Gaussian 09 GINC-KIMIK2019 CBGUSER 000033014 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2856999999998 0 1 AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31628.inp" -scrdir="/scratch/" chk=000033014.chk nprocshared=4 mem=7GB #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 000033014 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 3 4 14 22 43 5 7 8 6 10 11 6 12 13 9 23 24 15 16 14 25 26 27 28 29 30 31 32 17 33 18 34 35 36 19 37 20 38 18 39 40 21 41 21 42 44 45 46 47 1.863 1.844 1.4581 1.4561 1.0195 1.5213 1.5291 1.4961 1.5117 1.5321 1.5323 1.4059 1.399 1.398 1.5259 1.099 1.0994 1.3927 1.3926 1.5277 1.0932 1.0954 1.0965 1.0966 1.0963 1.0939 1.0964 1.0972 1.3944 1.0862 1.3953 1.0862 1.0969 1.0969 1.3948 1.0857 1.395 1.0831 1.3953 1.0862 1.0863 1.3947 1.0861 1.395 1.0862 1.0861 1.0949 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 14 22 1 1 1 5 5 7 1 1 1 6 6 10 3 3 6 4 4 5 3 3 3 9 9 23 3 3 15 7 7 7 14 14 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 17 6 6 18 2 2 2 9 9 35 8 8 19 8 8 20 12 12 18 13 13 17 15 15 21 16 16 21 19 19 20 2 2 2 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 22 43 43 5 7 8 7 8 8 6 10 11 10 11 11 6 12 12 5 13 13 9 23 24 23 24 24 15 16 16 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 9 35 36 35 36 36 19 37 37 20 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 44 44 45 46 47 46 47 47 95.7635 110.8925 109.6606 109.4318 105.2724 108.5264 108.0204 111.9407 112.2569 110.5484 106.1704 108.0158 108.0733 111.9073 111.4089 111.0131 116.3153 123.6157 120.0667 116.2819 123.9978 119.7186 111.2069 111.2475 111.8655 106.5008 108.0363 107.7473 119.8327 119.8408 120.3265 110.8854 111.2075 111.6329 106.4235 108.3276 108.1628 111.1623 111.6099 112.1548 106.8284 106.7317 108.0721 113.014 111.7654 110.5896 108.3361 106.0597 106.7246 119.8089 120.7805 119.4106 119.9414 120.7241 119.3342 110.3279 110.102 109.88 109.5082 109.1386 107.8386 119.8373 122.1902 117.9624 119.832 124.8282 115.3388 120.1842 119.9206 119.8951 120.2792 119.8661 119.8545 120.0046 120.0145 119.9804 119.9982 120.0839 119.9179 120.0014 120.0034 119.9951 111.5511 109.4301 111.2692 107.8805 109.119 107.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 22 22 22 43 43 43 14 14 14 43 43 43 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 1 1 10 10 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 3 3 12 12 3 3 6 6 4 4 5 5 3 3 3 23 23 23 24 24 24 3 3 16 16 3 3 15 15 7 7 7 25 25 25 26 26 26 5 5 33 33 6 6 34 34 8 8 37 37 8 8 38 38 12 12 39 39 15 15 41 41 16 16 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 4 4 4 14 14 14 14 14 14 22 22 22 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 7 8 6 10 11 9 35 36 9 35 36 45 46 47 45 46 47 6 12 6 12 6 12 9 23 24 9 23 24 9 23 24 15 16 15 16 15 16 5 13 5 13 5 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 13 4 13 17 33 17 33 18 34 18 34 14 25 26 14 25 26 14 25 26 19 37 19 37 20 38 20 38 2 35 36 2 35 36 2 35 36 18 39 18 39 17 40 17 40 21 41 21 41 21 42 21 42 13 40 13 40 20 44 20 44 19 44 19 44 3.8994 -116.1003 124.0125 -4.0035 -124.1894 115.6272 -178.5923 60.4231 -58.2114 60.4424 -60.5423 -179.1768 -61.0606 179.6409 61.0549 60.0398 -59.2588 -177.8448 -2.8203 177.7186 114.8954 -64.5658 -120.0942 60.4447 60.1455 178.6842 -60.756 -55.6071 62.9315 -176.5086 178.4429 -63.0185 57.5414 -55.6284 124.3561 59.9935 -120.022 -174.2341 5.7504 3.0902 -177.3922 120.7157 -59.7666 -114.3382 65.1794 -178.3785 -59.2179 62.2189 65.1064 -175.733 -54.2962 -60.0586 59.102 -179.4611 -66.1774 56.3447 175.0954 50.093 172.6151 -68.6342 175.5374 -61.9404 56.8103 -0.1553 -179.6948 179.3262 -0.2133 179.7861 -0.2703 0.3443 -179.7122 -179.5387 0.2647 -0.0366 179.7667 178.636 -63.1569 57.7459 57.2796 175.4867 -63.6104 -58.2387 59.9684 -179.1287 179.9916 -1.1861 0.0072 178.8295 -179.9874 0.3775 -0.003 -179.638 179.1335 -59.5282 58.3086 58.0606 179.3989 -62.7643 -58.0422 63.2961 -178.8671 -0.2257 179.8948 179.8299 -0.0496 0.1558 -179.9914 -179.6503 0.2025 -0.0078 179.7321 -178.8794 0.8604 -0.0005 -179.908 179.668 -0.2395 -0.0244 -179.8772 179.8551 0.0023 0.0042 179.9134 -179.7357 0.1735 -0.0001 -179.9092 179.9076 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 15605 LenP2D= 48641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.42D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00334 0.00349 0.00377 0.00387 0.00468 0.00627 0.00924 0.00957 0.01082 0.01526 0.01590 0.01766 0.02123 0.02133 0.02137 0.02149 0.02151 0.02154 0.02157 0.02157 0.02159 0.02160 0.02166 0.02174 0.02178 0.02195 0.02207 0.03551 0.03730 0.04375 0.04486 0.04844 0.04921 0.05274 0.05523 0.05528 0.05547 0.05614 0.05627 0.05997 0.06975 0.07578 0.08234 0.08324 0.08781 0.09170 0.09299 0.11575 0.11853 0.12078 0.12493 0.12713 0.13668 0.14708 0.15110 0.15875 0.15957 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16018 0.16034 0.16037 0.16090 0.16137 0.16226 0.18987 0.19600 0.21038 0.21747 0.21998 0.22000 0.22026 0.22321 0.22630 0.23055 0.23177 0.24017 0.24602 0.25452 0.28128 0.29120 0.29264 0.29563 0.29716 0.30224 0.30558 0.32576 0.33737 0.33807 0.33870 0.34013 0.34052 0.34068 0.34088 0.34115 0.34150 0.34194 0.34238 0.34291 0.34368 0.34417 0.34946 0.35180 0.35244 0.35252 0.35254 0.35257 0.35267 0.35273 0.35371 0.35526 0.36593 0.37455 0.39206 0.40288 0.41997 0.42326 0.43577 0.44394 0.44948 0.46011 0.46189 0.46397 0.46492 0.46541 0.48213 0.49731 RFO step: Lambda=-8.82775771D-08. 1 2 0.00115672 0.00000081 0.00000054 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 3.67950 3.64932 2.79137 2.78506 1.94447 2.89662 2.94425 2.91213 2.89021 2.92617 2.92523 2.67298 2.67646 2.67796 2.91105 2.09923 2.09234 2.68628 2.68062 2.91196 2.08832 2.09599 2.09272 2.08753 2.08394 2.08326 2.08727 2.09319 2.66584 2.07146 2.66702 2.07194 2.12199 2.09619 2.66176 2.07045 2.67381 2.06729 2.67651 2.07052 2.07065 2.67546 2.07121 2.66668 2.07142 2.07075 2.11456 2.08746 2.09054 1.66532 2.00205 1.94094 1.95735 1.80699 1.90061 1.88338 1.94184 1.95612 1.96628 1.81884 1.88793 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2.09612 2.66172 2.07042 2.67376 2.06725 2.67650 2.07050 2.07063 2.67540 2.07118 2.66666 2.07139 2.07073 2.11447 2.08744 2.09048 1.66521 2.00175 1.94060 1.95707 1.80697 1.90055 1.88319 1.94178 1.95638 1.96633 1.81877 1.88764 1.90707 1.95465 1.95792 1.93269 2.06719 2.12228 2.09347 2.06399 2.13040 2.08877 2.01634 1.88098 1.89508 1.90833 1.89285 1.86461 2.08467 2.13881 2.05953 1.95640 1.91296 1.91746 1.89433 1.90769 1.87298 1.92735 1.92839 1.93817 1.88481 1.89577 1.88792 1.94138 1.92917 1.92457 1.89167 1.89162 1.88391 2.09878 2.08731 2.09701 2.09996 2.09397 2.08925 1.93348 1.96580 1.88195 1.91211 1.91085 1.85736 2.11608 2.07841 2.08869 2.11040 2.10184 2.07094 2.09238 2.09537 2.09542 2.09298 2.09482 2.09537 2.09806 2.09077 2.09436 2.10169 2.08693 2.09457 2.08061 2.10113 2.10145 1.99779 1.91595 1.91003 1.88701 1.87306 1.87587 0.06123 -2.00622 2.13753 -0.04390 -2.12629 2.05170 -3.11692 1.01779 -1.02624 0.92298 -1.22550 3.01366 -0.98654 -3.11198 1.11638 1.24847 -0.87698 -2.93180 -0.06769 3.09828 1.97097 -1.14624 -2.09280 1.07317 1.11635 -3.02744 -1.01372 -0.86432 1.27507 -2.99440 -3.07830 -0.93891 1.07481 -1.29465 1.82601 0.68381 -2.47872 2.88998 -0.27255 0.01269 -3.12067 2.04900 -1.08435 -2.04832 1.10151 3.13681 -1.06229 1.03267 1.14246 -3.05664 -0.96168 -1.05723 1.02685 3.12181 -1.05599 1.04632 3.12802 0.95189 3.05420 -1.14729 -3.13343 -1.03112 1.05057 0.03936 -3.11027 -3.12620 0.00736 3.10882 -0.04661 -0.00803 3.11972 3.13215 -0.00641 -0.00109 -3.13965 -3.10836 -1.00376 1.05019 1.05003 -3.12856 -1.07460 -0.97710 1.12750 -3.10173 3.12395 -0.01483 0.00235 -3.13644 -3.11999 0.02066 0.00095 -3.14158 -3.11733 -0.93812 1.09258 1.05049 -3.05348 -1.02279 -0.98711 1.19211 -3.06039 0.00238 3.13904 -3.12529 0.01136 -0.00454 -3.14024 3.13402 -0.00168 -0.00426 3.14061 3.13451 -0.00381 -0.00236 3.13883 3.14016 -0.00183 0.00390 3.13959 -3.13276 0.00293 0.00280 -3.13843 3.14111 -0.00012 0.00047 -3.14149 -3.14072 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.006944 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.446416e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 3 4 14 22 43 5 7 8 6 10 11 6 12 13 9 23 24 15 16 14 25 26 27 28 29 30 31 32 17 33 18 34 35 36 19 37 20 38 18 39 40 21 41 21 42 44 45 46 47 1.9471 1.9311 1.4771 1.4738 1.029 1.5328 1.558 1.541 1.5294 1.5485 1.548 1.4145 1.4163 1.4171 1.5405 1.1109 1.1072 1.4215 1.4185 1.5409 1.1051 1.1091 1.1074 1.1047 1.1028 1.1024 1.1045 1.1077 1.4107 1.0962 1.4113 1.0964 1.1229 1.1093 1.4085 1.0956 1.4149 1.094 1.4163 1.0957 1.0957 1.4158 1.096 1.4111 1.0962 1.0958 1.119 1.1046 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 14 14 22 1 1 1 5 5 7 1 1 1 6 6 10 3 3 6 4 4 5 3 3 3 9 9 23 3 3 15 7 7 7 14 14 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 17 6 6 18 2 2 2 9 9 35 8 8 19 8 8 20 12 12 18 13 13 17 15 15 21 16 16 21 19 19 20 2 2 2 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 22 43 43 5 7 8 7 8 8 6 10 11 10 11 11 6 12 12 5 13 13 9 23 24 23 24 24 15 16 16 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 33 18 34 34 9 35 36 35 36 36 19 37 37 20 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 44 44 45 46 47 46 47 47 95.4158 114.709 111.2077 112.148 103.533 108.897 107.91 111.2594 112.0771 112.6596 104.2121 108.1705 109.266 111.9904 112.1716 110.7292 118.4387 121.6013 119.9454 118.2507 122.068 119.6797 115.5303 107.7672 108.5802 109.3307 108.4629 106.8334 119.4501 122.5396 118.0 112.0886 109.6094 109.8533 108.5374 109.3058 107.3203 110.426 110.4866 111.0484 107.9943 108.6221 108.1701 111.2287 110.5336 110.2724 108.379 108.3874 107.9414 120.2515 119.5965 120.1472 120.3181 119.9767 119.705 110.7828 112.6327 107.8333 109.5526 109.48 106.4165 121.243 119.0831 119.6737 120.919 120.4223 118.6586 119.885 120.0544 120.06 119.9185 120.024 120.0567 120.2115 119.7878 120.0004 120.4183 119.5678 120.0138 119.2077 120.387 120.4053 114.4622 109.7748 109.4445 108.1141 107.3159 107.4814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 22 22 22 43 43 43 14 14 14 43 43 43 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 1 1 10 10 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 3 3 12 12 3 3 6 6 4 4 5 5 3 3 3 23 23 23 24 24 24 3 3 16 16 3 3 15 15 7 7 7 25 25 25 26 26 26 5 5 33 33 6 6 34 34 8 8 37 37 8 8 38 38 12 12 39 39 15 15 41 41 16 16 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 3 4 4 4 14 14 14 14 14 14 22 22 22 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 7 8 6 10 11 9 35 36 9 35 36 45 46 47 45 46 47 6 12 6 12 6 12 9 23 24 9 23 24 9 23 24 15 16 15 16 15 16 5 13 5 13 5 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 13 4 13 17 33 17 33 18 34 18 34 14 25 26 14 25 26 14 25 26 19 37 19 37 20 38 20 38 2 35 36 2 35 36 2 35 36 18 39 18 39 17 40 17 40 21 41 21 41 21 42 21 42 13 40 13 40 20 44 20 44 19 44 19 3.486 -114.9765 122.4371 -2.5047 -121.8238 117.5558 -178.6024 58.3002 -58.8149 52.8114 -70.2859 172.5989 -56.4101 -178.1817 64.079 71.7036 -50.0679 -167.8073 -3.8473 177.5447 112.966 -65.6419 -119.8844 61.5077 63.9566 -173.4781 -58.1038 -49.5329 73.0324 -171.5933 -176.3643 -53.799 61.5753 -74.0812 104.7274 39.276 -141.9154 165.6701 -15.5213 0.7323 -178.8063 117.4252 -62.1134 -117.3512 63.1103 179.7108 -60.8798 59.1516 65.4296 -175.161 -55.1296 -60.5851 58.8243 178.8557 -60.5017 59.9425 179.2181 54.5402 174.9844 -65.74 -179.5464 -59.1021 60.1735 2.2292 -178.2209 -179.1391 0.4108 178.1367 -2.6598 -0.4507 178.7529 179.4737 -0.3556 -0.0584 -179.8877 -178.1173 -57.5324 60.1554 60.1522 -179.2629 -61.5751 -55.9943 64.5906 -177.7216 178.9987 -0.836 0.1362 -179.6985 -178.7757 1.1669 0.0493 -180.008 -178.6517 -53.7913 62.552 60.1439 -174.9957 -58.6524 -56.6113 68.2491 -175.4077 0.1351 179.8528 -179.064 0.6537 -0.2565 -179.921 179.5733 -0.0912 -0.2407 179.9441 179.593 -0.2221 -0.1313 179.8452 179.925 -0.0985 0.218 179.8824 -179.4996 0.1647 0.1554 -179.8143 179.9702 0.0005 0.028 -180.0023 -179.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2856999999998 AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312557 0.000000 1.862965 4.971672 0.000000 1.843960 5.600936 2.749688 0.000000 2.697752 5.221102 1.521251 2.478733 0.000000 2.690396 5.539482 2.487372 1.511745 1.405904 0.000000 2.760231 3.800911 1.529056 3.772183 2.527940 3.532744 0.000000 2.726439 6.250457 1.496111 3.822977 2.505323 3.550453 2.486419 0.000000 3.128398 2.451029 2.520774 3.654633 2.960834 3.516023 1.525880 3.842209 0.000000 2.737736 7.103607 3.855938 1.532140 3.572423 2.522143 5.099952 4.527426 5.157828 0.000000 2.738866 4.974372 3.765040 1.532330 3.515955 2.514865 4.313025 5.060074 3.637386 2.525708 0.000000 4.066478 5.663976 2.574500 3.780588 1.399040 2.429972 3.189042 3.142740 3.656266 4.761916 4.705725 0.000000 4.057102 6.240544 3.786299 2.569687 2.424812 1.398007 4.722964 4.739947 4.532984 3.148599 3.182570 2.799891 0.000000 4.514517 1.458050 3.875715 5.141084 4.370815 4.995648 2.514837 5.001252 1.527740 6.646573 4.910382 4.803630 5.895892 0.000000 3.134972 7.457363 2.500203 3.949844 3.063726 3.763470 3.792183 1.392692 5.010755 4.169845 5.393067 3.694252 4.809938 6.288365 0.000000 3.828841 6.462917 2.500190 5.110165 3.576244 4.790073 2.738090 1.392556 4.261222 5.896743 6.217703 3.881856 5.939882 5.068424 2.416054 0.000000 5.068186 6.350592 3.839880 4.305986 2.416818 2.796573 4.469627 4.439319 4.640357 5.112423 5.086441 1.394353 2.420107 5.733547 4.751311 5.233629 0.000000 5.063952 6.614277 4.310633 3.834711 2.791388 2.418320 5.101167 5.096747 5.010764 4.446540 4.458734 2.418174 1.395252 6.220535 5.224708 6.120386 1.395329 0.000000 4.414441 8.657798 3.781965 5.304984 4.364209 5.110113 4.891869 2.412090 6.237983 5.347914 6.760547 4.758424 6.056543 7.404358 1.394836 2.789828 5.759197 6.337063 0.000000 4.931511 7.817753 3.782060 6.217413 4.738195 5.907236 4.128935 2.412063 5.653721 6.781186 7.435119 4.905630 6.987828 6.400949 2.789739 1.395016 6.163263 7.093764 2.415954 0.000000 5.170357 8.815374 4.281317 6.298364 5.057482 6.039739 5.026384 2.785205 6.507017 6.549591 7.668244 5.277451 7.037612 7.452497 2.415871 2.416183 6.393250 7.188167 1.394707 1.394977 0.000000 6.640129 1.456084 6.235056 7.044523 6.562603 6.970714 4.914519 7.400786 3.753610 8.542446 6.391291 6.883848 7.644623 2.400065 8.677776 7.410544 7.565764 7.921340 9.802535 8.700876 9.812836 0.000000 3.759478 4.035360 2.182587 4.599725 2.820198 4.043739 1.098972 2.779241 2.118638 5.913510 5.182865 2.971625 5.055739 2.683050 4.125959 2.668392 4.247826 5.135942 5.074423 3.980949 5.016244 4.983764 0.000000 2.967049 4.057768 2.190588 4.370670 3.491501 4.416527 1.099353 2.745680 2.139077 5.598299 4.858498 4.219222 5.690829 2.715091 4.049758 2.677142 5.536500 6.157630 4.992055 3.960835 4.956307 4.998225 1.775628 0.000000 2.692266 2.635000 2.807425 3.237171 3.351614 3.545575 2.174903 4.173626 1.093187 4.691394 2.954903 4.330879 4.630792 2.115051 5.195063 4.757658 5.252240 5.377920 6.468835 6.123244 6.862846 3.981147 3.046066 2.486039 0.000000 3.510068 2.665313 2.772023 3.488671 2.601445 3.014259 2.181903 4.169453 1.095431 5.008449 3.421454 3.097390 3.771300 2.141598 5.217101 4.742162 3.836676 4.126032 6.498279 6.123691 6.882488 4.028866 2.493855 3.067830 1.772455 0.000000 3.734563 7.570683 4.684433 2.182394 4.098001 2.831202 5.892129 5.419679 5.791333 1.096527 2.787378 5.118717 2.949727 7.261193 5.029404 6.803080 5.176389 4.250746 6.179430 7.692388 7.424460 9.020723 6.637222 6.495642 5.350052 5.464484 0.000000 2.926782 7.420955 4.429708 2.188049 4.438645 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AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570856 0.000000 1.947105 5.104644 0.000000 1.931135 5.886308 2.868846 0.000000 2.745467 5.327927 1.532827 2.527425 0.000000 2.742026 5.689178 2.532851 1.529433 1.414479 0.000000 2.860715 3.857287 1.558033 3.898705 2.551254 3.570027 0.000000 2.830455 6.412824 1.541034 3.955687 2.549507 3.621608 2.579192 0.000000 3.348782 2.484293 2.620938 3.884092 3.018487 3.610402 1.540464 3.978439 0.000000 2.827021 7.424381 3.959567 1.548465 3.603281 2.551571 5.226972 4.627899 5.400574 0.000000 2.845728 5.372257 3.925257 1.547967 3.604786 2.553875 4.494052 5.235881 3.944289 2.547698 0.000000 4.130136 5.695058 2.575020 3.837180 1.416320 2.450869 3.191204 3.161855 3.643982 4.792678 4.804858 0.000000 4.127594 6.347521 3.840621 2.578531 2.448267 1.417117 4.755332 4.819794 4.589980 3.174859 3.186505 2.823172 0.000000 4.700835 1.477131 3.977427 5.373411 4.477026 5.127032 2.555932 5.133320 1.540942 6.894300 5.233160 4.867462 6.007443 0.000000 3.430046 7.628023 2.559215 4.133495 2.959379 3.753748 3.887768 1.421516 5.154717 4.356209 5.613136 3.439308 4.745480 6.428446 0.000000 3.796778 6.702900 2.595880 5.224957 3.796962 4.962175 2.935766 1.418521 4.473753 5.934265 6.385027 4.202851 6.169791 5.285234 2.434387 0.000000 5.152651 6.351531 3.867278 4.362000 2.451372 2.833125 4.476192 4.483279 4.615057 5.151000 5.167934 1.410703 2.447832 5.785826 4.500498 5.575369 0.000000 5.151555 6.652718 4.362109 3.869729 2.829956 2.453423 5.124874 5.171369 5.019257 4.480065 4.495816 2.446878 1.411328 6.298867 5.062431 6.428407 1.416346 0.000000 4.661628 8.858464 3.866422 5.464601 4.326696 5.125511 5.034113 2.466117 6.413434 5.484386 6.962862 4.596880 6.022501 7.580287 1.408545 2.818452 5.579061 6.223888 0.000000 4.939790 8.079383 3.893791 6.334526 4.942231 6.071496 4.343935 2.465116 5.883806 6.809114 7.603104 5.198175 7.204061 6.641656 2.813208 1.414921 6.483231 7.383934 2.438370 0.000000 5.305961 9.065447 4.398758 6.443864 5.164566 6.148123 5.226588 2.858273 6.729586 6.626369 7.861443 5.370837 7.150246 7.680263 2.448551 2.452590 6.492838 7.304104 1.415790 1.411147 0.000000 6.908420 1.473791 6.415589 7.338726 6.727515 7.155279 5.039305 7.617592 3.833278 8.870603 6.775067 6.996016 7.790393 2.484750 8.898998 7.717775 7.642915 8.017218 10.062370 9.037962 10.132427 0.000000 3.843680 4.152542 2.172044 4.751782 2.879927 4.128067 1.110865 2.750998 2.177146 6.034694 5.425481 3.012418 5.148820 2.799295 4.026380 2.850384 4.305455 5.222697 5.025232 4.145968 5.082351 5.187409 0.000000 2.985095 4.128592 2.180074 4.440333 3.491786 4.416664 1.107217 2.824098 2.163162 5.676650 4.980100 4.228260 5.697974 2.751012 4.218024 2.767934 5.550443 6.174032 5.209249 4.124758 5.179655 5.138794 1.781101 0.000000 2.869200 2.720906 2.856561 3.356295 3.295588 3.501815 2.176440 4.301348 1.105089 4.860219 3.143376 4.229811 4.544443 2.162983 5.389070 4.911925 5.124407 5.256515 6.693036 6.318695 7.097797 4.098020 3.091735 2.522896 0.000000 3.787961 2.706535 2.882040 3.802890 2.682511 3.178602 2.182605 4.282293 1.109148 5.320455 3.844162 3.048834 3.879226 2.175966 5.277145 4.975558 3.773956 4.137057 6.584953 6.350538 7.053328 4.106867 2.523223 3.086047 1.783606 0.000000 3.832644 7.889337 4.780569 2.195689 4.119238 2.855269 6.008029 5.508285 6.019182 1.107422 2.803885 5.130355 2.957994 7.508463 5.144817 6.867925 5.188727 4.255915 6.253136 7.737193 7.480408 9.346879 6.758694 6.569577 5.492746 5.764882 0.000000 3.004559 7.784106 4.542222 2.194399 4.474151 3.506506 5.713212 5.165870 5.864282 1.104673 2.789444 5.754368 4.211612 7.282177 4.964522 6.351099 6.207650 5.552175 5.999952 7.192194 7.047967 9.183691 6.623580 5.981674 5.170811 5.944567 1.789559 0.000000 2.995859 7.964907 3.836346 2.200103 3.533519 2.781718 5.283614 4.143704 5.745056 1.102774 3.513822 4.612302 3.441193 7.263987 3.584247 5.452639 5.037224 4.544350 4.576284 6.153275 5.793580 9.410089 5.976354 5.719575 5.362329 5.683458 1.795115 1.787787 0.000000 3.035322 4.292496 3.781092 2.201669 3.536718 2.783077 3.968557 5.245729 3.114186 3.515081 1.102416 4.632306 3.452540 4.273021 5.864201 6.272658 5.061789 4.563470 7.250702 7.589263 8.021911 5.687986 4.877532 4.479157 2.285767 3.016921 3.818872 3.804430 4.370887 0.000000 3.020335 5.830845 4.509843 2.194456 4.474242 3.508239 5.040358 5.720883 4.538646 2.792208 1.104535 5.763603 4.221555 5.711210 6.107808 6.776310 6.221609 5.565682 7.388810 7.953859 8.230572 7.151006 6.064349 5.313881 3.580196 4.651132 3.151691 2.578236 3.803134 1.789742 0.000000 3.845828 5.956176 4.752955 2.193472 4.122616 2.858511 5.371015 6.039399 4.729255 2.798159 1.107670 5.144924 2.972432 5.987547 6.266161 7.270049 5.209135 4.275597 7.608542 8.459324 8.615680 7.344874 6.211949 5.966749 4.019922 4.410737 2.598065 3.141154 3.816124 1.792381 1.789047 0.000000 4.617421 5.816546 2.783795 4.704017 2.177408 3.441267 3.110310 3.014351 3.823232 5.674214 5.693682 1.096172 3.919237 4.825304 3.444560 3.737127 2.178285 3.441922 4.404394 4.641538 4.933341 6.991055 2.574413 4.064618 4.601726 3.381575 6.113219 6.579752 5.396998 5.431821 6.595230 6.134778 0.000000 4.621474 6.907562 4.714129 2.798476 3.442457 2.182437 5.636958 5.716437 5.332836 3.062765 3.076539 3.919581 1.096424 6.727980 5.564391 7.092523 3.439966 2.174301 6.813985 8.115628 8.004084 8.345018 6.132777 6.517416 5.106452 4.649737 2.495273 4.010175 3.532009 3.543764 4.022940 2.512925 5.015622 0.000000 5.346180 2.172427 4.244988 6.046052 4.696241 5.568001 2.757319 5.192502 2.189434 7.547065 6.088418 4.786399 6.379836 1.122910 6.495360 5.182918 5.709399 6.442371 7.546354 6.454480 7.536852 2.790270 2.534346 3.021997 3.093639 2.570725 8.156147 8.030423 7.796901 5.169338 6.658021 6.802102 4.517848 7.208934 0.000000 4.749137 2.101418 4.268107 5.739528 5.074472 5.728425 2.820587 5.281867 2.178297 7.198719 5.601114 5.622592 6.757131 1.109257 6.646196 5.233655 6.665033 7.172819 7.717302 6.542370 7.680486 2.713386 3.189598 2.558080 2.483722 3.091751 7.919758 7.444066 7.554436 4.697815 5.889779 6.471569 5.527728 7.448797 1.787576 0.000000 3.336545 7.732245 2.738913 3.522499 2.640257 3.087351 4.239559 2.176054 5.269872 3.547881 5.056566 3.200041 3.923791 6.677488 1.095632 3.427610 4.013655 4.325128 2.170809 3.908824 3.438893 9.088313 4.490146 4.733816 5.397171 5.227827 4.212328 4.285553 2.715669 5.446795 5.611545 5.567335 3.525218 4.656672 6.837626 7.003324 0.000000 4.005368 6.038074 2.823958 5.555338 4.150321 5.341195 2.558094 2.186445 4.038250 6.463104 6.511357 4.558929 6.584933 4.577204 3.435400 1.093964 5.965535 6.849385 3.912167 2.164128 3.432590 6.922918 2.421117 2.117728 4.541495 4.696637 7.410274 6.825351 6.136514 6.231458 6.868587 7.454760 4.033775 7.513765 4.430262 4.399309 4.344761 0.000000 6.181403 6.912980 4.749594 5.457573 3.444062 3.928786 5.212580 5.204185 5.369080 6.210148 6.231784 2.176877 3.440881 6.372020 5.187161 6.153424 1.095674 2.182019 6.103777 6.949569 6.934909 8.098286 4.840385 6.284222 6.000509 4.491952 6.202729 7.278173 6.039175 6.071790 7.296539 6.228400 2.509987 4.344741 6.128525 7.297755 4.787779 6.527594 0.000000 6.179897 7.396902 5.457771 4.753257 3.925697 3.445729 6.182149 6.235590 5.977079 5.206185 5.224981 3.440056 2.177169 7.182394 6.038142 7.486447 2.182040 1.095742 7.126416 8.395220 8.245027 8.715066 6.239813 7.243068 6.198928 5.026172 4.779553 6.268822 5.301151 5.323733 6.285725 4.803176 4.348129 2.502914 7.303963 8.106094 5.248584 7.919316 2.513989 0.000000 5.366966 9.783593 4.731296 5.920915 4.961678 5.578015 6.007592 3.454271 7.318855 5.681353 7.460434 5.167994 6.305316 8.553864 2.172371 3.914461 5.945811 6.474514 1.096035 3.433912 2.181176 11.030259 6.014090 6.242310 7.552870 7.403156 6.336005 6.205555 4.662325 7.867333 7.883189 8.000531 5.075123 7.006567 8.537211 8.735034 2.495451 5.008202 6.421322 7.274262 0.000000 5.792058 8.495841 4.769922 7.302533 5.896661 7.068951 4.954301 3.452239 6.476219 7.827999 8.499957 6.098440 8.220923 7.025814 3.909326 2.175823 7.400818 8.368322 3.434850 1.096150 2.177236 9.315268 4.667995 4.573568 6.953062 7.027328 8.781765 8.155646 7.202270 8.415497 8.807106 9.398843 5.437903 9.148516 6.754783 6.813811 5.004944 2.480484 7.803407 9.380110 4.344524 0.000000 5.760371 1.028971 5.186880 5.761151 5.108224 5.379619 4.102133 6.554605 2.658291 7.293983 5.220079 5.327639 5.828540 2.083354 7.663247 6.998743 5.780416 6.015947 8.937748 8.379572 9.263346 2.091477 4.317138 4.611936 2.970055 2.438354 7.633175 7.760974 7.853005 4.142039 5.827158 5.640647 5.538156 6.364405 2.555155 2.972600 7.656250 6.447544 6.285475 6.664210 9.802594 8.879186 0.000000 6.340671 10.112188 5.494487 7.468237 6.224286 7.183091 6.290676 3.954064 7.804769 7.540647 8.905942 6.356912 8.133703 8.708112 3.442760 3.447043 7.413077 8.239544 2.185118 2.181129 1.095791 11.140587 6.096438 6.195776 8.181122 8.131848 8.373042 7.925543 6.646932 9.099607 9.246260 9.645498 5.875709 8.968533 8.519381 8.674138 4.344911 4.335773 7.777562 9.136593 2.518109 2.514050 10.323330 0.000000 7.473508 2.188599 6.711189 7.956552 7.006141 7.600344 5.261840 7.789082 4.239632 9.502271 7.546936 7.075098 8.201626 2.802105 9.084929 7.772916 7.716387 8.254980 10.175826 9.027163 10.157922 1.118979 5.172476 5.393431 4.744786 4.437681 9.988626 9.895302 9.951725 6.472565 8.009411 8.112016 6.919262 8.850668 2.641398 3.104692 9.344992 6.941744 8.037889 8.935394 11.159501 9.230684 2.596575 11.127317 0.000000 7.599183 2.119874 7.224077 7.823301 7.391081 7.662133 5.939449 8.510654 4.604122 9.336050 7.078590 7.652118 8.159333 3.427196 9.741943 8.709675 8.148772 8.389922 10.956518 10.053631 11.105135 1.104637 6.132887 6.107612 4.739903 4.723038 9.714197 9.636011 9.963940 5.978678 7.438722 7.522781 7.743646 8.607160 3.788549 3.720863 9.843157 7.956545 8.588789 8.989309 11.891776 10.372121 2.390446 12.131309 1.800262 0.000000 6.969250 2.116930 6.645951 7.624453 7.176726 7.619927 5.233993 7.774387 4.170906 9.120958 7.059342 7.585004 8.397690 2.777459 9.109514 7.749074 8.363746 8.742832 10.223547 9.035092 10.198110 1.106268 5.474202 5.097879 4.298026 4.689665 9.686198 9.319702 9.656776 6.008609 7.284955 7.734125 7.548030 8.942204 3.191174 2.540958 9.374302 6.877787 8.884097 9.508060 11.226226 9.231354 2.985441 11.181797 1.792438 1.782760 0.000000 0.2900329 0.2015989 0.1608096 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= 267 267 268 268 269 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 15474 LenP2D= 48013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.80D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1228.24702309123 -1228.39612198111 -0.149098889874 -1228.67448283060 -0.278360849499 -1228.67589594922 -0.001413118616 -1228.68345011777 -0.007554168551 -1228.68396728082 -0.000517163048 -1228.68400088566 -0.000033604840 -1228.68400678924 -0.000005903577 -1228.68412103986 -0.000114250620 -1228.68412153881 -0.000000498958 -1228.68412136254 0.000000176273 -1228.68412169747 -0.000000334926 -1228.68412170767 -0.000000010203 -1228.68412170806 -0.000000000394 -1228.68412170812 -0.000000000051 -1228.68412170815 -0.000000000037 -1228.68412171 16 1.224563577202e+03 -6.851282147863e+03 2.409877552516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85307294e-01 2.84263569e-01 9.65982809e-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 16 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 -0.006931637 -0.014837717 -0.025298043 0.002463232 -0.001588846 -0.012003523 0.003207589 -0.008176398 0.009120119 0.007376049 0.015857188 -0.002362523 -0.000052295 -0.000841243 -0.006918929 -0.002561578 -0.006446151 -0.002266403 0.021459051 0.008071871 0.002353266 0.009447050 0.000563156 0.002374439 0.009284098 -0.013074151 -0.000362534 -0.002686941 0.007981936 -0.002177312 0.008708412 0.009357281 -0.001266754 -0.002445691 -0.008587736 0.002238924 0.002679204 0.007274160 -0.005028348 -0.006348305 0.009698697 -0.001930539 -0.014944582 0.007666773 0.000603930 -0.008675799 -0.015038302 0.005514375 -0.000907064 -0.001595433 0.011184499 0.002706664 0.010553273 0.004704391 -0.005554316 0.008221903 -0.002205988 -0.007283087 -0.006820704 0.002235596 -0.012761420 -0.007949019 0.001813079 0.011635098 0.003729858 -0.002137603 -0.005134451 -0.001658562 0.005624423 -0.004197563 -0.001654029 -0.003217388 -0.001362661 0.003645426 -0.005664333 -0.000900676 0.007195967 0.004409228 0.003525101 0.006619277 0.002121714 0.000522796 -0.002354838 -0.005188375 -0.004214855 -0.003272194 0.001521030 0.000393705 -0.005771556 0.002178598 -0.000990623 -0.002230503 -0.005158003 0.000926853 0.008139585 0.001230829 -0.002890788 -0.006294480 0.001554401 0.001761221 0.005412455 -0.004153842 -0.006075657 -0.008985932 0.013530520 0.001331250 -0.005472973 -0.004281004 0.006053832 0.004389675 -0.002808903 0.008495109 0.001333070 -0.000504885 -0.000762884 -0.000070508 0.006543754 0.001094366 0.005462052 0.003384485 -0.005265426 0.004032113 -0.001577952 -0.001212688 -0.006321086 0.002002978 0.001238146 0.010472679 0.002385692 -0.006669389 -0.002402615 0.000330722 0.001226853 -0.011006175 0.012233307 0.007561421 0.000841027 -0.000946130 -0.002266725 -0.004068272 -0.003734987 0.025298043 0.006693209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.70676478248 -1228.70678363231 -0.000018849826 -1228.70678363619 -0.000000003879 -1228.70678372771 -0.000000091521 -1228.70678374477 -0.000000017067 -1228.70678374663 -0.000000001854 -1228.70678374668 -0.000000000051 -1228.70678374670 -0.000000000025 -1228.70678375 8 1.223054201172e+03 -6.767644922486e+03 2.368978361979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.060085 -13.971465 -9.950036 -9.946878 -9.918705 -9.917891 -9.914833 -9.910719 -9.910673 -9.909998 -9.909832 -9.908338 -9.904560 -9.903067 -9.902527 -9.901916 -9.901274 -9.898941 -9.898133 -9.888680 -9.887176 -9.882574 -7.661030 -5.684361 -5.680058 -5.669990 -0.810219 -0.803533 -0.774351 -0.746104 -0.734052 -0.690264 -0.674824 -0.669727 -0.667572 -0.644170 -0.620423 -0.619682 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5.345264 7.522201 22.313240 22.391581 22.532315 22.538213 22.564238 22.565238 22.579389 22.589554 22.598789 22.633072 22.651310 22.659604 22.668582 22.690025 22.693117 22.709926 22.733258 22.758075 22.792438 22.808204 31.510762 191.773327 121.096012 22.049679 15.958296 15.960003 15.953134 15.953007 15.954902 15.959152 15.955487 15.954261 15.955839 15.954052 15.958676 15.955326 15.955977 15.955702 15.954392 15.954098 15.956804 15.956199 15.956141 15.956451 18.392873 17.453224 17.459513 17.472721 1.739708 1.464042 1.480114 1.508305 1.423470 1.467752 1.611913 1.611615 1.611485 1.743667 1.559840 1.459505 1.559945 1.463337 1.679604 1.488307 1.475556 1.372441 1.315560 1.414569 1.017409 1.205677 1.088358 1.243810 1.455767 1.178903 1.265695 1.228011 1.189614 1.220771 1.150343 1.190541 1.139584 1.165515 1.181981 1.200111 0.992739 1.236777 1.161456 1.004276 1.236667 1.139016 1.239724 1.323269 1.258490 1.269368 1.321065 1.409894 1.467876 1.400816 1.288579 1.786314 1.183547 1.228157 1.145811 1.304079 1.886106 1.628324 1.424823 1.503111 1.474002 1.434606 1.812396 2.076156 1.145942 1.150820 1.614380 1.120559 1.167930 1.199181 1.537759 1.295177 1.169472 1.155783 1.250816 1.237547 1.193385 1.107457 1.162816 1.152904 1.208665 1.085543 1.078804 1.185255 1.256587 1.344827 1.080064 1.301247 1.082685 1.306861 1.143644 1.336142 1.199062 1.357452 1.237580 1.557173 1.258916 1.135459 1.467770 1.392128 1.338937 1.377567 1.375591 1.246352 1.254396 1.266797 1.394506 1.367675 1.517063 1.418997 1.336282 1.507455 1.475143 1.510850 1.524217 1.430944 1.588326 1.673299 1.639975 1.344540 1.523031 1.711925 1.800905 1.543106 2.002016 1.723189 1.945908 1.793588 1.878379 1.817030 1.854020 1.921553 1.964634 2.030939 2.062241 1.809132 1.957217 1.949249 2.203664 1.960904 2.198130 2.170736 2.253724 1.780592 2.047018 1.656083 2.163228 2.136815 2.070465 1.910826 1.985510 2.193189 1.969108 2.194094 1.809147 2.200344 2.060311 1.963288 2.149558 2.094784 2.143685 2.341304 3.048276 2.598275 2.380588 2.406469 2.027498 2.227488 2.416103 2.203995 2.214104 2.848406 2.399122 2.357047 2.321501 2.364095 2.396029 2.599770 2.972263 2.950083 2.808333 2.942775 2.853519 2.989355 2.726041 2.875159 3.020566 2.920423 2.917040 3.035014 2.941516 2.971443 2.943048 2.732908 2.828706 2.931831 2.833362 2.922011 2.821100 2.651985 2.711721 2.796783 2.695326 2.619301 2.650296 2.679474 2.798854 2.713662 2.600216 2.665682 2.585244 2.986691 2.720497 2.629213 2.818344 3.166109 2.782700 2.786890 2.960915 3.037551 2.914408 3.076646 3.363125 3.025121 3.002196 3.163959 13.897512 13.835192 13.858436 29.767186 57.409281 57.407207 57.405762 57.408340 57.405598 57.409443 57.404974 57.402348 57.403504 57.397026 57.400346 57.399926 57.392156 57.389846 57.394094 57.386505 57.401365 57.391138 57.378237 57.398625 80.073119 495.298888 1.223054201172D+03 PT6875.900S Wed May 3 00:10:15 2017 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 S 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 0.264041 -0.253101 -0.562941 -0.369569 0.411972 0.452070 -0.463367 0.555025 -0.364782 -0.683778 -0.696422 -0.411543 -0.438638 -0.423694 -0.354933 -0.422268 -0.249167 -0.261012 -0.252371 -0.273767 -0.248299 -0.650119 0.193216 0.234387 0.238339 0.204217 0.208957 0.234623 0.235065 0.267245 0.234955 0.204257 0.254126 0.249295 0.179315 0.214111 0.248000 0.257915 0.233042 0.231251 0.228024 0.227828 0.242741 0.230723 0.189976 0.227587 0.227469 0.00000 -9.91789 -9.91483 -9.91072 -9.91067 -9.91000 -9.90983 -9.90834 -9.90456 -9.90307 -9.90253 -9.90192 -9.90127 -9.89894 -9.89813 -9.88868 -9.88718 -9.88257 -7.66103 -5.68436 -5.68006 -5.66999 -0.81022 -0.80353 -0.77435 -0.74610 -0.73405 -0.69026 -0.67482 -0.66973 -0.66757 -0.64417 -0.62042 -0.61968 -0.58727 -0.56255 -0.54903 -0.54559 -0.53773 -0.52320 -0.50006 -0.49710 -0.46217 -0.43870 -0.42928 -0.41772 -0.41134 -0.40821 -0.40093 -0.40002 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74107 1.22729 0.97868 1.00730 1.06788 0.89858 1.81023 1.79137 1.79273 0.20931 0.21275 0.21285 0.84776 0.60025 0.61359 0.89317 0.42249 0.48878 1.15935 0.83105 0.83436 0.74408 0.89857 0.95102 1.19329 0.09775 0.16548 0.41603 1.17447 0.81365 0.69843 0.87384 0.88337 0.88060 0.76587 0.12377 0.10796 0.17647 1.17448 0.81389 0.70521 0.80218 0.87517 0.78376 0.86539 0.08879 0.14585 0.08952 1.17439 0.81372 0.75016 0.42949 0.78621 0.88363 0.91478 0.20328 -0.14305 -0.19346 1.17440 0.81374 0.75432 0.42077 0.78190 0.91270 0.89075 0.16804 -0.14771 -0.21518 1.17430 0.81411 0.72144 0.65013 0.86298 0.87357 0.91760 0.08745 0.13898 0.17341 1.17442 0.81384 0.75206 0.40875 0.88621 0.91798 0.76778 -0.14663 -0.27773 0.19417 1.17426 0.81411 0.72090 0.63808 0.85033 0.88172 0.93619 0.07119 0.10631 0.17310 1.17428 0.81423 0.72695 0.68651 0.89846 0.88504 0.91367 0.19692 0.15530 0.21394 1.17427 0.81423 0.72605 0.69176 0.85697 0.92136 0.92119 0.13165 0.21195 0.22168 1.17436 0.81396 0.75131 0.55113 0.77814 0.92409 0.91783 0.22763 0.16185 0.08748 1.17436 0.81399 0.75042 0.55737 0.77998 0.91912 0.92110 0.24820 0.17087 0.08829 1.17436 0.81422 0.73028 0.62841 0.79688 0.89255 0.92887 0.01700 0.13951 0.25394 1.17438 0.81397 0.75377 0.54817 0.91706 0.94102 0.75463 0.00390 0.21410 0.22535 1.17437 0.81400 0.74931 0.57035 0.93121 0.92388 0.76348 0.08004 0.15603 0.25522 1.17441 0.81413 0.75354 0.54278 0.76951 0.89920 0.93790 0.22785 -0.01679 0.14985 1.17441 0.81413 0.75346 0.54489 0.76936 0.91783 0.91784 0.23279 0.10505 0.02965 1.17441 0.81412 0.75427 0.53027 0.92851 0.92299 0.75560 0.07931 0.02991 0.25165 1.17441 0.81410 0.75323 0.53405 0.91323 0.93639 0.75575 -0.01801 0.13237 0.24943 1.17442 0.81415 0.75493 0.53905 0.93389 0.91298 0.75566 0.13182 -0.01371 0.24623 1.17429 0.81442 0.73341 0.67897 0.87175 0.86866 0.93332 0.15914 0.16114 0.23189 0.51161 0.29265 0.51380 0.27547 0.51002 0.26254 0.51294 0.28784 0.51017 0.28611 0.50978 0.26017 0.50994 0.25082 0.51084 0.23746 0.50982 0.26053 0.51000 0.28686 0.51526 0.23467 0.51634 0.24296 0.51256 0.31516 0.51560 0.27678 0.51600 0.24211 0.51946 0.23972 0.51579 0.25570 0.51585 0.25791 0.51639 0.25992 0.51650 0.26062 0.50639 0.24361 0.51606 0.25624 0.51083 0.30197 0.51304 0.26676 0.51309 0.26135 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 S 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 0.183912 -0.290988 -0.498438 -0.344249 0.380835 0.446264 -0.413966 0.509136 -0.366198 -0.665292 -0.671114 -0.387767 -0.423681 -0.376034 -0.346349 -0.417906 -0.252373 -0.259420 -0.241032 -0.244938 -0.249412 -0.627006 0.195744 0.210724 0.227443 0.199223 0.203720 0.230053 0.239247 0.251702 0.229651 0.203138 0.250068 0.240694 0.172282 0.207617 0.241891 0.240826 0.228510 0.226243 0.223691 0.222881 0.250004 0.227694 0.187206 0.220205 0.225565 0.00000 1.43814840e-01 3.36288167e-01 9.13168266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3655 0.8548 2.3210 2.5003 -136.8147 -125.2337 -141.1333 1.5367 3.0322 -3.1225 -2.4208 9.1602 -6.7394 1.5367 3.0322 -3.1225 -73.0612 10.7575 76.9042 -8.0664 -14.1840 44.8291 1.5236 25.2604 15.8222 -1.7832 -5076.8307 -3252.2969 -1619.1637 100.5238 68.2538 186.7440 130.5502 -48.5528 108.9996 -1410.2714 -1280.2254 -834.6011 -5.0552 -14.8744 27.9916 0 -1228.7067837 8.746E-9 2.333E-5 -1.7998078,6.8103766,-5.0105688,1.1424679,2.2543867,-2.3215127 C01 [X(C20H25N1S1)] 0.1438148 0.3362882 0.9131683 @ -0.000019030 -0.000041307 -0.000063833 0.000016319 0.000028213 -0.000011536 -0.000062715 -0.000006856 0.000077672 0.000069504 0.000106065 0.000056177 0.000017934 0.000003430 -0.000036531 -0.000010300 -0.000052147 -0.000039883 -0.000043772 0.000022628 -0.000009466 0.000047021 -0.000034022 -0.000024541 -0.000025581 -0.000000557 0.000010703 0.000015116 -0.000050385 -0.000000895 -0.000044260 -0.000045013 -0.000004252 -0.000013666 0.000013478 0.000028867 0.000006759 0.000013563 0.000030474 -0.000003416 -0.000025278 0.000004719 0.000016664 0.000001107 -0.000005929 0.000034119 0.000049900 -0.000015590 -0.000007490 -0.000023023 -0.000009287 0.000000688 0.000000568 -0.000020043 0.000007478 0.000020452 -0.000004851 -0.000003609 -0.000003520 -0.000008789 0.000011367 0.000000790 -0.000020719 -0.000025859 -0.000025634 0.000016626 0.000002309 -0.000008294 0.000002253 0.000015922 0.000014501 0.000002539 -0.000000661 0.000001325 0.000006485 0.000015134 -0.000010488 -0.000014978 -0.000000762 0.000008388 -0.000004460 0.000006719 0.000010450 0.000009971 0.000012841 0.000014559 -0.000003705 0.000010143 0.000014604 0.000009389 0.000009896 0.000011391 0.000018016 0.000017640 -0.000001187 0.000006208 -0.000002120 0.000004955 -0.000009456 0.000001455 -0.000008216 0.000006455 -0.000000595 0.000005988 -0.000008949 0.000002812 0.000010172 0.000015212 -0.000007980 0.000001189 0.000001618 -0.000025361 -0.000004901 0.000003425 -0.000006098 0.000002655 -0.000006360 -0.000001724 -0.000009119 0.000002221 0.000001395 -0.000006681 -0.000012817 -0.000009668 0.000014766 -0.000013508 -0.000016979 -0.000029624 0.000030143 0.000002221 0.000008924 -0.000010914 0.000001878 0.000014884 -0.000002668 -0.000007557 -0.000016019 0.000000775 -0.000004130 0.000003322 0.000024013 286.2856999999998 AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000033014 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H25NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2856999999998 0 1 AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32480.inp" -scrdir="/scratch/" chk=000033014-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 000033014 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000071 0.106890 0.025236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.035792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1946.9055807880 278 640 278 84 84 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 47 47 47 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 0 286.2856999999998 AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570855 0.000000 1.947105 5.104644 0.000000 1.931135 5.886308 2.868846 0.000000 2.745467 5.327927 1.532827 2.527425 0.000000 2.742026 5.689178 2.532851 1.529433 1.414479 0.000000 2.860715 3.857286 1.558033 3.898705 2.551255 3.570027 0.000000 2.830455 6.412824 1.541033 3.955687 2.549507 3.621608 2.579192 0.000000 3.348782 2.484293 2.620938 3.884092 3.018486 3.610402 1.540463 3.978439 0.000000 2.827021 7.424380 3.959566 1.548464 3.603280 2.551570 5.226971 4.627898 5.400573 0.000000 2.845728 5.372256 3.925257 1.547967 3.604786 2.553875 4.494051 5.235880 3.944289 2.547698 0.000000 4.130136 5.695058 2.575019 3.837180 1.416319 2.450869 3.191204 3.161855 3.643980 4.792677 4.804858 0.000000 4.127595 6.347520 3.840621 2.578532 2.448267 1.417117 4.755333 4.819795 4.589980 3.174859 3.186506 2.823172 0.000000 4.700834 1.477132 3.977427 5.373411 4.477026 5.127032 2.555932 5.133319 1.540942 6.894299 5.233159 4.867462 6.007443 0.000000 3.430046 7.628022 2.559214 4.133494 2.959379 3.753748 3.887768 1.421516 5.154716 4.356208 5.613135 3.439307 4.745480 6.428446 0.000000 3.796778 6.702900 2.595880 5.224956 3.796962 4.962175 2.935766 1.418520 4.473752 5.934264 6.385027 4.202850 6.169791 5.285233 2.434387 0.000000 5.152651 6.351531 3.867278 4.362000 2.451372 2.833125 4.476193 4.483280 4.615056 5.150999 5.167934 1.410704 2.447832 5.785826 4.500498 5.575369 0.000000 5.151556 6.652717 4.362109 3.869730 2.829956 2.453424 5.124874 5.171370 5.019257 4.480065 4.495816 2.446879 1.411327 6.298866 5.062431 6.428407 1.416346 0.000000 4.661628 8.858464 3.866422 5.464601 4.326696 5.125511 5.034113 2.466117 6.413433 5.484385 6.962861 4.596880 6.022501 7.580287 1.408545 2.818453 5.579061 6.223888 0.000000 4.939791 8.079384 3.893791 6.334525 4.942231 6.071496 4.343936 2.465116 5.883806 6.809114 7.603105 5.198175 7.204061 6.641656 2.813209 1.414922 6.483231 7.383934 2.438370 0.000000 5.305961 9.065448 4.398758 6.443864 5.164567 6.148123 5.226588 2.858273 6.729586 6.626368 7.861443 5.370836 7.150246 7.680263 2.448551 2.452590 6.492839 7.304105 1.415790 1.411147 0.000000 6.908420 1.473792 6.415590 7.338727 6.727515 7.155280 5.039305 7.617593 3.833279 8.870603 6.775067 6.996016 7.790394 2.484750 8.898998 7.717775 7.642915 8.017219 10.062371 9.037962 10.132428 0.000000 3.843680 4.152541 2.172044 4.751782 2.879928 4.128068 1.110865 2.750998 2.177146 6.034693 5.425481 3.012418 5.148820 2.799294 4.026381 2.850384 4.305456 5.222697 5.025232 4.145968 5.082352 5.187409 0.000000 2.985095 4.128592 2.180074 4.440333 3.491786 4.416664 1.107216 2.824098 2.163162 5.676650 4.980100 4.228259 5.697975 2.751011 4.218024 2.767934 5.550443 6.174031 5.209249 4.124758 5.179655 5.138794 1.781101 0.000000 2.869199 2.720906 2.856560 3.356295 3.295588 3.501815 2.176439 4.301347 1.105089 4.860219 3.143376 4.229810 4.544443 2.162983 5.389069 4.911925 5.124407 5.256514 6.693036 6.318695 7.097797 4.098021 3.091735 2.522896 0.000000 3.787960 2.706535 2.882040 3.802890 2.682511 3.178602 2.182605 4.282293 1.109148 5.320455 3.844162 3.048834 3.879226 2.175965 5.277145 4.975558 3.773956 4.137057 6.584953 6.350538 7.053328 4.106867 2.523224 3.086047 1.783605 0.000000 3.832644 7.889337 4.780568 2.195689 4.119238 2.855268 6.008029 5.508285 6.019182 1.107422 2.803885 5.130355 2.957995 7.508463 5.144816 6.867924 5.188727 4.255916 6.253136 7.737193 7.480408 9.346880 6.758694 6.569577 5.492746 5.764882 0.000000 3.004560 7.784106 4.542221 2.194399 4.474151 3.506505 5.713211 5.165870 5.864282 1.104673 2.789444 5.754368 4.211613 7.282177 4.964522 6.351099 6.207650 5.552175 5.999952 7.192194 7.047967 9.183692 6.623580 5.981675 5.170811 5.944567 1.789558 0.000000 2.995860 7.964907 3.836345 2.200103 3.533519 2.781717 5.283614 4.143704 5.745056 1.102774 3.513822 4.612302 3.441194 7.263986 3.584247 5.452639 5.037224 4.544351 4.576283 6.153275 5.793579 9.410089 5.976354 5.719575 5.362329 5.683458 1.795115 1.787787 0.000000 3.035322 4.292495 3.781092 2.201669 3.536718 2.783077 3.968556 5.245729 3.114186 3.515081 1.102416 4.632306 3.452540 4.273021 5.864200 6.272658 5.061789 4.563470 7.250702 7.589263 8.021912 5.687986 4.877532 4.479157 2.285767 3.016921 3.818872 3.804430 4.370887 0.000000 3.020335 5.830845 4.509843 2.194455 4.474242 3.508238 5.040357 5.720883 4.538646 2.792207 1.104535 5.763602 4.221555 5.711210 6.107807 6.776310 6.221609 5.565682 7.388810 7.953859 8.230571 7.151007 6.064349 5.313881 3.580197 4.651132 3.151690 2.578236 3.803134 1.789742 0.000000 3.845828 5.956176 4.752954 2.193473 4.122615 2.858510 5.371015 6.039399 4.729254 2.798159 1.107670 5.144923 2.972432 5.987547 6.266161 7.270048 5.209134 4.275597 7.608542 8.459324 8.615680 7.344874 6.211949 5.966749 4.019922 4.410736 2.598065 3.141154 3.816125 1.792381 1.789047 0.000000 4.617421 5.816546 2.783794 4.704017 2.177408 3.441267 3.110310 3.014351 3.823232 5.674214 5.693682 1.096172 3.919237 4.825304 3.444560 3.737125 2.178286 3.441923 4.404393 4.641537 4.933341 6.991055 2.574413 4.064617 4.601725 3.381576 6.113219 6.579751 5.396997 5.431821 6.595230 6.134778 0.000000 4.621475 6.907562 4.714129 2.798477 3.442457 2.182437 5.636958 5.716437 5.332836 3.062765 3.076539 3.919581 1.096424 6.727980 5.564391 7.092523 3.439966 2.174301 6.813985 8.115628 8.004084 8.345019 6.132778 6.517417 5.106452 4.649737 2.495274 4.010175 3.532010 3.543765 4.022939 2.512925 5.015622 0.000000 5.346179 2.172427 4.244988 6.046053 4.696242 5.568001 2.757319 5.192501 2.189434 7.547065 6.088418 4.786398 6.379836 1.122910 6.495360 5.182918 5.709399 6.442370 7.546354 6.454479 7.536852 2.790271 2.534345 3.021996 3.093639 2.570725 8.156147 8.030424 7.796901 5.169338 6.658021 6.802102 4.517848 7.208935 0.000000 4.749137 2.101418 4.268107 5.739528 5.074472 5.728425 2.820586 5.281867 2.178298 7.198719 5.601114 5.622591 6.757131 1.109257 6.646196 5.233654 6.665033 7.172819 7.717302 6.542371 7.680486 2.713386 3.189597 2.558080 2.483722 3.091751 7.919758 7.444067 7.554436 4.697815 5.889779 6.471569 5.527727 7.448797 1.787576 0.000000 3.336546 7.732245 2.738913 3.522499 2.640258 3.087351 4.239559 2.176054 5.269872 3.547880 5.056566 3.200040 3.923791 6.677487 1.095632 3.427609 4.013655 4.325128 2.170808 3.908824 3.438893 9.088313 4.490146 4.733815 5.397171 5.227827 4.212328 4.285553 2.715669 5.446795 5.611545 5.567335 3.525217 4.656672 6.837626 7.003324 0.000000 4.005368 6.038074 2.823959 5.555339 4.150321 5.341195 2.558094 2.186445 4.038250 6.463104 6.511357 4.558928 6.584934 4.577204 3.435401 1.093965 5.965536 6.849385 3.912167 2.164128 3.432591 6.922918 2.421117 2.117728 4.541495 4.696638 7.410274 6.825351 6.136514 6.231459 6.868587 7.454760 4.033775 7.513766 4.430262 4.399309 4.344761 0.000000 6.181403 6.912980 4.749594 5.457573 3.444061 3.928786 5.212580 5.204185 5.369080 6.210148 6.231783 2.176878 3.440881 6.372019 5.187160 6.153424 1.095674 2.182019 6.103777 6.949569 6.934910 8.098286 4.840386 6.284221 6.000508 4.491952 6.202729 7.278173 6.039175 6.071790 7.296538 6.228400 2.509987 4.344741 6.128525 7.297755 4.787779 6.527594 0.000000 6.179898 7.396902 5.457771 4.753257 3.925697 3.445730 6.182149 6.235590 5.977079 5.206185 5.224981 3.440057 2.177169 7.182394 6.038142 7.486447 2.182040 1.095742 7.126416 8.395220 8.245027 8.715067 6.239813 7.243068 6.198927 5.026172 4.779553 6.268822 5.301152 5.323734 6.285725 4.803176 4.348130 2.502914 7.303963 8.106094 5.248584 7.919316 2.513989 0.000000 5.366966 9.783593 4.731296 5.920915 4.961678 5.578014 6.007592 3.454271 7.318855 5.681353 7.460434 5.167994 6.305316 8.553864 2.172371 3.914461 5.945811 6.474514 1.096035 3.433912 2.181176 11.030260 6.014091 6.242310 7.552869 7.403157 6.336004 6.205555 4.662325 7.867333 7.883189 8.000531 5.075123 7.006568 8.537211 8.735034 2.495451 5.008202 6.421322 7.274263 0.000000 5.792058 8.495841 4.769922 7.302533 5.896661 7.068951 4.954301 3.452239 6.476219 7.827998 8.499957 6.098439 8.220923 7.025814 3.909326 2.175824 7.400818 8.368322 3.434850 1.096150 2.177236 9.315269 4.667995 4.573568 6.953062 7.027328 8.781765 8.155647 7.202270 8.415497 8.807106 9.398843 5.437902 9.148516 6.754783 6.813811 5.004943 2.480484 7.803407 9.380110 4.344524 0.000000 5.760370 1.028971 5.186880 5.761152 5.108224 5.379620 4.102132 6.554604 2.658291 7.293982 5.220078 5.327639 5.828540 2.083354 7.663246 6.998743 5.780416 6.015947 8.937748 8.379572 9.263346 2.091478 4.317137 4.611935 2.970055 2.438354 7.633175 7.760974 7.853005 4.142039 5.827158 5.640646 5.538156 6.364405 2.555155 2.972600 7.656250 6.447544 6.285475 6.664210 9.802594 8.879186 0.000000 6.340671 10.112189 5.494487 7.468237 6.224287 7.183090 6.290676 3.954064 7.804769 7.540647 8.905942 6.356911 8.133703 8.708112 3.442761 3.447043 7.413077 8.239544 2.185118 2.181129 1.095791 11.140588 6.096438 6.195776 8.181122 8.131848 8.373042 7.925543 6.646932 9.099607 9.246260 9.645498 5.875708 8.968533 8.519381 8.674138 4.344911 4.335773 7.777561 9.136593 2.518109 2.514050 10.323330 0.000000 7.473508 2.188600 6.711190 7.956553 7.006142 7.600345 5.261840 7.789082 4.239633 9.502271 7.546936 7.075098 8.201627 2.802106 9.084930 7.772916 7.716387 8.254980 10.175827 9.027164 10.157922 1.118979 5.172476 5.393431 4.744787 4.437682 9.988627 9.895303 9.951726 6.472565 8.009412 8.112017 6.919262 8.850669 2.641398 3.104692 9.344992 6.941745 8.037889 8.935394 11.159501 9.230685 2.596576 11.127318 0.000000 7.599183 2.119875 7.224077 7.823302 7.391081 7.662133 5.939449 8.510654 4.604123 9.336050 7.078590 7.652118 8.159333 3.427197 9.741943 8.709675 8.148772 8.389922 10.956518 10.053632 11.105135 1.104637 6.132887 6.107612 4.739903 4.723038 9.714197 9.636011 9.963940 5.978678 7.438722 7.522781 7.743647 8.607160 3.788550 3.720863 9.843157 7.956545 8.588789 8.989310 11.891776 10.372122 2.390446 12.131310 1.800262 0.000000 6.969249 2.116930 6.645951 7.624454 7.176726 7.619927 5.233993 7.774386 4.170906 9.120958 7.059341 7.585003 8.397690 2.777459 9.109514 7.749073 8.363746 8.742832 10.223547 9.035092 10.198110 1.106268 5.474201 5.097879 4.298026 4.689665 9.686198 9.319702 9.656776 6.008608 7.284955 7.734124 7.548029 8.942204 3.191173 2.540958 9.374301 6.877787 8.884097 9.508060 11.226226 9.231355 2.985441 11.181796 1.792438 1.782760 0.000000 C20H25NS 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 0 286.2856999999998 AuxInfo=1/0/N:10,11,22,21,19,20,18,17,9,15,16,13,12,7,14,8,6,5,4,3,2,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47SNCCC3C3CC3CCCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s3;s3;s7;s4;s4;s5;s6;s2s9;s8;s8;s12;s13s17;s15;s16;s19s20;s2;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2900329 0.2015989 0.1608096 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= 17391 NPrTT= 86441 LenC2= 15474 LenP2D= 48013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.80D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 268 269 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1228.30217602214 -1228.43000524489 -0.127829222748 -1228.68893728516 -0.258932040266 -1228.69057685061 -0.001639565449 -1228.70474359515 -0.014166744547 -1228.70637192308 -0.001628327922 -1228.70642536442 -0.000053441341 -1228.70643569900 -0.000010334587 -1228.70673905934 -0.000303360338 -1228.70673965413 -0.000000594786 -1228.70673948011 0.000000174020 -1228.70673994620 -0.000000466094 -1228.70673996165 -0.000000015446 -1228.70673996232 -0.000000000672 -1228.70673996240 -0.000000000076 -1228.70673996245 -0.000000000047 -1228.70673996240 0.000000000046 -1228.70673996 17 1.223054392600e+03 -6.767645680271e+03 2.368978966921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874803. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.49D+02 7.36D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 9.28D+01 1.71D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 3.02D-01 5.85D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 9.39D-05 6.88D-04. 77 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.93D-08 1.76D-05. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.09D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.08D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.180 22.312 264.129 -6.012 0.327 200.395 367.271 40.360 509.241 -20.883 -2.649 381.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5950.500S Wed May 3 00:35:18 2017 -88.06006 -13.97146 -9.95003 -9.94687 -9.91871 -9.91789 -9.91482 -9.91071 -9.91067 -9.91000 -9.90983 -9.90834 -9.90456 -9.90307 -9.90252 -9.90191 -9.90127 -9.89894 -9.89813 -9.88868 -9.88718 -9.88257 -7.66101 -5.68434 -5.68003 -5.66997 -0.81022 -0.80353 -0.77435 -0.74610 -0.73405 -0.69026 -0.67482 -0.66973 -0.66757 -0.64417 -0.62042 -0.61968 -0.58727 -0.56254 -0.54902 -0.54559 -0.53772 -0.52320 -0.50005 -0.49710 -0.46218 -0.43870 -0.42927 -0.41772 -0.41133 -0.40821 -0.40092 -0.40002 -0.39171 -0.38613 -0.38507 -0.38101 -0.37212 -0.36787 -0.36683 -0.35522 -0.34450 -0.33930 -0.33799 -0.32568 -0.32211 -0.31959 -0.31422 -0.30786 -0.30583 -0.29743 -0.29363 -0.29190 -0.28564 -0.27994 -0.27597 -0.25994 -0.23042 -0.22361 -0.22192 -0.21321 -0.17692 -0.15753 -0.04615 -0.04497 -0.03969 -0.03147 -0.00205 0.03247 0.06915 0.08009 0.08509 0.09173 0.09528 0.10119 0.10726 0.11327 0.11553 0.12054 0.12266 0.12587 0.12667 0.13088 0.13458 0.13861 0.13930 0.14286 0.15250 0.15950 0.16444 0.16783 0.17577 0.18246 0.18444 0.18551 0.19039 0.19434 0.19645 0.20011 0.20456 0.20685 0.21364 0.21971 0.22497 0.22784 0.23314 0.23843 0.24267 0.24691 0.25357 0.25693 0.26310 0.26946 0.27581 0.28215 0.28700 0.28816 0.29040 0.29320 0.30447 0.31078 0.31616 0.32831 0.33249 0.33417 0.34510 0.34716 0.35301 0.35695 0.36142 0.36300 0.36700 0.37315 0.37774 0.38186 0.38717 0.39308 0.39719 0.40139 0.40448 0.41035 0.41762 0.42288 0.42907 0.43609 0.44405 0.45285 0.45387 0.46016 0.46811 0.46978 0.47896 0.48549 0.48865 0.49394 0.50336 0.51346 0.52244 0.53939 0.54456 0.55335 0.55652 0.57780 0.59705 0.60541 0.60832 0.61818 0.62425 0.63292 0.63617 0.64873 0.65771 0.67870 0.68677 0.69608 0.70275 0.72041 0.72499 0.74242 0.76453 0.77986 0.78220 0.82323 0.86373 0.88142 0.88989 0.90703 0.90823 0.92648 0.93331 0.93898 0.95278 0.95698 0.96381 0.97732 0.98824 1.00675 1.01147 1.02775 1.03322 1.03845 1.04560 1.06150 1.07262 1.07810 1.08688 1.10871 1.11550 1.13473 1.14220 1.14491 1.16515 1.16664 1.17375 1.17731 1.19693 1.21616 1.22365 1.22827 1.24220 1.28145 1.28876 1.31380 1.33644 1.34970 1.36213 1.40499 1.46208 1.50704 1.52386 1.56988 5.19263 5.24352 5.34529 7.52223 22.31324 22.39158 22.53232 22.53821 22.56424 22.56524 22.57939 22.58955 22.59879 22.63307 22.65131 22.65961 22.66859 22.69003 22.69312 22.70993 22.73326 22.75808 22.79244 22.80820 31.51076 191.77335 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 S 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 0.184072 -0.290978 -0.498615 -0.343891 0.380748 0.446601 -0.414149 0.509554 -0.366180 -0.665458 -0.671360 -0.387862 -0.423887 -0.376012 -0.346573 -0.418005 -0.252348 -0.259442 -0.240983 -0.244924 -0.249470 -0.626986 0.195764 0.210753 0.227415 0.199270 0.203726 0.230067 0.239237 0.251743 0.229673 0.203145 0.250107 0.240714 0.172276 0.207614 0.241885 0.240817 0.228513 0.226242 0.223674 0.222855 0.249998 0.227715 0.187195 0.220191 0.225556 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 S N C C C C C C C C C C C C C C C C C C C C 0.184072 -0.040980 -0.498615 -0.343891 0.380748 0.446601 -0.007633 0.509554 0.060505 0.007573 0.013202 -0.137755 -0.183173 0.003878 -0.104688 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