.488070 11.131877 16.749791 16.938302 15.279346 15.653886 13.262132 4.643474 2.414333 4.177346 6.083696 4.531159 1.404524 2.448953 6.835228 7.014756 0.000000 14.722835 4.146136 2.398112 13.081355 12.532939 11.208083 16.775431 17.088695 15.296777 15.846454 13.400869 4.617897 2.790927 3.748469 6.066419 5.253552 2.457384 1.390831 7.016059 6.790366 1.428487 0.000000 5.936390 5.314068 6.531199 4.855686 3.650271 2.429832 7.883046 8.294376 6.382792 7.222765 4.705835 4.332878 6.549050 5.286539 2.875754 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0.000000 3.322741 13.752473 15.071197 5.690012 5.005354 6.385715 1.101963 2.221623 2.208403 3.408151 4.591809 12.877770 15.052854 13.785639 11.419936 13.512391 16.300541 16.316742 10.704399 10.807072 17.465442 17.465910 8.547706 9.310821 9.425939 7.103806 1.785628 0.000000 2.868854 13.364828 14.971469 4.739356 4.986100 6.195012 2.193731 1.104688 2.844892 2.186832 4.087743 12.712205 14.724573 13.799423 11.285463 12.875029 15.854116 16.297237 10.351799 10.937301 17.119575 17.320177 8.538520 8.982385 9.647219 7.206368 3.091442 2.465706 0.000000 3.320951 14.115422 15.647528 5.102464 5.643566 6.844609 2.226401 1.101955 3.412608 2.210153 4.599235 13.420005 15.451042 14.457596 11.999716 13.697036 16.595814 16.945807 11.011200 11.694685 17.833660 17.990859 9.255432 9.637371 10.408593 7.926418 2.470450 2.737446 1.786632 0.000000 2.138633 11.245346 12.428114 4.061695 2.627529 3.956700 2.233868 3.389361 1.101353 3.301665 2.746476 10.280213 12.500737 11.116307 8.830162 11.161688 13.792242 13.640528 8.190921 8.187172 14.899747 14.822363 5.966632 6.817507 6.811078 4.530999 2.440661 2.791761 3.914528 4.251295 0.000000 2.137154 11.472846 12.848414 4.176930 2.952116 4.279105 2.215034 2.938089 1.106170 3.122299 2.909637 10.635429 12.783472 11.591910 9.181802 11.206288 14.017189 14.118962 8.506803 8.576931 15.196241 15.236585 6.335719 7.133698 7.213244 4.914321 3.088962 2.450722 2.931408 3.991042 1.781906 0.000000 2.148652 11.786404 13.498686 2.791353 4.097017 4.960975 3.374993 2.214223 3.297859 1.107210 2.800188 11.256656 13.144379 12.412679 9.890349 11.221990 14.202893 14.841881 8.771950 9.806393 15.493546 15.784325 7.348917 7.459497 8.648358 6.207940 3.912563 4.227401 2.403717 2.772982 4.187919 3.685949 0.000000 2.142431 12.137081 13.663820 3.054915 4.183554 5.118941 2.941533 2.206665 3.142676 1.109703 2.931374 11.476391 13.446930 12.517651 10.103491 11.750051 14.567889 14.952058 9.019827 9.964332 15.790895 15.962856 7.512994 7.691489 8.777822 6.330428 2.939520 3.990046 3.077432 2.430717 3.723586 3.991341 1.799603 0.000000 11.201712 3.326714 2.182849 9.927392 8.927719 7.723147 13.043331 13.573544 11.571063 12.460837 9.964421 2.249559 3.314563 1.084654 3.003553 4.730112 4.583394 2.882385 4.275789 3.110414 4.943408 4.245076 5.363135 5.279071 4.392164 6.697401 13.167597 13.678604 13.883542 14.488755 10.961203 11.554713 12.600041 12.586958 0.000000 9.636818 2.104610 4.290559 7.880295 7.679721 6.364141 11.851987 11.861331 10.400838 10.618949 8.324072 2.710778 3.357293 4.004548 2.768961 1.099380 4.155015 5.615977 2.658766 3.900437 5.511367 6.122557 4.626688 3.708911 4.675029 5.891420 12.276787 12.547277 11.901516 12.791514 10.253655 10.211423 10.328562 10.928031 4.934109 0.000000 10.516787 2.139344 4.207885 8.517494 8.686470 7.327513 12.816676 12.730623 11.430850 11.373131 9.171485 3.209730 3.023750 4.292909 3.672417 1.103440 3.458427 5.398022 3.361930 5.049277 4.835246 5.652910 5.737306 4.555655 5.908785 7.015746 13.152901 13.606850 12.854766 13.580122 11.283162 11.374272 11.048623 11.537744 5.305209 1.794929 0.000000 11.403654 2.115513 3.965050 9.589617 9.466331 8.147415 13.630809 13.607395 12.183517 12.349276 10.089915 3.375703 2.686520 4.277815 4.080526 1.102390 2.897704 5.049382 4.248483 5.220947 4.256406 5.164583 6.344728 5.434751 6.220784 7.651166 14.058465 14.323615 13.625239 14.527254 12.039065 11.977943 12.013719 12.643193 5.340551 1.786843 1.800052 0.000000 13.427611 2.890847 3.438515 11.526860 11.447407 10.081781 15.667776 15.688576 14.226549 14.369577 12.081083 4.230389 2.175631 4.459511 5.450512 2.942476 1.091996 3.937200 5.839446 6.618837 2.183900 3.457490 8.128343 7.196137 7.840393 9.529878 15.993024 16.408221 15.799329 16.570532 13.986733 14.114167 14.084075 14.546091 5.484640 3.995548 3.089231 2.465650 0.000000 2.653546 9.884093 11.586003 1.014683 3.343644 3.621400 4.797084 4.152107 4.141936 2.614915 2.114903 9.398654 11.210327 10.555694 8.100791 9.360475 12.244426 12.914307 6.872750 8.223223 13.516265 13.818682 5.820256 5.638648 7.220387 4.952940 5.064725 5.809751 4.558173 4.729217 4.588408 4.637853 2.306863 2.600468 10.790021 8.567573 9.081459 10.226734 12.135488 0.000000 3.253757 8.161695 9.832066 1.023130 2.534841 2.162570 5.616959 5.358551 4.524284 3.916606 2.018334 7.631107 9.490077 8.788000 6.321688 7.715496 10.568056 11.164280 5.112442 6.466701 11.824529 12.089528 4.104338 3.859060 5.525836 3.429490 5.905753 6.567512 5.700803 6.122381 4.674203 4.849729 3.769779 4.038831 9.033563 6.916019 7.509702 8.615849 10.516335 1.780343 0.000000 13.848087 4.356499 2.118694 12.443223 11.590971 10.347642 15.736382 16.225775 14.264035 15.068870 12.582332 4.105088 3.397657 2.786720 5.354874 5.773476 3.934710 1.091126 6.527160 5.704826 3.464475 2.197332 7.990716 7.726217 7.048385 9.364863 15.855490 16.381201 16.523281 17.132362 13.666072 14.236690 15.153023 15.168715 2.707713 6.380564 6.289684 5.999965 5.026118 13.257660 11.504863 0.000000 8.269673 2.946244 4.740873 6.361586 6.360705 4.979941 10.524529 10.566662 9.139115 9.216572 6.909985 2.778467 4.209155 4.047373 2.195879 2.750496 5.251631 6.081740 1.095923 3.451576 6.489456 6.837600 3.449591 2.153886 3.915941 4.684086 10.773992 11.342165 10.808811 11.412878 8.897169 9.191649 9.051707 9.325694 4.702775 2.427365 2.570988 3.832635 5.296632 7.030054 5.345359 6.642689 0.000000 9.264040 3.998553 4.152475 8.308781 6.929197 5.848678 10.990678 11.582498 9.471153 10.616934 8.107510 2.703206 4.710244 2.862066 2.188496 4.871659 6.078602 5.174077 3.450557 1.096169 6.811930 6.420630 3.456041 3.921504 2.162150 4.649709 11.242138 11.517863 11.784632 12.570199 8.902865 9.302169 10.774486 10.915247 2.647464 4.473083 5.623355 5.531697 6.709378 9.262421 7.519514 5.142044 4.365672 0.000000 15.539923 4.692910 3.887650 13.712496 13.458495 12.095134 17.716492 17.856197 16.252921 16.552415 14.192157 5.683069 3.410543 5.269296 7.106396 5.265436 2.166866 3.432938 7.784874 8.071671 1.092930 2.188236 9.957852 9.179534 9.424139 11.402934 17.976687 18.441489 18.019336 18.743434 15.903325 16.162528 16.349703 16.687036 6.029643 6.282842 5.478407 4.843192 2.519717 14.360646 12.697642 4.370624 7.362106 7.880040 0.000000 15.728832 5.234797 3.382631 14.113130 13.524856 12.211986 17.751796 18.100591 16.274408 16.866322 14.413772 5.640606 3.882995 4.658424 7.074093 6.339068 3.448141 2.142095 8.058464 7.718125 2.196324 1.092105 9.906453 9.397627 9.109478 11.338910 17.919511 18.434627 18.348088 18.999998 15.767278 16.222145 16.827665 16.966898 4.994601 7.210444 6.718624 6.209736 4.366259 14.854469 13.125080 2.529140 7.894520 7.269092 2.528924 0.000000 5.786415 5.231119 6.895269 3.940255 3.961236 2.613032 8.056820 8.086473 6.697814 6.753986 4.426554 4.699230 6.551998 5.900936 3.456439 4.933043 7.672985 8.240632 2.168902 3.919009 8.905960 9.150394 2.177195 1.093695 3.438720 2.753096 8.331411 8.893472 8.352359 8.942446 6.526521 6.801379 6.644403 6.908307 6.260442 4.201394 4.835693 5.911373 7.707555 4.704228 2.949385 8.633565 2.483930 5.015022 9.808018 10.192016 0.000000 7.131246 5.887617 6.500678 6.630402 4.818774 4.024043 8.654465 9.372409 7.143861 8.560636 6.124105 4.652136 6.882779 5.155231 3.448903 6.367028 8.259874 7.590540 3.917147 2.162650 9.141381 8.839250 2.185439 3.446005 1.095964 2.694157 8.921016 9.117955 9.584119 10.373870 6.531090 6.957037 8.844902 8.926853 4.899656 5.643630 6.953720 7.138668 8.738956 7.637523 6.044584 7.533735 5.011888 2.481709 10.200755 9.711172 4.345548 0.000000 4.728536 7.422289 8.460046 4.594335 2.470081 2.108856 6.239628 6.941484 4.720874 6.182369 3.832939 6.357446 8.613842 7.138885 4.931523 7.544567 9.949069 9.660383 4.667779 4.094617 10.990489 10.853831 2.202675 3.509282 2.696863 1.102356 6.548505 6.749855 7.182058 7.943920 4.166748 4.592359 6.540383 6.600510 7.005855 6.666237 7.899673 8.389716 10.253507 5.601673 4.268218 9.697222 5.625472 4.769702 12.018707 11.789658 3.844461 2.434374 0.000000 C20H23N6(1+) 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 0 324.2541999999998 AuxInfo=1/0/N:16,21,22,7,8,17,24,25,19,20,9,10,18,26,14,23,15,12,13,11,4,6,5,2,1,3/E:(4,5)(7,8)(9,10)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:49NNNNN2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s7;s1s8;s1s4s5;s2;s2s3;s3s12;s12;s2;s13;s3;s15;s15;s17;s18s21;;s19s23;s20s23;s6s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s16;s16;s16;s17;s4;s4;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9907615 0.0489206 0.0472087 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= 20503 NPrTT= 104811 LenC2= 14201 LenP2D= 43929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.68D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1102.40116181951 -1102.46886298500 -0.067701165485 -1102.30802538779 0.160837597210 -1100.80380758636 1.504217801431 -1100.80394730090 -0.000139714545 -1093.11924308523 7.684704215675 -1085.27385366978 7.845389415446 -1101.94478348454 -16.670929814760 -1102.57069562206 -0.625912137526 -1102.66397615505 -0.093280532988 -1102.73610160363 -0.072125448575 -1102.75549224844 -0.019390644814 -1102.75788245502 -0.002390206575 -1102.75840680441 -0.000524349393 -1102.75849257196 -0.000085767551 -1102.75851112752 -0.000018555562 -1102.75851322675 -0.000002099228 -1102.75851369089 -0.000000464138 -1102.75851387911 -0.000000188220 -1102.75851391705 -0.000000037942 -1102.75851392163 -0.000000004582 -1102.75851392207 -0.000000000439 -1102.75851392209 -0.000000000020 -1102.75851392 23 1.097403797736e+03 -6.592635588152e+03 2.368107818335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 2818572288 MDV= 1715107035 LenX= 1715107035 LenY= 1715012958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642609. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.21D+04 1.00D+02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.25D+03 1.28D+01. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.97D+00 1.75D-01. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.69D-03 4.12D-03. 92 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.77D-07 8.49D-05. 14 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.13D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.17D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 696 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 465.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1027.456 3.429 235.684 7.346 -3.151 132.976 2485.830 14.676 494.247 20.553 -9.172 224.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4198.700S 2017-07-23T18:31:43.000+02:00 -14.22964 -14.20198 -14.11182 -14.09816 -14.09393 -14.07151 -10.12812 -10.08858 -10.08645 -10.08174 -10.06818 -10.06011 -10.05638 -10.05072 -10.04768 -10.02401 -10.01847 -10.00780 -10.00748 -10.00606 -10.00099 -9.99533 -9.99474 -9.99362 -9.97705 -9.97144 -1.10974 -1.01098 -1.00851 -0.95874 -0.90674 -0.90609 -0.88038 -0.84957 -0.84112 -0.82255 -0.79679 -0.78274 -0.77418 -0.77039 -0.74709 -0.72641 -0.71284 -0.69785 -0.67524 -0.65098 -0.64633 -0.61730 -0.61381 -0.60307 -0.59974 -0.58631 -0.57774 -0.57330 -0.57249 -0.55971 -0.55319 -0.54651 -0.53978 -0.53288 -0.52328 -0.52044 -0.51768 -0.50349 -0.48754 -0.48151 -0.47317 -0.47049 -0.46678 -0.46406 -0.46333 -0.45909 -0.44534 -0.44166 -0.43651 -0.42872 -0.42425 -0.41527 -0.41464 -0.39402 -0.38878 -0.38478 -0.38359 -0.36587 -0.36448 -0.36338 -0.33887 -0.32308 -0.31775 -0.28965 -0.25531 -0.24502 -0.20753 -0.17520 -0.16766 -0.13162 -0.12498 -0.07869 -0.05677 -0.04966 -0.04565 -0.03753 -0.03219 -0.02516 -0.02228 -0.00699 0.00367 0.00556 0.00719 0.00913 0.01329 0.01507 0.01629 0.02007 0.03301 0.03354 0.04362 0.04617 0.05201 0.05608 0.05898 0.06427 0.06584 0.07240 0.07537 0.07635 0.08190 0.08895 0.09396 0.10224 0.10459 0.10915 0.11414 0.11593 0.11860 0.12423 0.13311 0.13511 0.13869 0.14424 0.14685 0.14938 0.15426 0.16062 0.16504 0.17074 0.17316 0.18027 0.18859 0.19095 0.19318 0.20165 0.20793 0.20962 0.21339 0.21828 0.22056 0.22182 0.22243 0.22800 0.22979 0.23454 0.24293 0.24813 0.24924 0.25541 0.25625 0.25985 0.26241 0.27244 0.27555 0.27889 0.28078 0.28641 0.29251 0.29504 0.30515 0.30690 0.31176 0.31395 0.32005 0.32262 0.32525 0.33315 0.33717 0.34312 0.34774 0.35215 0.35934 0.36935 0.37344 0.37653 0.38748 0.39118 0.39517 0.40007 0.40888 0.42426 0.42721 0.44477 0.45002 0.45096 0.45412 0.45737 0.47652 0.48877 0.49157 0.49650 0.50975 0.52391 0.53195 0.53499 0.54240 0.54629 0.57358 0.58032 0.58639 0.59953 0.60590 0.63566 0.65295 0.65933 0.67728 0.69476 0.71061 0.72650 0.74143 0.75135 0.76349 0.76632 0.78900 0.80004 0.81048 0.81566 0.81955 0.83567 0.83985 0.84629 0.85642 0.86589 0.87453 0.88476 0.89090 0.90164 0.92127 0.92878 0.94190 0.94935 0.95259 0.96253 0.98186 0.99734 1.00324 1.01755 1.01953 1.03299 1.04292 1.05927 1.06513 1.07893 1.08829 1.09287 1.11486 1.11972 1.12855 1.15488 1.17397 1.18453 1.20329 1.22803 1.26155 1.29828 1.31498 1.32567 1.34004 1.38714 1.39826 1.42531 1.42969 1.51319 22.16304 22.24337 22.30942 22.33807 22.37921 22.41100 22.42500 22.42798 22.46527 22.47919 22.49064 22.49585 22.52584 22.53968 22.58331 22.58606 22.59355 22.60605 22.65285 22.69801 31.30432 31.36664 31.40507 31.43481 31.44460 31.51465 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 N N N N 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 -0.132465 -0.224104 -0.174763 -0.644975 -0.151557 -0.117271 -0.450535 -0.448493 -0.361038 -0.400802 0.306494 0.321855 0.422176 -0.341548 0.302036 -0.647285 -0.320926 -0.157891 -0.345467 -0.390955 -0.155390 -0.198935 0.455412 -0.400573 -0.386892 -0.406432 0.231901 0.245189 0.236609 0.245248 0.264982 0.243678 0.237285 0.243018 0.301471 0.292899 0.260817 0.252956 0.267657 0.339260 0.358863 0.273854 0.237966 0.239550 0.270137 0.262076 0.257918 0.242120 0.244868 1.00000 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 N N N N N N C C C C C C C C C C C C C C C C C C C C -0.132465 -0.224104 -0.174763 0.053148 -0.151557 -0.117271 0.026555 0.033364 0.147623 0.079501 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