Gaussian 09 GINC-KIMIK2133 CBGUSER 000072601 EM64L-G09RevD.01 7-Jun-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 342.17252199999984 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,9,10,11,5,6,7,8,12,4,2,3,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)(14,15,16,17)(20,21)/CRV:11.2,12.2,13.2,19.1,20.4,21.4/rA:42SP4P4O1NNNNN2N2N2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3;s2s3;s1s2;s1s3;s1;s5;s5s13;s6;s6s15;s7;s7s17;s8;s8s19;s12;s12s21;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20915.inp" -scrdir="/scratch/" chk=000072601.chk nprocshared=8 mem=31GB #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 000072601 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 32 31 31 16 14 14 14 14 14 14 14 14 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 31.9720718 30.9737634 30.9737634 15.9949146 14.0030740 14.0030740 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 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 1 1 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 3 3 5 5 6 6 7 7 8 8 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 4 10 11 12 5 6 9 10 7 8 9 11 13 14 15 16 17 18 19 20 21 22 14 23 24 25 26 16 27 28 29 30 18 31 32 33 34 20 35 36 37 38 22 39 40 41 42 1.4502 1.541 1.6237 1.7068 1.6473 1.646 1.6041 1.7106 1.6496 1.6495 1.6062 1.6101 1.4632 1.4633 1.4627 1.4629 1.4625 1.4626 1.4614 1.4615 1.4577 1.4579 1.5008 1.0811 1.0812 1.0827 1.0791 1.5008 1.0811 1.0813 1.0829 1.0785 1.5008 1.0821 1.0769 1.0789 1.0827 1.5007 1.0813 1.081 1.0792 1.0825 1.5008 1.0812 1.0814 1.0804 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 11 5 5 5 6 6 9 7 7 7 8 8 9 2 2 2 2 3 3 3 3 2 1 1 1 1 5 5 14 14 23 5 5 13 13 25 6 6 16 16 27 6 6 15 15 29 7 7 18 18 31 7 7 17 17 33 8 8 20 20 35 8 8 19 19 37 12 12 22 22 39 12 12 21 21 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 10 11 12 11 12 12 6 9 10 9 10 10 8 9 11 9 11 11 13 14 15 16 17 18 19 20 3 2 3 21 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 35 36 35 36 36 37 38 37 38 38 39 40 39 40 40 41 42 41 42 42 126.8799 110.0794 104.5623 104.166 104.5077 104.6389 109.0699 108.7968 109.0926 109.8526 109.5245 110.4776 108.1726 108.3526 108.3546 108.8203 108.5355 114.4411 116.8797 117.0301 116.8504 117.0047 116.8322 116.9866 116.746 116.9032 118.0454 117.0925 116.7789 119.3536 119.3549 117.7856 115.4795 118.2611 118.1005 116.0211 115.1544 120.5158 117.747 118.5075 114.7072 117.8813 115.4757 118.3976 118.0645 115.9061 115.1107 121.1631 117.6376 118.4525 114.4522 115.2832 117.8443 117.8057 120.0405 115.1191 121.1063 115.1488 118.1856 117.7158 114.5802 115.5206 118.1012 118.0451 118.228 115.8927 120.3893 115.2451 118.6309 117.6798 114.707 115.6286 117.856 118.0725 118.335 115.9122 119.848 115.4351 118.3686 117.8076 115.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 12 4 10 12 4 4 10 10 11 11 6 6 9 9 10 10 5 5 9 9 10 10 5 6 10 5 6 9 8 8 9 9 11 11 7 7 9 9 11 11 7 8 11 7 8 9 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 1 1 1 1 23 23 24 24 27 27 28 28 31 31 32 32 35 35 36 36 39 39 40 40 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 10 10 10 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 3 3 3 21 22 21 22 21 22 13 14 13 14 13 14 15 16 15 16 15 16 3 3 3 1 1 1 17 18 17 18 17 18 19 20 19 20 19 20 2 2 2 1 1 1 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 25 26 25 26 29 30 29 30 33 34 33 34 37 38 37 38 41 42 41 42 -68.0028 61.1983 170.7436 81.9302 -56.7715 -166.2204 55.7414 -16.6555 -169.2104 118.3928 -60.0105 -132.4073 59.8233 130.0672 -59.9934 10.2506 179.4177 -110.3384 60.8404 131.0908 -179.9976 -109.7472 -58.4862 11.7643 -149.3831 91.2876 -29.6516 98.9581 -141.7294 -20.595 -177.8147 111.9355 -59.9992 -130.249 64.7065 -5.5434 -62.4882 -132.7358 179.9964 109.7487 54.8744 -15.3732 154.9946 -87.6042 33.9838 -109.5127 133.2411 11.497 -0.1755 -143.3439 143.8574 -0.5134 -0.3071 -143.3972 143.9899 -0.8601 143.6316 2.3299 1.1576 -143.9245 143.5097 0.0441 0.2437 -144.0718 141.5522 -1.744 2.6142 -141.7869 -148.6259 -3.2226 -0.2319 145.1714 -148.5805 -3.9752 -0.2503 144.355 -144.4252 0.1244 4.8194 149.3691 -145.3334 0.1655 2.613 148.1119 -145.8251 0.1166 2.4157 148.3574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 17020 NPrTT= 83140 LenC2= 15268 LenP2D= 45780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.85D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00183 0.00243 0.00340 0.00548 0.00917 0.01483 0.02202 0.02423 0.02436 0.02458 0.02496 0.02536 0.03614 0.03637 0.03664 0.03683 0.03723 0.03780 0.03915 0.03947 0.04159 0.04196 0.04336 0.04369 0.04380 0.04588 0.04763 0.04873 0.05075 0.05228 0.05397 0.05524 0.06856 0.07913 0.08525 0.09569 0.10467 0.10656 0.11137 0.11355 0.11820 0.11895 0.12190 0.12257 0.12259 0.12296 0.12328 0.12356 0.12381 0.12470 0.12498 0.13150 0.13595 0.14511 0.15227 0.15245 0.15736 0.15933 0.16059 0.16179 0.16311 0.16492 0.16814 0.17139 0.17402 0.17466 0.17693 0.17965 0.18094 0.19271 0.19896 0.20534 0.21060 0.25904 0.27789 0.28159 0.28477 0.29441 0.29501 0.31658 0.32276 0.32914 0.33100 0.33381 0.33883 0.34173 0.34566 0.34934 0.35532 0.35669 0.35672 0.35682 0.35717 0.35736 0.35762 0.35798 0.35837 0.35845 0.35854 0.35858 0.35858 0.35871 0.35934 0.35948 0.36037 0.36115 0.36163 0.36238 0.36411 0.36500 0.39429 0.40660 0.41084 0.43063 0.45161 0.46540 0.49092 0.55585 0.63635 RFO step: Lambda=-1.72874123D-07. 1 2 3 0.00174786 0.00000182 0.00000000 0.00000229 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.09338 3.34936 3.35352 3.68809 3.32753 3.36841 3.21847 3.35459 3.35299 3.34757 3.20133 3.35287 2.87204 2.85684 2.86806 2.87387 2.87016 2.86534 2.87893 2.85469 2.89812 2.90000 2.87065 2.07167 2.06654 2.06598 2.07295 2.86829 2.07245 2.06734 2.06742 2.07678 2.86944 2.06615 2.07703 2.07357 2.06701 2.86853 2.06741 2.07106 2.07333 2.06682 2.85328 2.06687 2.07213 2.07296 2.06673 1.92102 2.00487 1.88819 2.08865 1.80553 1.72098 1.73367 1.92904 1.77995 1.91469 2.00702 2.06335 1.75900 1.88635 2.00132 1.92533 1.83278 2.03714 2.05689 2.06642 2.05775 2.06732 2.06564 2.07298 2.09091 2.06688 2.10274 1.98289 1.99955 1.92969 1.91289 2.04968 1.98218 2.03912 2.10202 2.03287 1.98359 2.05655 2.10013 2.03561 2.02917 2.05237 1.97947 2.04758 2.10174 2.02438 1.98046 2.07652 2.08602 2.04199 2.02692 1.98035 2.07980 2.09068 2.04387 2.02114 2.06496 1.98127 2.03787 2.10287 2.02347 1.98027 2.04718 2.09727 2.03956 2.03865 2.06405 1.98126 2.05039 2.09834 2.01622 1.97369 2.04394 2.11736 2.03542 2.02677 2.04120 1.97211 2.03715 2.11737 2.02801 -2.48030 -0.10075 1.78872 1.84838 -0.49692 -2.43271 0.57233 -0.53053 2.60977 1.50691 -1.51911 -2.62196 1.44310 2.65160 -0.56817 0.64033 -2.77704 -1.56854 1.34266 2.54755 -2.91827 -1.71338 -0.54203 0.66286 -2.51883 1.86995 -0.47841 2.71461 -1.71206 0.59613 2.51449 1.30243 -1.74905 -2.96112 0.55649 -0.65557 -1.92745 3.13659 2.36535 1.14621 0.15650 -1.06264 2.12440 -2.25093 -0.16170 -1.59512 2.77428 0.63618 0.03296 -2.42383 2.44022 -0.02122 0.02033 -2.42168 2.45725 -0.02333 2.43193 -0.04263 0.03018 -2.42935 2.44364 -0.01731 0.04553 -2.40005 2.52752 0.09966 -0.07344 -2.49798 -2.63264 -0.01298 0.00707 2.62673 -2.62970 -0.03032 0.00700 2.60638 -2.61332 0.00323 -0.01426 2.60229 -2.62379 -0.00772 0.02074 2.63681 -2.65423 0.00258 -0.00443 2.65238 0.00003 0.00003 -0.00002 -0.00004 0.00002 -0.00015 -0.00006 0.00005 0.00000 0.00004 -0.00003 0.00007 0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00038 0.00048 0.00077 0.00086 0.00072 0.00080 0.00084 0.00093 -0.00011 -0.00013 -0.00023 0.00001 -0.00003 0.00016 -0.00021 -0.00021 0.00006 0.00003 -0.00021 -0.00051 -0.00044 -0.00028 -0.00014 -0.00011 -0.00022 -0.00015 -0.00003 0.00014 -0.00016 -0.00025 -0.00017 -0.00008 0.00003 -0.00006 0.00002 0.00002 -0.00011 -0.00011 0.00024 0.00056 -0.00012 0.00020 0.00006 0.00006 0.00015 0.00015 -0.00006 -0.00015 0.00025 0.00016 -0.00005 -0.00016 0.00006 -0.00005 0.00004 0.00014 0.00003 -0.00076 0.00004 -0.00052 -0.00019 0.00000 0.00020 0.00020 -0.00032 0.00055 0.00006 0.00022 -0.00017 -0.00016 0.00015 0.00016 0.00033 0.00038 0.00006 0.00023 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00023 0.00018 0.00005 0.00017 -0.00027 0.00006 0.00013 0.00035 -0.00020 -0.00036 0.00023 -0.00007 0.00001 0.00005 0.00027 0.00021 -0.00023 -0.00027 -0.00016 -0.00023 0.00061 0.00009 -0.00025 -0.00019 -0.00046 -0.00042 0.00034 -0.00016 -0.00033 0.00030 -0.00017 0.00016 -0.00001 0.00014 -0.00012 -0.00012 -0.00008 -0.00006 -0.00008 0.00003 0.00011 0.00001 0.00020 -0.00013 0.00002 -0.00002 -0.00002 -0.00013 0.00004 0.00010 -0.00001 -0.00013 0.00009 -0.00007 0.00009 -0.00001 -0.00004 -0.00011 0.00008 -0.00006 0.00005 -0.00018 -0.00015 -0.00009 0.00012 0.00012 -0.00008 -0.00010 -0.00003 -0.00013 0.00018 -0.00030 0.00008 -0.00017 0.00012 0.00012 -0.00019 0.00006 -0.00016 0.00000 0.00018 -0.00016 0.00004 0.00002 -0.00034 -0.00039 -0.00017 -0.00192 -0.00189 -0.00229 -0.00226 -0.00217 -0.00214 -0.00182 -0.00206 -0.00160 -0.00184 -0.00159 -0.00182 0.00151 0.00186 0.00183 0.00218 0.00159 0.00194 0.00042 0.00028 0.00039 0.00023 0.00036 -0.00003 0.00012 0.00037 0.00038 0.00063 0.00027 0.00053 -0.00056 -0.00001 -0.00071 -0.00016 -0.00035 0.00020 -0.00064 -0.00049 -0.00082 0.00066 0.00066 0.00073 -0.00037 -0.00036 0.00019 0.00019 0.00003 -0.00021 -0.00078 -0.00056 0.00016 0.00024 -0.00039 -0.00027 0.00040 0.00064 -0.00047 -0.00053 0.00043 0.00052 0.00055 0.00041 0.00008 0.00024 -0.00016 0.00001 -0.00001 0.00026 -0.00029 -0.00002 -0.00018 -0.00002 -0.00016 0.00000 -0.00019 -0.00010 0.00014 0.00024 -0.00042 -0.00032 -0.00024 -0.00014 3.09342 3.34950 3.35355 3.68733 3.32757 3.36790 3.21828 3.35459 3.35318 3.34777 3.20101 3.35342 2.87210 2.85705 2.86789 2.87371 2.87031 2.86550 2.87926 2.85507 2.89817 2.90022 2.87060 2.07166 2.06655 2.06597 2.07293 2.86830 2.07247 2.06734 2.06742 2.07679 2.86942 2.06615 2.07702 2.07356 2.06701 2.86845 2.06739 2.07103 2.07330 2.06681 2.85329 2.06689 2.07211 2.07295 2.06670 1.92079 2.00505 1.88824 2.08883 1.80526 1.72105 1.73380 1.92939 1.77975 1.91433 2.00726 2.06328 1.75901 1.88641 2.00159 1.92554 1.83255 2.03686 2.05672 2.06619 2.05836 2.06741 2.06539 2.07279 2.09045 2.06646 2.10307 1.98273 1.99922 1.92998 1.91271 2.04983 1.98217 2.03926 2.10190 2.03276 1.98350 2.05649 2.10004 2.03564 2.02929 2.05238 1.97967 2.04745 2.10176 2.02436 1.98044 2.07639 2.08606 2.04210 2.02691 1.98022 2.07989 2.09061 2.04396 2.02113 2.06492 1.98116 2.03796 2.10281 2.02352 1.98009 2.04703 2.09717 2.03967 2.03877 2.06396 1.98116 2.05036 2.09822 2.01640 1.97339 2.04402 2.11719 2.03554 2.02689 2.04102 1.97217 2.03700 2.11738 2.02819 -2.48046 -0.10070 1.78873 1.84804 -0.49730 -2.43287 0.57040 -0.53242 2.60747 1.50465 -1.52128 -2.62410 1.44128 2.64954 -0.56977 0.63850 -2.77863 -1.57037 1.34417 2.54940 -2.91643 -1.71120 -0.54044 0.66479 -2.51840 1.87023 -0.47802 2.71484 -1.71171 0.59610 2.51461 1.30280 -1.74867 -2.96048 0.55677 -0.65504 -1.92802 3.13658 2.36464 1.14606 0.15615 -1.06244 2.12376 -2.25142 -0.16252 -1.59446 2.77494 0.63691 0.03259 -2.42420 2.44041 -0.02103 0.02036 -2.42189 2.45647 -0.02390 2.43209 -0.04239 0.02979 -2.42962 2.44404 -0.01667 0.04506 -2.40058 2.52795 0.10017 -0.07288 -2.49758 -2.63256 -0.01273 0.00691 2.62674 -2.62971 -0.03007 0.00671 2.60636 -2.61351 0.00321 -0.01442 2.60229 -2.62399 -0.00782 0.02088 2.63705 -2.65465 0.00226 -0.00467 2.65224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000018 0.007063 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.385835e-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 1 1 1 1 2 2 2 2 3 3 3 3 5 5 6 6 7 7 8 8 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 4 10 11 12 5 6 9 10 7 8 9 11 13 14 15 16 17 18 19 20 21 22 14 23 24 25 26 16 27 28 29 30 18 31 32 33 34 20 35 36 37 38 22 39 40 41 42 1.6369 1.7724 1.7746 1.9517 1.7609 1.7825 1.7031 1.7752 1.7743 1.7715 1.6941 1.7743 1.5198 1.5118 1.5177 1.5208 1.5188 1.5163 1.5235 1.5106 1.5336 1.5346 1.5191 1.0963 1.0936 1.0933 1.097 1.5178 1.0967 1.094 1.094 1.099 1.5184 1.0934 1.0991 1.0973 1.0938 1.518 1.094 1.096 1.0972 1.0937 1.5099 1.0937 1.0965 1.097 1.0937 -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 = -0.0001|-DE/DX = 0.0001|-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 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 4 4 4 10 10 11 5 5 5 6 6 9 7 7 7 8 8 9 2 2 2 2 3 3 3 3 2 1 1 1 1 5 5 14 14 23 5 5 13 13 25 6 6 16 16 27 6 6 15 15 29 7 7 18 18 31 7 7 17 17 33 8 8 20 20 35 8 8 19 19 37 12 12 22 22 39 12 12 21 21 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 10 11 12 11 12 12 6 9 10 9 10 10 8 9 11 9 11 11 13 14 15 16 17 18 19 20 3 2 3 21 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 35 36 35 36 36 37 38 37 38 38 39 40 39 40 40 41 42 41 42 42 110.0665 114.8707 108.1853 119.6711 103.4493 98.605 99.332 110.5259 101.9837 109.7037 114.9939 118.2212 100.7833 108.0802 114.6673 110.3133 105.0105 116.7194 117.8509 118.3972 117.9001 118.4488 118.3525 118.7729 119.8 118.4234 120.478 113.6113 114.566 110.5629 109.6002 117.4378 113.5707 116.8328 120.437 116.475 113.6512 117.8316 120.3285 116.6317 116.2631 117.5923 113.415 117.3177 120.421 115.9883 113.4719 118.9758 119.5199 116.9977 116.1339 113.4658 119.1636 119.7869 117.1053 115.803 118.3133 113.5184 116.7616 120.4857 115.9364 113.4614 117.2949 120.1645 116.8579 116.806 118.2612 113.518 117.4789 120.2262 115.5209 113.0839 117.109 121.3156 116.6211 116.1255 116.9523 112.9934 116.7203 121.3165 116.1964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 12 4 10 12 4 4 10 10 11 11 6 6 9 9 10 10 5 5 9 9 10 10 5 6 10 5 6 9 8 8 9 9 11 11 7 7 9 9 11 11 7 8 11 7 8 9 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 1 1 1 1 23 23 24 24 27 27 28 28 31 31 32 32 35 35 36 36 39 39 40 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 10 10 10 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 2 2 2 3 3 3 21 22 21 22 21 22 13 14 13 14 13 14 15 16 15 16 15 16 3 3 3 1 1 1 17 18 17 18 17 18 19 20 19 20 19 20 2 2 2 1 1 1 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 25 26 25 26 29 30 29 30 33 34 33 34 37 38 37 38 41 42 41 -142.1108 -5.7723 102.486 105.9041 -28.4712 -139.3838 32.7919 -30.397 149.5286 86.3397 -87.0384 -150.2273 82.6836 151.9254 -32.5535 36.6882 -159.1127 -89.8709 76.9287 145.9637 -167.2044 -98.1694 -31.0562 37.9789 -144.3181 107.1401 -27.4108 155.5357 -98.094 34.1557 144.0695 74.6235 -100.2134 -169.6594 31.8847 -37.5613 -110.4349 179.7136 135.5248 65.6733 8.9668 -60.8847 121.7191 -128.9687 -9.2646 -91.3935 158.9547 36.4506 1.8887 -138.8754 139.8142 -1.2157 1.1647 -138.7519 140.79 -1.337 139.3393 -2.4423 1.7291 -139.1916 140.0101 -0.992 2.6088 -137.5125 144.8161 5.7098 -4.2076 -143.124 -150.8393 -0.7436 0.405 150.5007 -150.6709 -1.7374 0.4013 149.3347 -149.7324 0.1852 -0.8173 149.1003 -150.3323 -0.4422 1.1883 151.0783 -152.076 0.148 -0.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.17252199999984 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,9,10,11,5,6,7,8,12,4,2,3,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)(14,15,16,17)(20,21)/CRV:11.2,12.2,13.2,19.1,20.4,21.4/rA:42SP4P4O1NNNNN2N2N2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3;s2s3;s1s2;s1s3;s1;s5;s5s13;s6;s6s15;s7;s7s17;s8;s8s19;s12;s12s21;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775178 0.000000 2.754025 2.752418 0.000000 1.450166 3.538294 3.387785 0.000000 3.698667 1.647330 4.074188 3.958806 0.000000 4.050581 1.646047 3.608549 5.066759 2.682356 0.000000 3.775554 4.094733 1.649611 3.844177 5.076137 5.091175 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6.793762 8.931993 8.184452 2.277568 1.093815 4.532151 5.410190 7.434136 8.151227 6.949881 8.517584 7.518433 5.747378 9.005146 9.849274 8.668207 7.761430 2.616523 3.170913 1.857516 0.000000 5.758952 6.260344 3.714337 6.712799 7.804054 6.598941 4.325182 2.201129 5.010326 6.786981 3.995402 6.210209 8.079425 8.159318 7.766597 6.451459 5.414238 4.265846 1.094026 2.273774 6.588851 7.625833 7.334750 9.054636 9.178674 7.484768 8.245446 8.533305 6.379943 6.094870 6.327004 5.718009 3.767928 4.566334 0.000000 4.144585 5.218388 2.960563 5.126874 6.905040 5.614190 3.997585 2.247972 4.353693 5.375648 2.467812 4.397833 7.509492 7.436863 6.577630 5.257597 4.796003 3.992475 1.095960 2.237973 4.725188 5.780281 6.973664 8.496453 8.387532 6.852099 6.898121 7.462515 5.371804 4.666930 5.848550 4.745298 3.276015 4.690946 1.865330 0.000000 4.315613 3.942497 2.934108 5.813588 5.558921 3.672351 4.564825 2.248405 3.299909 4.749456 3.101185 4.420147 6.004288 6.392135 4.736509 3.373523 5.696571 5.325982 2.246090 1.097161 5.408774 5.950987 5.404493 6.831726 7.417323 6.102264 5.371474 5.421881 3.223529 3.256291 6.614275 5.676656 5.030453 6.054459 3.172913 2.519434 0.000000 5.873144 5.184349 3.677313 7.256384 6.577005 4.966856 4.860496 2.190164 4.073011 6.266710 4.416767 6.214285 6.628832 7.164458 6.206021 4.960513 6.241929 5.566649 2.274199 1.093715 7.103396 7.748621 5.783730 7.433610 8.248889 6.760868 6.951986 6.733498 4.629660 5.040991 7.053549 6.526402 5.406838 5.997148 2.618297 3.168440 1.853099 0.000000 3.790567 6.161436 5.853530 4.178590 7.679165 6.337402 7.035356 6.422520 6.629175 5.092846 4.125090 2.205355 8.963713 8.607542 6.223361 5.310334 6.966716 7.017670 5.791261 6.159416 1.093743 2.278752 8.989186 9.756933 9.190935 8.407306 5.950962 7.165960 5.765273 4.224200 7.955787 6.132519 6.219814 8.028827 6.603359 4.776328 5.494587 7.151629 0.000000 2.852028 5.726019 5.132640 2.627214 7.130940 6.420564 5.940640 6.033636 6.059866 4.423107 3.386548 2.255427 8.416826 7.782923 6.533044 5.784595 5.550678 5.761794 5.644912 6.220316 1.096525 2.228424 8.491354 9.296072 8.291222 7.438494 6.122720 7.586170 6.460075 4.710247 6.471750 4.619229 5.023168 6.779629 6.445330 4.631166 5.736953 7.300324 1.858723 0.000000 2.822743 5.101172 5.800672 2.549412 6.069843 5.754143 6.695095 7.108097 6.074233 3.432606 4.356540 2.254853 7.543512 6.842624 5.436537 5.266796 6.219139 6.947036 7.142367 7.272573 2.229921 1.096961 7.924016 8.235369 7.104481 6.805737 4.678702 6.423354 6.177738 4.341386 6.922165 5.182887 6.530333 8.024084 8.115016 6.303260 6.561092 8.311023 3.172407 2.494466 0.000000 3.768489 5.550247 6.483492 4.127978 6.643188 5.618942 7.722569 7.500355 6.645018 4.206445 4.999892 2.205076 8.098833 7.715424 4.981702 4.705312 7.543659 8.078026 7.339959 7.281791 2.278700 1.093668 8.423676 8.689119 8.069519 7.819856 4.344497 5.837840 5.428167 3.782818 8.350029 6.594602 7.561854 9.167195 8.331903 6.498212 6.400185 8.240897 2.646817 3.170825 1.859747 0.000000 0.2463923 0.2303398 0.1818473 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= 273 273 274 274 274 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 83140 LenC2= 15002 LenP2D= 44116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.76D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 271 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1983.92083121323 -1984.01565204414 -0.094820830908 -1984.41936579840 -0.403713754255 -1982.14885146603 2.270514332373 -1984.51051631233 -2.361664846304 -1984.71756430379 -0.207047991458 -1984.73797737946 -0.020413075672 -1984.74074918744 -0.002771807985 -1984.74114957800 -0.000400390552 -1984.74116767370 -0.000018095703 -1984.74116947390 -0.000001800196 -1984.74141229249 -0.000242818593 -1984.74141308453 -0.000000792037 -1984.74141264729 0.000000437236 -1984.74141341516 -0.000000767874 -1984.74141342922 -0.000000014060 -1984.74141343146 -0.000000002238 -1984.74141343169 -0.000000000229 -1984.74141343167 0.000000000025 -1984.74141343162 0.000000000044 -1984.74141343 20 1.981803958152e+03 -1.015027528663e+04 3.446678053880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 4160749568 MDV= 3341554306 LenX= 3341554306 LenY= 3341473209 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22322406e-01 -3.28666960e-01 5.67363188e-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 16 15 15 8 7 7 7 7 7 7 7 7 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 0.030784050 0.027967139 0.111439344 0.041322779 -0.018024547 -0.001645006 -0.016423775 0.016718860 -0.012475168 0.035622230 -0.050123417 -0.190788358 -0.024328159 -0.033335831 -0.005924298 -0.027289595 0.017754977 0.011382679 0.009761941 0.046512364 -0.016408482 -0.014298329 0.038034153 0.015442716 -0.020934879 0.022927406 -0.039111936 -0.111130992 -0.034627371 0.030994681 0.068085379 -0.001147827 0.036543238 -0.008936452 -0.017741607 0.059510201 -0.021734078 0.009198104 -0.013829071 -0.004215063 -0.004426078 -0.029552449 -0.018773796 -0.014713658 0.018051858 -0.003740797 0.002627593 0.032970568 0.002401416 0.001017417 -0.022106398 0.028425144 0.003419200 -0.016066962 0.016195429 0.013773997 0.015282728 -0.001208825 0.001582029 0.030398450 0.020252969 0.003975330 -0.001854287 0.009035051 -0.021625186 -0.007576295 -0.000644496 0.010678812 0.001359269 -0.008820480 -0.003652449 0.000811062 0.000579867 -0.007843065 -0.003581007 0.008153560 0.008260512 0.003634323 0.000977326 -0.010392675 -0.001215446 -0.009056861 0.001955673 -0.000218381 -0.001246237 0.007766926 0.003388940 0.010292618 -0.006694902 -0.004310148 -0.003261193 0.004884608 -0.006993380 -0.000414039 -0.015180185 0.000136009 -0.001691747 -0.008626252 0.009275584 0.004962091 0.007766146 -0.000628155 0.001015336 0.009466618 -0.000021667 0.010239007 -0.003871035 -0.001419173 0.004653335 -0.011052050 -0.003330654 -0.007157644 0.003391948 0.004447912 0.003601138 0.004269113 0.008792776 0.005628150 0.004468642 -0.008228309 -0.001334190 0.001741258 -0.011146913 -0.005347191 -0.007080691 0.004569606 0.190788358 0.028389414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1984.91915938912 -1984.91925593528 -0.000096546161 -1984.91924598156 0.000009953722 -1984.91925731555 -0.000011333987 -1984.91938382619 -0.000126510648 -1984.91938094818 0.000002878016 -1984.91938450239 -0.000003554213 -1984.91938432963 0.000000172759 -1984.91938458849 -0.000000258857 -1984.91938460550 -0.000000017014 -1984.91938460674 -0.000000001237 -1984.91938460721 -0.000000000467 -1984.91938460732 -0.000000000109 -1984.91938460729 0.000000000026 -1984.91938461 14 1.977753475528e+03 -9.795505477547e+03 3.272593317615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 4160749568 MDV= 3341554306 LenX= 3341554306 LenY= 3341473209 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.289166 -76.483896 -76.480687 -18.765044 -14.050295 -14.027958 -14.024319 -14.022928 -14.022497 -14.011108 -14.009895 -13.986602 -9.946089 -9.945356 -9.944108 -9.943147 -9.942951 -9.940646 -9.939129 -9.938853 -9.938795 -9.938604 -7.879572 -6.455228 -6.452163 -5.899038 -5.898570 -5.896539 -4.671792 -4.671294 -4.670483 -4.668752 -4.668273 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1.445368 1.480636 1.587019 4.696457 4.726764 4.746694 4.792363 4.800992 4.858019 5.123013 5.167522 5.179332 6.249744 6.336863 7.360140 22.427960 22.436816 22.450070 22.455164 22.461506 22.579139 22.582323 22.584127 22.586457 22.593934 31.409842 31.426764 31.444927 31.461315 31.474369 31.491910 31.513176 31.550317 41.434028 166.619193 166.717916 191.590685 121.098280 106.132944 106.132890 29.119143 22.047592 22.046667 22.046525 22.046607 22.046737 22.046410 22.047155 22.045847 15.957591 15.957287 15.957073 15.957471 15.956678 15.957221 15.957698 15.956764 15.958186 15.956915 18.408085 15.606260 15.606030 17.472735 17.473408 17.477860 14.672520 14.670017 14.673663 14.671393 14.670445 14.673478 2.398578 1.792650 1.769960 1.759042 1.800183 1.868343 2.109129 2.277678 2.060164 1.954636 2.087222 1.998871 1.807397 1.808298 1.433328 1.388422 1.668513 1.402862 1.518105 1.673791 1.847709 1.480372 1.314378 1.535852 1.225042 1.412910 1.396027 1.109714 1.303406 1.297998 1.258062 1.393853 2.277996 1.848528 1.391817 1.273916 1.137857 1.188233 1.099954 1.192333 1.509007 1.484898 1.510311 1.551398 1.559755 1.518270 1.577403 1.571908 1.556664 1.931970 1.888440 1.740606 1.728663 1.935567 1.985383 1.835163 1.779710 1.753193 1.745388 1.827713 1.816626 3.028057 2.718680 2.952513 2.914339 2.552080 2.291660 2.241030 2.177468 2.045122 1.758535 1.753247 1.657288 1.675863 1.766921 1.741568 1.816318 2.112307 1.795809 1.583913 1.614035 1.446726 1.505340 1.496342 1.508669 1.237773 1.329307 1.456788 1.459398 1.211739 1.381272 1.365402 1.626346 1.613818 2.041769 1.473693 1.521444 1.784063 1.176538 1.138929 1.086205 1.092553 1.080410 1.181274 1.199138 1.371520 1.542162 1.455887 1.699551 1.691922 1.672411 1.551159 1.305642 1.451797 1.215931 1.175175 1.160497 1.113496 1.529935 1.575110 1.789240 1.881925 2.012725 2.089720 2.223012 2.406259 2.455277 1.738284 2.267223 2.010371 1.832920 1.792893 2.423713 2.406377 2.769945 2.227689 2.003739 2.059156 2.114088 2.166489 2.343109 2.292804 2.469311 2.126149 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1.977753475528D+03 PT26571.100S Wed Jun 7 16:39:49 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 S P P O N N N N N N N N 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 0.939389 1.131417 1.113787 -0.514643 -0.363695 -0.343748 -0.357186 -0.320048 -0.772651 -0.661736 -0.735781 -0.267151 -0.417037 -0.428671 -0.429154 -0.420786 -0.426548 -0.425542 -0.410238 -0.421635 -0.386446 -0.416416 0.281247 0.250231 0.252574 0.302166 0.281348 0.253027 0.247759 0.303191 0.246582 0.295090 0.282836 0.242416 0.251315 0.258326 0.292527 0.240680 0.251588 0.263330 0.286418 0.251870 0.00000 -14.02796 -14.02432 -14.02293 -14.02250 -14.01111 -14.00990 -13.98660 -9.94609 -9.94536 -9.94411 -9.94315 -9.94295 -9.94065 -9.93913 -9.93885 -9.93880 -9.93860 -7.87957 -6.45523 -6.45216 -5.89904 -5.89857 -5.89654 -4.67179 -4.67129 -4.67048 -4.66875 -4.66827 -4.66734 -0.95154 -0.90903 -0.90342 -0.88832 -0.88388 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0.32429 0.32890 0.34055 0.34138 0.34774 0.34922 0.35342 0.36300 0.36984 0.37436 0.38197 0.38909 0.39087 0.39467 0.40260 0.40716 0.42112 0.44322 0.46249 0.47390 0.47779 0.49987 0.50805 0.50969 0.51204 0.52251 0.52914 0.53235 0.55424 0.57039 0.58803 0.59580 0.59906 0.60590 0.60888 0.62188 0.62778 0.63476 0.65945 0.67468 0.69003 0.70424 0.70870 0.75501 0.77990 0.79222 0.80120 0.80963 0.82759 0.84033 0.84991 0.85872 0.87073 0.89472 0.89871 0.90125 0.91561 0.92255 0.92607 0.94669 0.95594 0.96952 0.98915 0.99531 1.00615 1.02499 1.04471 1.04876 1.06719 1.07594 1.09142 1.09736 1.10972 1.12755 1.13603 1.15149 1.16865 1.18434 1.21040 1.22112 1.22323 1.23599 1.24205 1.25155 1.26473 1.27101 1.28870 1.30173 1.33303 1.35202 1.39568 1.44537 1.48064 1.58702 4.69646 4.72676 4.74669 4.79236 4.80099 4.85802 5.12301 5.16752 5.17933 6.24974 6.33686 7.36014 22.42796 22.43682 22.45007 22.45516 22.46151 22.57914 22.58232 22.58413 22.58646 22.59393 31.40984 31.42676 31.44493 31.46132 31.47437 31.49191 31.51318 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74111 1.22725 0.97923 1.00446 1.14178 0.61763 1.79597 1.79654 1.79601 0.20960 0.21005 0.20995 0.68181 0.68343 0.67757 0.44088 0.47513 0.49287 0.74225 1.22731 0.95429 1.02689 1.01589 0.36485 1.83012 1.82949 1.83021 0.16540 0.16529 0.16577 0.56806 0.56674 0.56506 0.29110 0.27696 0.37246 0.74224 1.22732 0.95416 1.02704 1.01567 0.35830 1.83052 1.82926 1.83019 0.16506 0.16574 0.16569 0.57704 0.55779 0.56623 0.25836 0.28643 0.37256 1.13287 0.85891 0.97817 1.02045 1.08542 1.15749 1.01268 0.41551 0.46054 0.39480 1.15985 0.83026 0.86388 0.93070 0.94344 1.05930 0.89925 0.22238 0.34993 0.14349 1.15991 0.83021 0.86819 0.92357 1.00160 1.00012 0.88224 0.30935 0.23828 0.14307 1.15990 0.83021 0.86860 0.92333 0.94934 1.01778 0.92042 0.17732 0.31052 0.19327 1.15987 0.83025 0.86626 0.92877 0.94722 1.05948 0.88811 0.20564 0.38684 0.11407 1.15981 0.83039 0.84263 1.03142 0.89933 0.92245 1.09261 0.23784 0.27545 0.44287 1.16037 0.82976 0.89724 1.04777 0.73524 0.93512 1.06698 0.10014 0.36552 0.44281 1.16030 0.82989 0.88330 1.04934 1.00220 0.74363 1.01175 0.41956 0.13192 0.44069 1.16046 0.82958 0.91960 0.95775 0.95407 0.88948 0.86863 0.22432 0.15757 0.29605 1.17434 0.81429 0.75522 0.60501 0.89811 0.86814 0.86044 0.14287 0.12952 0.12788 1.17434 0.81431 0.75455 0.60264 0.92898 0.89830 0.80287 0.18140 0.15359 0.07742 1.17433 0.81428 0.75471 0.60060 0.93277 0.81610 0.88211 0.13901 0.08635 0.15911 1.17432 0.81428 0.75079 0.62377 0.93368 0.86358 0.83675 0.18086 0.13522 0.13634 1.17433 0.81428 0.75240 0.61490 0.82806 0.91548 0.88801 0.11290 0.15903 0.16613 1.17433 0.81430 0.75436 0.59698 0.77907 0.93329 0.92001 0.06649 0.13832 0.18570 1.17434 0.81431 0.75477 0.61113 0.85351 0.99272 0.78311 0.07299 0.23682 0.10910 1.17433 0.81429 0.75488 0.59869 0.88533 0.98505 0.76073 0.09007 0.22783 0.07971 1.17433 0.81432 0.75596 0.60046 0.80436 0.85306 0.97873 0.05875 0.12375 0.23246 1.17432 0.81431 0.75537 0.60602 0.86219 0.79324 0.98163 0.11527 0.06553 0.23538 0.50732 0.21601 0.51394 0.23722 0.51373 0.23292 0.50765 0.22845 0.50822 0.22442 0.51369 0.23973 0.51414 0.24058 0.50454 0.19399 0.51363 0.23216 0.50472 0.20987 0.50976 0.23763 0.51324 0.23578 0.51366 0.23706 0.50623 0.21025 0.51037 0.23245 0.51312 0.23366 0.51167 0.23234 0.50474 0.21914 0.50345 0.21228 0.51173 0.23191 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 S P P O N N N N N N N N 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 0.818713 1.041850 1.070401 -0.516832 -0.402472 -0.356543 -0.350703 -0.386498 -0.734816 -0.580956 -0.672578 -0.257519 -0.375813 -0.388390 -0.359370 -0.449583 -0.425521 -0.362848 -0.402806 -0.370898 -0.396178 -0.403252 0.276664 0.248843 0.253349 0.263900 0.267356 0.246578 0.245281 0.301474 0.254216 0.285408 0.252610 0.250981 0.249285 0.283519 0.257175 0.253222 0.255986 0.276126 0.284277 0.256363 0.00000 4.39044640e-01 -5.14170137e-03 1.13061635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1159 -0.0131 2.8737 3.0828 -142.0396 -153.8408 -140.1308 6.2826 5.2728 -7.1602 3.2974 -8.5038 5.2063 6.2826 5.2728 -7.1602 -32.9150 -34.9250 28.5375 28.3712 16.6497 12.8919 -17.2319 20.1613 66.1235 -12.5764 -3622.3304 -3363.5202 -2217.3095 -84.0246 0.9216 -112.8930 266.6930 -102.0949 255.3026 -1136.1427 -938.1679 -920.1237 -5.5675 -24.6882 5.6839 0 -1984.9193846 6.967E-9 3.903E-5 2.4515676,-6.3223406,3.870773,4.670928,3.9201928,-5.3234078 C01 [X(C10H20N8O1P2S1)] 0.4390446 -0.0051417 1.1306164 @ 0.000003101 0.000043387 0.000050296 -0.000078283 0.000164568 0.000165617 -0.000039449 0.000003720 -0.000048637 0.000015506 -0.000011329 -0.000018219 0.000003855 -0.000116167 0.000000759 0.000085366 -0.000056949 -0.000134602 -0.000054508 0.000058307 0.000013495 -0.000042788 0.000080708 -0.000061411 0.000033011 -0.000066733 0.000008237 -0.000021103 -0.000089346 -0.000048112 0.000026351 -0.000080944 0.000051049 0.000029848 0.000033691 -0.000023987 0.000034701 0.000020355 0.000008315 0.000008846 0.000058111 -0.000017825 0.000018549 0.000045016 -0.000010199 -0.000015739 0.000014800 0.000035238 0.000038129 -0.000025729 -0.000042077 0.000014058 -0.000030447 0.000020094 0.000073975 -0.000019528 0.000048655 -0.000013588 -0.000035439 0.000044466 -0.000007646 0.000006838 -0.000022520 -0.000018752 -0.000024532 0.000020932 -0.000026638 0.000001533 -0.000000629 -0.000004007 -0.000002811 -0.000008408 -0.000013413 -0.000004052 0.000010573 -0.000005293 -0.000006523 -0.000003125 -0.000008449 -0.000007027 0.000008890 -0.000001623 -0.000002817 0.000005626 0.000002282 0.000001373 -0.000007730 0.000000288 0.000008459 -0.000022314 -0.000005771 -0.000001563 0.000004557 -0.000005382 0.000000930 0.000007676 0.000003986 0.000011869 -0.000003746 -0.000009864 0.000002107 -0.000005196 -0.000018959 0.000004833 -0.000003226 -0.000015387 -0.000000832 -0.000012779 0.000004399 0.000004835 -0.000001688 0.000008799 0.000007455 -0.000004821 -0.000008408 0.000001244 0.000004812 0.000001230 -0.000000904 0.000003857 0.000005292 0.000010969 -0.000004096 0.000003478 -0.000001433 -0.000007797 342.17252199999984 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,9,10,11,5,6,7,8,12,4,2,3,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)(14,15,16,17)(20,21)/CRV:11.2,12.2,13.2,19.1,20.4,21.4/rA:42SP4P4O1NNNNN2N2N2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3;s2s3;s1s2;s1s3;s1;s5;s5s13;s6;s6s15;s7;s7s17;s8;s8s19;s12;s12s21;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000072601 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C10H20N8OP2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.17252199999984 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,9,10,11,5,6,7,8,12,4,2,3,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)(14,15,16,17)(20,21)/CRV:11.2,12.2,13.2,19.1,20.4,21.4/rA:42SP4P4O1NNNNN2N2N2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3;s2s3;s1s2;s1s3;s1;s5;s5s13;s6;s6s15;s7;s7s17;s8;s8s19;s12;s12s21;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12978.inp" -scrdir="/scratch/" chk=000072601-Freq.chk nprocshared=8 mem=31GB #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 000072601 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 32 31 31 16 14 14 14 14 14 14 14 14 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 31.9720718 30.9737634 30.9737634 15.9949146 14.0030740 14.0030740 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 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 1 1 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000100 0.076511 0.026661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.894571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2560.2393109403 284 644 284 95 95 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 42 42 42 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 0 342.17252199999984 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,9,10,11,5,6,7,8,12,4,2,3,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)(14,15,16,17)(20,21)/CRV:11.2,12.2,13.2,19.1,20.4,21.4/rA:42SP4P4O1NNNNN2N2N2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3;s2s3;s1s2;s1s3;s1;s5;s5s13;s6;s6s15;s7;s7s17;s8;s8s19;s12;s12s21;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968681 0.000000 2.985843 2.949135 0.000000 1.636946 4.269640 4.045663 0.000000 4.338572 1.760852 4.344345 5.287725 0.000000 4.058618 1.782489 4.049523 5.562058 2.701069 0.000000 3.988790 4.155236 1.774324 4.445883 5.102622 5.554065 0.000000 4.417354 4.248363 1.771457 5.548149 5.675077 4.802558 2.731743 0.000000 3.418044 1.703139 1.694073 4.646592 2.846813 2.850447 2.807812 2.844564 0.000000 1.772406 1.775174 3.477935 2.794991 2.747706 3.000402 4.503498 5.034138 2.985177 0.000000 1.774606 3.366728 1.774262 2.876158 4.980349 4.306812 2.987299 2.813207 2.953095 3.066699 0.000000 1.951655 4.026364 4.349574 2.912501 5.482915 4.347092 5.664779 5.311303 4.741118 2.925655 2.827471 0.000000 5.577488 2.812636 4.824312 6.539971 1.519818 3.451745 5.358585 5.892550 3.185825 4.152566 5.878501 6.801715 0.000000 4.965919 2.813904 4.582046 5.599735 1.511773 4.081248 4.797360 5.980236 3.221584 3.589838 5.488368 6.455626 1.519081 0.000000 4.512693 2.830638 5.304585 5.901010 3.388569 1.517712 6.820709 6.130482 4.239153 3.347469 5.168726 4.313268 4.366435 4.896308 0.000000 3.999907 2.841257 4.505689 5.564989 4.056550 1.520786 6.196259 5.045772 3.802874 3.404859 4.236264 3.590953 4.960416 5.454391 1.517831 0.000000 3.862354 4.700005 2.831011 3.731085 5.484689 6.307980 1.518824 4.071086 3.777829 4.515631 3.346440 5.684961 5.954836 5.031148 7.383137 6.900136 0.000000 4.496755 5.433338 2.835005 4.570625 6.473591 6.812620 1.516273 3.407154 4.213248 5.439718 3.390642 6.053776 6.836925 6.157017 7.988348 7.244221 1.518441 0.000000 4.756634 5.245441 2.853318 5.832994 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6.040559 5.033486 6.949774 6.504990 1.099116 2.243781 5.072609 5.607641 5.247537 5.558469 5.983478 7.086644 5.564186 4.177839 6.697408 7.967475 7.300675 5.932100 1.857326 0.000000 4.236055 5.642113 2.950434 4.309830 6.896229 6.884696 2.254189 3.336083 4.549058 5.478683 2.978315 5.540591 7.417220 6.787861 7.968370 7.083471 2.238344 1.097287 3.501745 4.578399 5.684122 6.547277 7.012274 8.509866 7.548444 5.872274 7.988784 8.960969 7.582689 6.479848 3.161922 2.513354 0.000000 5.586225 6.325749 3.696509 5.615951 7.255790 7.686234 2.195258 3.949749 4.973167 6.459978 4.434474 7.134567 7.444367 6.793762 8.931993 8.184452 2.277568 1.093815 4.532151 5.410190 7.434136 8.151227 6.949882 8.517584 7.518433 5.747378 9.005147 9.849274 8.668208 7.761430 2.616523 3.170913 1.857516 0.000000 5.758952 6.260344 3.714337 6.712799 7.804054 6.598942 4.325182 2.201130 5.010327 6.786981 3.995402 6.210209 8.079425 8.159318 7.766597 6.451459 5.414237 4.265846 1.094026 2.273774 6.588851 7.625833 7.334751 9.054637 9.178673 7.484767 8.245446 8.533305 6.379943 6.094870 6.327004 5.718008 3.767927 4.566334 0.000000 4.144585 5.218388 2.960563 5.126874 6.905040 5.614190 3.997585 2.247972 4.353694 5.375648 2.467813 4.397833 7.509492 7.436862 6.577630 5.257597 4.796002 3.992474 1.095960 2.237973 4.725189 5.780280 6.973665 8.496453 8.387532 6.852098 6.898122 7.462515 5.371804 4.666930 5.848550 4.745297 3.276014 4.690946 1.865330 0.000000 4.315613 3.942496 2.934107 5.813588 5.558921 3.672351 4.564824 2.248405 3.299910 4.749456 3.101185 4.420146 6.004288 6.392135 4.736508 3.373522 5.696571 5.325982 2.246090 1.097162 5.408774 5.950987 5.404493 6.831726 7.417322 6.102263 5.371475 5.421881 3.223529 3.256291 6.614275 5.676656 5.030453 6.054459 3.172914 2.519434 0.000000 5.873144 5.184348 3.677313 7.256384 6.577004 4.966856 4.860496 2.190164 4.073011 6.266709 4.416767 6.214285 6.628831 7.164457 6.206020 4.960512 6.241928 5.566649 2.274199 1.093715 7.103396 7.748621 5.783730 7.433610 8.248888 6.760868 6.951986 6.733498 4.629659 5.040991 7.053549 6.526401 5.406837 5.997148 2.618298 3.168440 1.853099 0.000000 3.790567 6.161436 5.853530 4.178590 7.679165 6.337402 7.035355 6.422519 6.629175 5.092846 4.125090 2.205354 8.963713 8.607541 6.223361 5.310333 6.966716 7.017669 5.791260 6.159416 1.093743 2.278752 8.989186 9.756933 9.190934 8.407305 5.950962 7.165960 5.765273 4.224200 7.955787 6.132519 6.219814 8.028827 6.603359 4.776328 5.494587 7.151629 0.000000 2.852028 5.726019 5.132639 2.627214 7.130940 6.420564 5.940640 6.033636 6.059865 4.423107 3.386547 2.255426 8.416826 7.782923 6.533044 5.784594 5.550678 5.761794 5.644912 6.220316 1.096524 2.228423 8.491354 9.296072 8.291221 7.438494 6.122720 7.586170 6.460074 4.710247 6.471750 4.619228 5.023168 6.779629 6.445329 4.631166 5.736953 7.300324 1.858723 0.000000 2.822743 5.101173 5.800672 2.549412 6.069843 5.754143 6.695095 7.108097 6.074233 3.432606 4.356540 2.254853 7.543512 6.842624 5.436537 5.266796 6.219139 6.947036 7.142367 7.272573 2.229920 1.096961 7.924016 8.235370 7.104480 6.805737 4.678703 6.423355 6.177738 4.341386 6.922165 5.182887 6.530333 8.024085 8.115016 6.303259 6.561091 8.311023 3.172407 2.494466 0.000000 3.768489 5.550247 6.483492 4.127978 6.643189 5.618942 7.722568 7.500355 6.645018 4.206445 4.999892 2.205076 8.098833 7.715424 4.981701 4.705312 7.543659 8.078025 7.339959 7.281791 2.278701 1.093669 8.423676 8.689119 8.069518 7.819855 4.344497 5.837841 5.428166 3.782817 8.350029 6.594602 7.561855 9.167195 8.331903 6.498212 6.400185 8.240896 2.646817 3.170825 1.859747 0.000000 C10H20N8OP2S 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 0 342.17252199999984 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,9,10,11,5,6,7,8,12,4,2,3,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)(14,15,16,17)(20,21)/CRV:11.2,12.2,13.2,19.1,20.4,21.4/rA:42SP4P4O1NNNNN2N2N2NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3;s3;s2s3;s1s2;s1s3;s1;s5;s5s13;s6;s6s15;s7;s7s17;s8;s8s19;s12;s12s21;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2463923 0.2303398 0.1818473 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= 17020 NPrTT= 83140 LenC2= 15002 LenP2D= 44116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.76D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 272 272 272 272 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1984.06510560181 -1984.20308855001 -0.137982948194 -1982.90161532126 1.301473228745 -1984.04593746578 -1.144322144521 -1984.77776857035 -0.731831104566 -1984.72393446300 0.053834107350 -1984.68357713852 0.040357324477 -1984.90957340294 -0.225996264414 -1984.91564960493 -0.006076201997 -1984.91895010789 -0.003300502962 -1984.91907597797 -0.000125870081 -1984.91912586087 -0.000049882895 -1984.91915342747 -0.000027566600 -1984.91946108567 -0.000307658202 -1984.91945418730 0.000006898374 -1984.91946221087 -0.000008023573 -1984.91946208262 0.000000128248 -1984.91946242109 -0.000000338465 -1984.91946244177 -0.000000020682 -1984.91946244286 -0.000000001089 -1984.91946244330 -0.000000000437 -1984.91946244349 -0.000000000191 -1984.91946244338 0.000000000111 -1984.91946244 23 1.977753087454e+03 -9.795505265561e+03 3.272593404724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770151. IVT= 265046 IEndB= 265046 NGot= 4160749568 MDV= 3341553838 LenX= 3341553838 LenY= 3341472741 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517610. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.10D+02 6.95D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.93D+02 5.61D+00. 126 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.89D+00 2.39D-01. 126 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.47D-04 2.41D-03. 94 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.56D-08 3.44D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.07D-11 6.44D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.89D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.673 -0.406 262.229 -1.456 1.902 224.326 514.716 -4.758 506.442 -13.363 -20.176 488.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3734.600S Wed Jun 7 16:48:01 2017 -88.28917 -76.48390 -76.48069 -18.76504 -14.05029 -14.02797 -14.02434 -14.02295 -14.02246 -14.01111 -14.00991 -13.98659 -9.94609 -9.94536 -9.94409 -9.94316 -9.94294 -9.94066 -9.93910 -9.93883 -9.93881 -9.93862 -7.87957 -6.45523 -6.45216 -5.89904 -5.89857 -5.89654 -4.67180 -4.67130 -4.67049 -4.66875 -4.66827 -4.66734 -0.95154 -0.90904 -0.90342 -0.88833 -0.88387 -0.88377 -0.83406 -0.78629 -0.77637 -0.67833 -0.66352 -0.62536 -0.60173 -0.59715 -0.57207 -0.57127 -0.56664 -0.56585 -0.56293 -0.56116 -0.53735 -0.49749 -0.48194 -0.47949 -0.47276 -0.46791 -0.45456 -0.44214 -0.43937 -0.43670 -0.43157 -0.42469 -0.40392 -0.36658 -0.35242 -0.35004 -0.34775 -0.34352 -0.34212 -0.34042 -0.33698 -0.33406 -0.33047 -0.32320 -0.31972 -0.31876 -0.30841 -0.30128 -0.29646 -0.27272 -0.26391 -0.25150 -0.24659 -0.24099 -0.23296 -0.23158 -0.22428 -0.21793 -0.21044 -0.20798 -0.20079 -0.10652 -0.05993 -0.04075 -0.03292 -0.00504 0.00478 0.00543 0.02788 0.03060 0.03606 0.04516 0.04858 0.05234 0.05442 0.06125 0.06630 0.07629 0.07999 0.08036 0.08681 0.09120 0.09514 0.10203 0.11088 0.11482 0.11689 0.12049 0.12556 0.12624 0.13032 0.13494 0.16644 0.17054 0.17548 0.18151 0.18570 0.19384 0.20107 0.20663 0.20766 0.21297 0.21570 0.21835 0.22586 0.23485 0.23748 0.24650 0.25508 0.26009 0.26125 0.26523 0.26955 0.27493 0.28125 0.28836 0.29302 0.29670 0.30002 0.30600 0.31403 0.32128 0.32430 0.32890 0.34056 0.34138 0.34773 0.34920 0.35343 0.36299 0.36985 0.37436 0.38189 0.38908 0.39086 0.39468 0.40258 0.40717 0.42114 0.44314 0.46244 0.47390 0.47772 0.49983 0.50804 0.50971 0.51203 0.52248 0.52913 0.53234 0.55429 0.57037 0.58804 0.59581 0.59904 0.60588 0.60886 0.62188 0.62777 0.63476 0.65946 0.67473 0.69004 0.70430 0.70869 0.75501 0.77989 0.79224 0.80120 0.80965 0.82761 0.84032 0.84993 0.85872 0.87074 0.89473 0.89868 0.90129 0.91561 0.92255 0.92606 0.94668 0.95596 0.96951 0.98917 0.99533 1.00613 1.02499 1.04471 1.04878 1.06720 1.07595 1.09142 1.09737 1.10970 1.12755 1.13602 1.15151 1.16867 1.18435 1.21040 1.22111 1.22323 1.23599 1.24206 1.25157 1.26475 1.27101 1.28870 1.30172 1.33304 1.35204 1.39568 1.44535 1.48072 1.58700 4.69646 4.72677 4.74671 4.79237 4.80099 4.85801 5.12302 5.16754 5.17934 6.24974 6.33687 7.36014 22.42797 22.43681 22.45006 22.45515 22.46152 22.57915 22.58232 22.58412 22.58645 22.59395 31.40983 31.42677 31.44493 31.46130 31.47436 31.49193 31.51317 31.55032 41.43403 166.61919 166.71791 191.59068 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 S P P O N N N N N N N N 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 0.818465 1.040906 1.071659 -0.516815 -0.402547 -0.356265 -0.350957 -0.386589 -0.734978 -0.580657 -0.672827 -0.257436 -0.375771 -0.388423 -0.359395 -0.449456 -0.425536 -0.362827 -0.402754 -0.370888 -0.396028 -0.403409 0.276670 0.248850 0.253369 0.263890 0.267334 0.246543 0.245282 0.301433 0.254187 0.285422 0.252601 0.251024 0.249246 0.283530 0.257170 0.253218 0.255997 0.276056 0.284291 0.256413 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 P P O N N N N N N N N C C C C C C C C C C 0.818465 1.040906 1.071659 -0.516815 -0.402547 -0.356265 -0.350957 -0.386589 -0.734978 -0.580657 -0.672827 -0.257436 0.149749 0.128836 0.154482 0.097259 0.114073 0.140799 0.130023 0.139499 0.136024 0.137295 0.00000 -3.45710976e-01 6.74223799e-01 9.45812217e-01 2.65673412e+02 -4.06144493e-01 2.62228998e+02 -1.45595752e+00 1.90228220e+00 2.24325727e+02 -7.1608 0.0008 0.0013 0.0020 6.3392 10.0323 23.5694 35.6159 40.8566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9887 35.5843 40.6248 42.8037 48.9214 52.5174 63.3672 80.5503 89.9707 100.2716 116.4396 130.0375 135.8004 138.8081 144.4818 175.2293 187.6464 210.3683 216.8367 248.0833 257.7651 274.6203 290.6555 294.9144 300.0888 320.9399 327.3221 349.6905 362.8952 364.2831 381.2265 391.1839 432.5038 459.1047 501.8542 525.2768 582.3787 600.7932 609.2771 610.5658 696.6670 709.7087 738.1812 754.7472 787.0266 791.6926 793.3452 800.7224 805.4363 807.0895 809.4470 810.5589 816.4850 838.1579 864.6876 887.0569 890.0888 897.3974 909.1423 966.1434 993.2874 1000.2756 1001.1917 1002.9202 1005.7808 1068.2479 1070.7293 1073.0008 1078.4201 1079.7009 1105.7083 1110.1756 1111.6023 1113.8774 1120.8324 1121.8006 1124.9874 1130.3964 1136.8443 1147.5644 1150.3440 1153.3869 1153.5931 1153.8579 1158.0167 1205.9706 1236.1678 1237.2014 1242.9191 1245.5979 1429.8907 1443.9766 1447.7831 1449.6301 1450.7480 1453.3929 1463.8795 1464.2816 1473.0911 1479.5008 3058.3238 3065.4260 3078.3489 3078.7979 3082.1161 3082.3400 3082.5952 3086.0779 3087.9316 3089.6030 3178.8103 3183.3810 3186.6966 3190.8710 3192.8379 3198.9541 3199.1995 3204.3665 3208.0641 3209.2635 4.7829 3.8071 3.9358 4.2090 3.2792 3.4992 4.0808 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