Gaussian 09 GINC-KIMIK2067 CBGUSER 000265010 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.2669999999998 0 1 AuxInfo=1/0/N:23,24,21,19,22,13,14,16,17,18,15,20,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(6,7)(8,9)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:42SSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9s10;s11;s11;s11;s3s13;s4s14;s15;s15;s12s18;s19;s20s21;s1;s2;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29260.inp" -scrdir="/scratch/" chk=000265010.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265010 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 32 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 9 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 3 5 6 23 4 7 8 24 16 17 12 12 13 14 15 20 16 25 26 17 27 28 18 19 29 30 31 32 20 33 21 34 22 22 35 36 37 38 39 40 41 42 1.6938 1.4429 1.4533 1.7165 1.6896 1.4418 1.455 1.7178 1.4329 1.4347 1.2204 1.2216 1.4845 1.4904 1.4068 1.4898 1.5373 1.1133 1.1256 1.537 1.1146 1.1232 1.4162 1.4219 1.1075 1.1101 1.107 1.111 1.3939 1.0954 1.3907 1.0887 1.397 1.4001 1.0918 1.0914 1.1194 1.0988 1.1035 1.1186 1.0987 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 14 9 9 10 11 11 11 16 16 25 11 11 11 17 17 27 11 11 18 3 3 3 13 13 29 4 4 4 14 14 31 15 15 20 15 15 21 12 12 18 19 19 22 20 20 21 1 1 1 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 4 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 6 23 6 23 23 7 8 24 8 24 24 16 17 14 15 15 10 20 20 16 25 26 25 26 26 17 27 28 27 28 28 18 19 19 13 29 30 29 30 30 14 31 32 31 32 32 20 33 33 21 34 34 18 22 22 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 104.8745 107.8442 99.4342 115.9537 111.691 115.0396 105.3933 107.743 99.3572 116.0948 111.6809 114.6292 117.7091 118.0514 113.1636 119.5439 120.1853 124.4845 117.7656 117.7499 113.7411 109.1584 107.4604 110.2836 110.1345 105.7173 109.1019 111.4524 110.3573 109.5938 110.4648 105.8406 120.6616 120.9041 118.2058 110.2179 110.354 102.7367 112.1183 112.2698 108.7485 110.5947 110.0639 102.552 112.007 111.9732 109.2476 119.4512 120.9225 119.626 120.7468 120.1542 119.0916 118.4429 119.0279 122.529 121.1474 119.6054 119.2472 117.9169 120.7085 121.3745 112.3271 114.4153 113.4735 105.9801 103.9076 105.8619 112.2556 114.366 113.4158 106.065 104.0122 105.8765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 23 3 3 3 5 5 5 6 6 6 7 8 24 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 9 9 10 10 11 11 11 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 11 11 19 19 11 11 18 18 15 15 33 33 15 15 34 34 12 12 18 18 19 19 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 23 23 23 23 23 23 23 23 23 4 4 4 24 24 24 24 24 24 24 24 24 16 16 16 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 16 16 16 37 38 39 37 38 39 37 38 39 17 17 17 40 41 42 40 41 42 40 41 42 13 29 30 14 31 32 16 25 26 16 25 26 17 27 28 17 27 28 18 19 18 19 18 22 18 22 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 20 33 20 33 21 34 21 34 12 22 12 22 22 35 22 35 21 36 21 36 20 36 20 36 54.857 -69.2821 170.4383 82.2418 -156.8762 -35.2501 -167.5064 -46.6244 75.0017 -32.6228 88.2592 -150.1147 55.5816 -68.9667 171.2855 82.4497 -156.6478 -35.087 -166.7559 -45.8534 75.7073 -32.0893 88.8132 -149.6261 88.1441 -36.2297 -152.0355 84.2858 -40.0062 -156.1651 -80.4327 155.9443 41.7455 70.156 -53.4671 -167.6659 -85.8231 153.0193 35.7211 123.7967 2.6391 -114.6591 -166.6309 18.9607 -18.1183 167.4733 -179.089 1.0371 0.9754 -178.8984 76.5502 -160.0977 -37.3222 -160.4404 -37.0884 85.6872 -44.1385 79.2135 -158.0109 80.9686 -155.8586 -32.7325 -156.7482 -33.5753 89.5508 -40.5104 82.6625 -154.2114 -173.9981 5.7885 0.5581 -179.6553 173.8964 -5.1039 -0.646 -179.6463 179.8715 -0.2594 0.082 179.9512 0.4255 -179.6431 179.4363 -0.6324 179.8921 -0.1476 0.0237 179.984 -0.1054 179.9346 179.963 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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= 17766 NPrTT= 88966 LenC2= 14697 LenP2D= 44517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.91D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00374 0.00404 0.00501 0.00520 0.00690 0.00794 0.01424 0.01666 0.01752 0.01857 0.01928 0.01947 0.01976 0.02098 0.02113 0.02134 0.02157 0.02218 0.02302 0.03534 0.04003 0.04560 0.05082 0.05325 0.05385 0.05460 0.06241 0.06640 0.07063 0.07202 0.07228 0.07340 0.07787 0.08508 0.08559 0.09585 0.09704 0.09959 0.11069 0.11537 0.11782 0.11866 0.13085 0.13348 0.14202 0.14484 0.14818 0.15415 0.15688 0.15984 0.16000 0.16005 0.16013 0.16026 0.16108 0.16139 0.16286 0.16366 0.17729 0.19695 0.21991 0.22151 0.22699 0.23545 0.24310 0.24446 0.24872 0.24977 0.25006 0.25040 0.25283 0.25519 0.26319 0.26582 0.28891 0.29004 0.31046 0.31359 0.31670 0.31767 0.32092 0.32474 0.32551 0.32663 0.32888 0.32943 0.33301 0.33322 0.33508 0.33710 0.33813 0.33824 0.33958 0.34237 0.34600 0.34654 0.35000 0.35374 0.35984 0.36805 0.38805 0.40246 0.40354 0.41084 0.43702 0.44831 0.46004 0.47003 0.47264 0.53998 0.54505 0.60155 0.79226 0.93748 0.94799 0.95004 0.96381 0.99433 3.26223 RFO step: Lambda=-4.39844650D-07. 1 2 3 0.00152888 0.00000213 0.00000000 0.00000071 0.00000015 0.00000015 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 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 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 3.54536 3.05252 3.07365 3.57873 3.54339 3.05174 3.07449 3.57845 2.80979 2.81183 2.43873 2.44324 2.78496 2.78758 2.64790 2.81216 2.91536 2.08892 2.08492 2.91456 2.08889 2.08452 2.69955 2.71263 2.09628 2.08768 2.09560 2.08701 2.65786 2.06253 2.66161 2.06661 2.66520 2.66520 2.06962 2.06248 2.08122 2.07677 2.07432 2.08081 2.07677 2.07427 1.89653 1.91827 1.64309 2.05660 1.96071 1.94310 1.89895 1.91951 1.64334 2.05723 1.95919 1.94029 1.97518 1.97509 2.05102 2.11781 2.11433 2.15933 2.06063 2.06322 1.99374 1.91066 1.89690 1.90385 1.89775 1.85593 1.99540 1.90901 1.89599 1.90335 1.89771 1.85739 2.11392 2.12550 2.04376 1.94121 1.91869 1.80917 1.94274 1.95366 1.89348 1.94032 1.91918 1.81070 1.94172 1.95576 1.89141 2.08992 2.14279 2.05029 2.11868 2.10178 2.06255 2.05443 2.07229 2.15639 2.12245 2.07455 2.08611 2.03511 2.10333 2.14474 1.83099 1.84287 1.84165 1.97496 1.98728 1.96853 1.83152 1.84265 1.84214 1.97513 1.98708 1.96788 1.23404 -1.03972 -3.03749 1.20403 -2.98850 -0.90010 -3.12220 -1.03154 1.05686 -0.77262 1.31803 -2.87675 1.23442 -1.04295 -3.03807 1.20464 -2.98753 -0.89974 -3.11915 -1.02814 1.05965 -0.77280 1.31821 -2.87718 1.60600 -0.55381 -2.57493 1.61015 -0.54808 -2.56784 -1.51795 2.62469 0.60438 1.63167 -0.50888 -2.52919 -1.52561 2.61776 0.59712 1.60797 -0.53184 -2.55248 2.94101 -0.20197 -0.19227 2.94794 -3.14082 -0.01195 -0.00004 3.12883 1.28123 -2.85589 -0.73348 -2.85771 -0.71164 1.41077 -0.84063 1.30543 -2.85534 1.28646 -2.85140 -0.73090 -2.85384 -0.70851 1.41198 -0.83533 1.31000 -2.85269 3.13400 -0.02841 -0.00627 3.11451 3.13983 -0.02163 -0.00310 3.11862 3.13829 0.01008 0.01643 -3.11178 0.00943 3.13748 -3.11273 0.01532 -3.13198 0.01241 -0.00390 3.14049 -0.00585 3.13287 -3.13381 0.00491 0.00000 0.00007 -0.00009 -0.00011 0.00008 0.00004 -0.00005 -0.00011 0.00002 0.00007 0.00001 0.00002 0.00009 -0.00001 -0.00007 -0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00006 0.00006 0.00000 0.00000 -0.00002 0.00002 0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00008 -0.00006 0.00002 -0.00009 0.00012 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00013 -0.00004 -0.00001 -0.00001 -0.00008 0.00001 -0.00007 0.00005 0.00002 -0.00014 0.00005 0.00003 -0.00001 0.00007 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00006 0.00000 0.00002 0.00002 0.00002 0.00000 0.00006 0.00004 0.00010 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 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0.00006 0.00000 -0.00007 0.00005 0.00002 -0.00025 0.00021 0.00007 -0.00006 0.00006 -0.00004 0.00004 -0.00004 0.00005 0.00002 -0.00008 0.00006 0.00000 -0.00011 0.00012 0.00002 0.00004 -0.00006 -0.00002 0.00006 -0.00004 0.00006 -0.00004 -0.00002 -0.00005 -0.00007 0.00012 -0.00005 0.00011 -0.00006 -0.00017 0.00001 0.00016 -0.00002 0.00003 -0.00002 0.00051 0.00043 0.00054 0.00040 0.00029 0.00024 0.00051 0.00040 0.00035 0.00052 0.00040 0.00036 -0.00014 -0.00034 0.00004 -0.00072 -0.00082 -0.00076 -0.00066 -0.00076 -0.00069 -0.00064 -0.00073 -0.00067 0.00018 0.00051 0.00040 0.00017 0.00013 0.00007 -0.00011 -0.00012 -0.00013 0.00027 0.00027 0.00026 0.00001 0.00012 0.00023 -0.00038 -0.00027 -0.00015 0.00010 0.00015 0.00050 0.00055 0.00028 0.00030 0.00009 0.00012 -0.00079 -0.00095 -0.00089 -0.00089 -0.00106 -0.00100 -0.00079 -0.00096 -0.00090 0.00037 0.00043 0.00049 0.00017 0.00023 0.00029 0.00005 0.00011 0.00017 0.00004 0.00015 -0.00001 0.00011 -0.00005 0.00006 0.00000 0.00011 0.00003 0.00000 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-0.00024 0.00008 0.00014 -0.00009 0.00016 -0.00005 -0.00047 0.00008 0.00025 0.00008 0.00000 0.00003 0.00063 0.00065 0.00085 0.00159 0.00141 0.00145 0.00122 0.00104 0.00108 0.00152 0.00134 0.00139 -0.00145 -0.00162 -0.00098 -0.00023 -0.00033 -0.00013 -0.00043 -0.00052 -0.00032 -0.00013 -0.00023 -0.00003 0.00036 0.00093 0.00097 -0.00074 -0.00066 -0.00043 -0.00140 -0.00098 -0.00137 0.00126 0.00168 0.00129 0.00179 0.00180 0.00201 -0.00086 -0.00085 -0.00064 -0.00150 -0.00217 0.00125 0.00059 0.00099 0.00110 0.00138 0.00149 -0.00116 -0.00162 -0.00161 -0.00136 -0.00182 -0.00181 -0.00123 -0.00170 -0.00169 0.00140 0.00126 0.00139 0.00145 0.00131 0.00143 0.00097 0.00083 0.00095 0.00008 0.00075 0.00072 0.00139 -0.00017 -0.00058 -0.00081 -0.00122 0.00003 -0.00009 -0.00060 -0.00072 0.00025 0.00018 0.00066 0.00059 -0.00060 -0.00072 -0.00048 -0.00060 0.00040 0.00052 0.00046 0.00059 3.54534 3.05257 3.07340 3.57827 3.54352 3.05176 3.07426 3.57795 2.80989 2.81204 2.43876 2.44329 2.78533 2.78751 2.64770 2.81190 2.91527 2.08901 2.08489 2.91467 2.08886 2.08463 2.69938 2.71275 2.09628 2.08768 2.09555 2.08706 2.65808 2.06253 2.66157 2.06655 2.66523 2.66521 2.06961 2.06249 2.08126 2.07682 2.07433 2.08087 2.07681 2.07427 1.89609 1.91834 1.64320 2.05679 1.96097 1.94286 1.89871 1.91959 1.64322 2.05745 1.95973 1.93972 1.97482 1.97509 2.05091 2.11790 2.11432 2.15921 2.06074 2.06323 1.99373 1.91071 1.89697 1.90350 1.89773 1.85621 1.99581 1.90892 1.89621 1.90316 1.89754 1.85715 2.11390 2.12539 2.04390 1.94160 1.91839 1.80916 1.94225 1.95401 1.89357 1.94051 1.91900 1.81047 1.94166 1.95606 1.89138 2.08983 2.14288 2.05031 2.11869 2.10149 2.06284 2.05449 2.07232 2.15630 2.12231 2.07470 2.08610 2.03529 2.10319 2.14470 1.83075 1.84295 1.84179 1.97486 1.98744 1.96848 1.83106 1.84273 1.84239 1.97521 1.98708 1.96791 1.23467 -1.03907 -3.03664 1.20562 -2.98710 -0.89864 -3.12098 -1.03051 1.05795 -0.77110 1.31937 -2.87536 1.23297 -1.04457 -3.03905 1.20441 -2.98786 -0.89987 -3.11958 -1.02866 1.05933 -0.77293 1.31799 -2.87721 1.60637 -0.55288 -2.57396 1.60941 -0.54875 -2.56826 -1.51935 2.62371 0.60301 1.63293 -0.50720 -2.52790 -1.52383 2.61956 0.59913 1.60711 -0.53269 -2.55312 2.93951 -0.20414 -0.19102 2.94852 -3.13983 -0.01085 0.00134 3.13032 1.28007 -2.85751 -0.73508 -2.85907 -0.71347 1.40896 -0.84187 1.30373 -2.85702 1.28786 -2.85014 -0.72951 -2.85240 -0.70721 1.41341 -0.83436 1.31083 -2.85174 3.13408 -0.02766 -0.00555 3.11589 3.13966 -0.02221 -0.00391 3.11740 3.13832 0.00999 0.01583 -3.11250 0.00967 3.13766 -3.11207 0.01591 -3.13258 0.01169 -0.00438 3.13989 -0.00545 3.13339 -3.13335 0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000037 0.006240 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429099e-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 1 1 1 1 2 2 2 2 3 4 9 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 3 5 6 23 4 7 8 24 16 17 12 12 13 14 15 20 16 25 26 17 27 28 18 19 29 30 31 32 20 33 21 34 22 22 35 36 37 38 39 40 41 42 1.8761 1.6153 1.6265 1.8938 1.8751 1.6149 1.627 1.8936 1.4869 1.488 1.2905 1.2929 1.4737 1.4751 1.4012 1.4881 1.5427 1.1054 1.1033 1.5423 1.1054 1.1031 1.4285 1.4355 1.1093 1.1048 1.1089 1.1044 1.4065 1.0914 1.4085 1.0936 1.4104 1.4104 1.0952 1.0914 1.1013 1.099 1.0977 1.1011 1.099 1.0977 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 14 9 9 10 11 11 11 16 16 25 11 11 11 17 17 27 11 11 18 3 3 3 13 13 29 4 4 4 14 14 31 15 15 20 15 15 21 12 12 18 19 19 22 20 20 21 1 1 1 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 3 4 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 6 23 6 23 23 7 8 24 8 24 24 16 17 14 15 15 10 20 20 16 25 26 25 26 26 17 27 28 27 28 28 18 19 19 13 29 30 29 30 30 14 31 32 31 32 32 20 33 33 21 34 34 18 22 22 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.663 109.9085 94.1423 117.8343 112.3402 111.3312 108.802 109.9798 94.1564 117.8704 112.2535 111.1702 113.1692 113.1643 117.5146 121.3416 121.1422 123.7205 118.0657 118.2138 114.2328 109.4728 108.6842 109.0824 108.7328 106.3372 114.3279 109.378 108.632 109.054 108.7308 106.4206 121.1189 121.7823 117.0987 111.223 109.9331 103.6578 111.3107 111.9365 108.4886 111.1723 109.961 103.7457 111.2521 112.0568 108.3699 119.7436 122.773 117.4731 121.3916 120.4234 118.1756 117.7101 118.7336 123.552 121.6072 118.863 119.5253 116.6034 120.5118 122.8846 104.9078 105.5888 105.5187 113.1566 113.8627 112.7883 104.9385 105.5761 105.5466 113.1667 113.8512 112.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 5 6 23 3 3 3 5 5 5 6 6 6 7 8 24 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 9 9 10 10 11 11 11 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 11 11 19 19 11 11 18 18 15 15 33 33 15 15 34 34 12 12 18 18 19 19 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 23 23 23 23 23 23 23 23 23 4 4 4 24 24 24 24 24 24 24 24 24 16 16 16 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 16 16 16 37 38 39 37 38 39 37 38 39 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-0.3352 179.5002 -179.5543 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 364.2669999999998 AuxInfo=1/0/N:23,24,21,19,22,13,14,16,17,18,15,20,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(6,7)(8,9)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:42SSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9s10;s11;s11;s11;s3s13;s4s14;s15;s15;s12s18;s19;s20s21;s1;s2;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846935 0.000000 1.693819 4.153751 0.000000 4.160473 1.689602 3.984358 0.000000 1.442870 5.191744 2.491112 5.370669 0.000000 1.453256 2.871611 2.547461 3.166919 2.455439 0.000000 5.185166 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1.098981 4.976174 6.647166 5.244145 6.520592 4.856466 5.175954 5.732230 6.703295 7.501892 8.500060 8.015246 10.368277 11.576710 1.836469 0.000000 2.429753 5.311638 2.748861 5.885755 3.105711 3.772376 6.608824 3.833511 10.982904 9.648401 5.571493 9.831798 5.140819 5.145368 6.742660 4.204380 6.071080 7.599041 7.399297 8.834796 8.679633 9.362354 1.097685 5.817525 6.113299 4.958816 5.514045 4.073301 4.555597 4.586061 6.297331 7.073263 7.514773 7.082343 9.280777 10.388359 1.842817 1.829526 0.000000 3.548810 2.423495 4.435839 2.925134 4.812697 2.064855 3.784723 2.961050 10.740838 9.277351 5.012987 9.528695 4.298116 4.678928 6.333419 4.821285 4.290672 7.200647 7.110289 8.534539 8.466238 9.139757 4.157647 1.101118 4.834249 3.212487 5.698989 4.170932 4.950550 5.877694 4.773385 4.943055 7.031512 6.830136 9.132332 10.211806 3.704603 4.341245 5.166127 0.000000 4.963578 2.431301 5.917646 3.732925 6.241390 3.682928 3.092270 3.213636 11.795445 10.102486 6.415406 10.548493 5.952049 5.757140 7.722976 6.508632 5.052829 8.376482 8.662384 9.734728 9.982713 10.503696 4.981805 1.098982 6.544217 4.877127 6.646363 5.244541 6.725799 7.518538 5.175000 5.731668 8.004887 8.502948 10.729104 11.564129 4.347902 4.937877 6.039231 1.836396 0.000000 5.315408 2.430000 5.895895 2.748819 6.613350 3.839008 3.105243 3.770949 10.652067 9.101211 5.577480 9.459567 5.160370 5.141089 6.736276 6.085312 4.205352 7.363277 7.612959 8.636486 8.850718 9.346513 5.815786 1.097655 5.535302 4.088765 6.112786 4.956418 6.315943 7.085579 4.557288 4.586985 7.067992 7.508030 9.579716 10.368328 5.163980 6.032847 6.797282 1.842490 1.829109 0.000000 0.2913828 0.1058302 0.0844306 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= 279 279 279 279 279 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 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= 17766 NPrTT= 88966 LenC2= 14428 LenP2D= 43289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.32D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1972.24416053688 -1972.55855382801 -0.314393291133 -1970.83002224840 1.728531579604 -1972.00972906255 -1.179706814148 -1972.65493900958 -0.645209947027 -1973.09324251551 -0.438303505926 -1973.12106386794 -0.027821352440 -1973.22154841188 -0.100484543930 -1973.31239502460 -0.090846612725 -1973.31454687601 -0.002151851410 -1973.31602997705 -0.001483101038 -1973.31644474806 -0.000414771013 -1973.31650211433 -0.000057366269 -1973.31646818221 0.000033932120 -1973.31647177028 -0.000003588075 -1973.31646977512 0.000001995166 -1973.31647323618 -0.000003461058 -1973.31647365584 -0.000000419658 -1973.31647372311 -0.000000067271 -1973.31647372481 -0.000000001704 -1973.31647372503 -0.000000000216 -1973.31647372514 -0.000000000116 -1973.31647372503 0.000000000108 -1973.31647373 23 1.969653810038e+03 -1.001746454814e+04 3.389622458869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81363765e+00 1.74065090e+00 9.41349642e-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 16 8 8 8 8 8 8 8 8 7 7 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 -0.026795440 -0.037040091 -0.087908171 0.009415429 0.008276709 0.097862783 -0.022454969 -0.033765822 -0.043058856 -0.006361444 -0.008543028 0.059761188 0.161594076 -0.044603789 0.096326426 -0.088197169 0.115821605 0.082515737 -0.138479829 0.078692221 -0.111384468 0.110325908 -0.080301287 -0.092603918 -0.027559693 -0.089260610 0.016145923 -0.027092566 0.057939585 -0.070252789 0.013465034 -0.001764791 -0.012647295 0.046751549 0.027233462 0.045990741 -0.010256491 0.009048473 0.012973319 -0.001648525 -0.003745397 -0.003849041 -0.001988482 0.012200182 0.002672382 -0.004497737 -0.014596068 0.014989294 -0.015601277 -0.012949462 -0.008925662 -0.002534694 0.005698633 -0.007344436 0.005449767 0.006065532 0.002774695 0.003404534 0.001644087 0.001528413 0.000967703 -0.008224869 0.004967123 -0.004276779 -0.014486992 0.003142409 0.004830952 0.016427643 -0.094734198 0.040107352 0.052742103 0.068508570 0.001441071 0.000995916 -0.004867441 0.001924328 -0.014562901 0.000320456 0.004023145 0.006129137 0.007598387 -0.010441854 -0.002726625 0.005483905 0.000359834 -0.000052611 0.001763335 -0.000978702 0.002202523 0.005823349 -0.000817239 0.000468300 -0.001504253 0.001713406 -0.003485986 -0.006916328 -0.002579617 -0.006388421 0.003055486 0.001783088 -0.000132123 0.001909640 0.001089466 -0.000893538 0.001745604 -0.001032975 -0.000333041 -0.001110832 0.004238081 -0.005403644 0.015369158 0.002543594 0.000845343 0.012798713 0.000804180 -0.004518470 0.011167279 -0.010888732 -0.005330048 -0.011169106 -0.004245402 -0.003624999 -0.011717486 -0.007502881 -0.005696840 -0.007200035 0.161594076 0.040110417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1973.50513275978 -1973.50524586091 -0.000113101133 -1973.50523920672 0.000006654192 -1973.50524676961 -0.000007562887 -1973.50524719633 -0.000000426723 -1973.50524725473 -0.000000058397 -1973.50524735149 -0.000000096761 -1973.50524735813 -0.000000006641 -1973.50524735902 -0.000000000895 -1973.50524735918 -0.000000000160 -1973.50524735928 -0.000000000095 -1973.50524735918 0.000000000096 -1973.50524736 12 1.966162690564e+03 -9.721602991312e+03 3.244358293759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.46326 1.13290 0.85885 0.98504 1.01823 0.97529 1.10014 1.17578 0.35875 0.44067 0.45131 1.13282 0.85898 0.97234 1.02317 0.99512 1.15873 1.11890 0.39056 0.48145 0.44055 1.13276 0.85882 0.99136 0.93009 1.16949 0.92114 1.19543 0.37465 0.22971 0.40171 1.13276 0.85884 0.99027 0.93008 1.21333 1.09830 0.97624 0.40174 0.32766 0.28677 1.15908 0.83119 0.80513 0.73004 1.07894 1.00458 1.01252 0.25965 0.13377 0.15162 1.15968 0.83045 0.89544 0.65137 0.99097 0.94751 0.96572 0.22330 0.11023 0.20683 1.17428 0.81419 0.73274 0.64955 0.82098 0.95095 0.88028 0.03980 0.22350 0.14522 1.17428 0.81419 0.73280 0.65210 0.93522 0.89205 0.82503 0.17554 0.13096 0.10481 1.17441 0.81409 0.76712 0.30743 0.86625 0.83151 0.87144 -0.06517 -0.04826 -0.01710 1.17445 0.81417 0.74932 0.61368 0.90102 0.87914 0.79747 0.09212 0.16416 0.11000 1.17444 0.81417 0.74937 0.61444 0.89543 0.76667 0.91613 0.12060 0.05943 0.18394 1.17426 0.81402 0.74356 0.58102 0.86841 0.89765 0.88281 0.17998 0.15097 0.21593 1.17434 0.81409 0.74971 0.54469 0.88866 0.88177 0.85507 0.18981 0.10744 0.17441 1.17441 0.81388 0.76797 0.37917 0.78947 0.92446 0.85277 0.02136 -0.13087 0.01902 1.17441 0.81410 0.75507 0.54042 0.86179 0.88921 0.85487 0.05523 0.07186 0.17189 1.17433 0.81411 0.75057 0.55998 0.87640 0.91385 0.83874 0.15852 0.17124 0.14802 1.17431 0.81415 0.73950 0.83208 1.01174 0.95776 0.72009 0.22264 0.19531 0.08549 1.17431 0.81415 0.73923 0.83115 0.96623 0.90763 0.81632 0.19801 0.18335 0.12382 0.51268 0.26212 0.50730 0.19556 0.51211 0.25284 0.50762 0.19744 0.50898 0.25409 0.50924 0.23049 0.50865 0.24990 0.50920 0.22686 0.50858 0.20860 0.51736 0.25036 0.51482 0.25221 0.50695 0.20645 0.48879 0.15464 0.50035 0.22130 0.49921 0.20961 0.48933 0.15647 0.50040 0.22126 0.49926 0.20954 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 S O O O O O O O O N N 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 1.065758 1.066899 -0.399424 -0.401084 -0.499458 -0.570883 -0.496970 -0.572624 -0.205175 -0.215962 -0.166520 0.018494 -0.431496 -0.436983 0.498289 -0.295527 -0.294615 -0.508610 -0.379985 0.388362 -0.188850 -0.405774 -0.753069 -0.754209 0.225197 0.297142 0.235051 0.294945 0.236929 0.260264 0.241448 0.263937 0.282813 0.232275 0.232971 0.286596 0.356571 0.278351 0.291184 0.354202 0.278338 0.291201 0.00000 2.03026924e+00 1.22023947e+00 9.12565928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1604 3.1015 2.3195 6.4521 -190.2985 -157.9215 -157.3196 -10.4069 -19.0025 -6.2511 -21.7853 10.5917 11.1936 -10.4069 -19.0025 -6.2511 -51.5237 -71.4051 30.9666 115.3357 18.9616 -28.6441 -2.8309 -98.1782 85.5282 -33.0236 -7169.7387 -8083.4617 -1232.6579 -2324.8903 -637.4050 -1894.8240 626.9007 -169.3878 589.2095 -2847.3038 -1221.7656 -1654.1592 -80.8027 -325.5890 -619.6119 0 -1973.5052474 5.066E-9 4.588E-5 -16.1968546,7.8746793,8.3221753,-7.73727,-14.127901,-4.6475629 C01 [X(C12H18N2O8S2)] 2.0302692 1.2202395 0.9125659 @ -0.000085790 0.000112927 -0.000036139 0.000129310 0.000090103 -0.000009004 0.000053074 -0.000029833 -0.000030441 -0.000017690 0.000012444 0.000053514 0.000067420 -0.000033192 0.000022059 0.000022382 -0.000069003 -0.000060773 -0.000037291 0.000008051 -0.000008944 0.000009986 0.000022394 0.000076531 -0.000018688 -0.000009233 -0.000033389 -0.000006189 0.000004152 -0.000044002 -0.000056635 -0.000143570 -0.000078851 0.000055950 0.000035626 0.000086975 0.000044987 0.000085249 0.000081901 -0.000023405 -0.000035266 0.000083526 -0.000067734 0.000089875 -0.000037109 -0.000070988 -0.000031180 0.000013006 -0.000005568 -0.000053401 -0.000070282 0.000071155 0.000115367 0.000003786 0.000014843 -0.000073509 0.000064684 -0.000107522 -0.000088567 -0.000057701 0.000007372 -0.000007368 0.000006800 0.000040146 0.000022978 -0.000017271 -0.000033101 -0.000045884 0.000088032 -0.000032526 -0.000055134 -0.000059754 0.000010471 -0.000010794 0.000017236 0.000016871 -0.000018169 -0.000002246 0.000005749 0.000012938 -0.000009731 0.000007652 0.000021920 -0.000038438 -0.000019176 0.000030624 0.000005696 0.000022167 -0.000000952 -0.000004023 0.000012348 0.000003004 0.000015286 -0.000012912 0.000022351 0.000019349 0.000021565 -0.000001410 -0.000028313 -0.000017028 0.000001970 -0.000045320 -0.000017671 -0.000010138 -0.000010080 -0.000025129 0.000008609 -0.000000277 -0.000016644 0.000034651 0.000039599 0.000028768 -0.000000898 0.000006949 0.000002994 -0.000004257 0.000003832 0.000012662 -0.000032164 -0.000013776 0.000009618 0.000008596 -0.000002183 0.000004197 0.000010094 0.000009286 364.2669999999998 AuxInfo=1/0/N:23,24,21,19,22,13,14,16,17,18,15,20,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(6,7)(8,9)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:42SSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9s10;s11;s11;s11;s3s13;s4s14;s15;s15;s12s18;s19;s20s21;s1;s2;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000265010 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H18N2O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2669999999998 0 1 AuxInfo=1/0/N:23,24,21,19,22,13,14,16,17,18,15,20,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(6,7)(8,9)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:42SSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9s10;s11;s11;s11;s3s13;s4s14;s15;s15;s12s18;s19;s20s21;s1;s2;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28691.inp" -scrdir="/scratch/" chk=000265010-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265010 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 32 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000078 0.080860 0.026576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2537.5767211028 292 672 292 100 100 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 0 364.2669999999998 AuxInfo=1/0/N:23,24,21,19,22,13,14,16,17,18,15,20,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(6,7)(8,9)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:42SSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9s10;s11;s11;s11;s3s13;s4s14;s15;s15;s12s18;s19;s20s21;s1;s2;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605796 0.000000 1.876124 4.762696 0.000000 4.754637 1.875081 4.405942 0.000000 1.615324 6.181046 2.840540 6.250830 0.000000 1.626504 3.719162 2.871161 3.847244 2.776378 0.000000 6.180765 1.614909 6.257497 2.841787 7.761279 5.307700 0.000000 3.716811 1.626951 3.857484 2.871873 5.304673 3.389452 2.776934 0.000000 10.552498 9.602647 8.854135 8.071068 11.515781 10.594130 9.923080 9.791209 0.000000 9.399638 7.794227 7.804683 6.466568 10.586526 9.366065 7.929726 7.998823 2.278067 0.000000 4.572966 4.580484 3.142822 3.147662 5.687760 4.521754 5.695335 4.534148 6.081966 5.054519 0.000000 9.414911 8.329155 7.750846 6.836626 10.459677 9.428724 8.663135 8.508468 1.290519 1.292908 4.941929 0.000000 3.600787 4.608829 2.500323 3.324361 4.545863 3.458320 5.983583 4.539400 7.333235 6.481956 1.473736 6.267646 0.000000 4.593398 3.602540 3.313410 2.500098 5.968986 4.521858 4.549985 3.464688 6.444276 4.930356 1.475122 5.190291 2.521209 0.000000 5.831754 5.828981 4.263952 4.255841 6.787342 5.846244 6.780897 5.855395 4.834697 4.183948 1.401210 3.797708 2.506686 2.505451 0.000000 2.815269 5.351879 1.486875 4.483057 3.420068 3.343649 6.841456 4.833847 8.139173 7.391753 2.533442 7.125248 1.542744 3.357310 3.414343 0.000000 5.340159 2.815133 4.476912 1.487957 6.831029 4.820867 3.422503 3.346700 6.792412 5.065314 2.535595 5.525304 3.362882 1.542321 3.402450 4.514527 0.000000 6.971446 6.257634 5.367683 4.717823 8.040022 6.964492 6.912913 6.360457 3.638935 2.755414 2.464373 2.477744 3.813404 2.912439 1.428542 4.731221 3.526435 0.000000 6.291805 6.988921 4.754240 5.376815 6.952035 6.379919 8.049803 6.995739 5.016700 5.001673 2.478446 4.268803 2.934716 3.825401 1.435460 3.566699 4.732309 2.443253 0.000000 8.217968 7.635190 6.554873 6.046099 9.169876 8.253565 8.221166 7.764081 2.384755 2.388587 3.739686 1.488130 4.952897 4.314957 2.452047 5.781862 4.868069 1.406478 2.780800 0.000000 7.671815 8.241898 6.086503 6.571697 8.261665 7.784603 9.187075 8.292795 4.182978 4.788250 3.765598 3.766537 4.339523 4.979646 2.480033 4.908569 5.795610 2.820699 1.408465 2.399952 0.000000 8.572047 8.562057 6.909788 6.895171 9.316572 8.659431 9.298667 8.666227 2.775077 3.654995 4.296666 2.494315 5.216595 5.215432 2.895460 5.907024 5.889539 2.481936 2.460705 1.410365 1.410364 0.000000 1.893785 4.490932 2.760354 5.215839 2.919116 2.910820 5.837652 3.108798 11.103710 9.687478 5.413802 9.910087 4.870759 4.938165 6.702976 4.161905 5.634710 7.593100 7.419843 8.898882 8.765821 9.466355 0.000000 4.497256 1.893635 5.228986 2.759798 5.844133 3.118943 2.917188 2.908273 10.818539 9.210384 5.421893 9.587773 4.955828 4.871674 6.701915 5.651380 4.162438 7.388439 7.615257 8.728725 8.923671 9.458495 4.807322 0.000000 4.362684 5.389286 3.428937 3.926607 5.072825 4.066741 6.715216 5.519143 7.273220 6.703254 2.116592 6.319732 1.105408 3.396682 2.636342 2.171877 4.036440 3.998214 2.599642 4.928975 3.916304 4.948877 5.826955 5.505152 0.000000 3.216055 3.717985 2.647964 2.559134 4.365163 2.647973 5.158284 3.823301 8.058065 6.995414 2.104972 6.932512 1.103291 2.616673 3.332359 2.165776 3.046288 4.480818 3.930912 5.715397 5.314031 6.110528 4.464812 3.871895 1.767850 0.000000 5.370261 4.361984 3.910291 3.428355 6.696629 5.500059 5.075156 4.069744 5.839562 4.211674 2.116586 4.581060 3.394148 1.105392 2.637636 4.026431 2.171126 2.585340 4.006709 3.901692 4.957271 4.951882 5.482282 5.826122 4.217477 3.670711 0.000000 3.697888 3.218451 2.545717 2.644928 5.138992 3.801756 4.371336 2.656146 7.438561 5.917684 2.105352 6.194572 2.614056 1.103082 3.336029 3.037523 2.165225 3.915086 4.501007 5.295410 5.747882 6.116007 3.852521 4.463396 3.669414 2.524001 1.768633 0.000000 2.789182 5.939786 2.136816 5.127955 2.927881 3.265368 7.494767 5.483840 8.967398 8.360087 3.470675 8.011974 2.203297 4.373000 4.259415 1.109303 5.387042 5.644988 4.138939 6.611057 5.420751 6.568404 4.452604 5.902890 2.418209 2.623806 5.109850 4.028842 0.000000 3.664892 6.174845 2.051096 5.236945 4.077077 4.407049 7.586783 5.560967 7.629048 7.068821 2.713937 6.697715 2.207702 3.633285 3.209554 1.104750 4.986324 4.460576 3.168123 5.349270 4.370126 5.363359 4.782406 6.660741 2.677327 3.087272 4.030947 3.444127 1.796742 0.000000 5.925912 2.787909 5.119012 2.137840 7.481820 5.471595 2.931330 3.265537 7.065698 5.094409 3.471263 5.788156 4.377306 2.201911 4.246451 5.384392 1.108941 4.096641 5.643017 5.380423 6.622579 6.547856 5.882594 4.452437 5.118516 4.038262 2.415288 2.624087 6.302883 5.804244 0.000000 6.166093 3.663218 5.232974 2.052962 7.579883 5.549854 4.075671 4.409416 6.139518 4.520087 2.717258 4.921740 3.640454 2.208562 3.193116 4.989237 1.104400 3.122475 4.453254 4.322584 5.354922 5.337747 6.646123 4.783090 4.043983 3.452506 2.678402 3.087223 5.810955 5.392150 1.794822 0.000000 7.077047 5.748470 5.550995 4.353748 8.298904 7.014690 6.206772 5.887136 3.908856 2.354210 2.758124 2.625354 4.212424 2.620678 2.218101 5.173838 2.979304 1.091442 3.459184 2.141447 3.909725 3.439180 7.467766 7.077544 4.586017 4.675914 2.088269 3.654398 6.163031 5.017430 3.302524 2.625332 0.000000 5.760955 7.070800 4.365998 5.535968 6.228233 5.883747 8.286879 7.019913 6.079788 6.077477 2.738608 5.361762 2.610178 4.195255 2.201449 2.995640 5.151388 3.445858 1.093601 3.873642 2.152747 3.432765 7.086658 7.467889 2.070208 3.639697 4.567846 4.665022 3.326984 2.651454 6.139037 4.991367 4.390654 0.000000 8.174327 9.120940 6.655342 7.447209 8.578615 8.324171 10.136129 9.155526 4.856960 5.768189 4.637822 4.658825 4.962580 5.942120 3.461266 5.370551 6.782075 3.915733 2.161584 3.400997 1.095194 2.170479 9.394263 9.664258 4.385287 5.959511 5.977168 6.636730 5.698706 4.784816 7.653371 6.344850 5.004917 2.453554 0.000000 9.634193 9.610328 7.956578 7.931395 10.329876 9.737708 10.288516 9.732274 2.445508 3.988405 5.387678 2.704618 6.287499 6.272893 3.986498 6.937058 6.900512 3.461217 3.462854 2.177927 2.202686 1.091415 10.527000 10.515343 5.965272 7.186371 5.945950 7.182186 7.557152 6.339910 7.509057 6.293770 4.316644 4.346664 2.542931 0.000000 2.423324 3.541736 2.924745 4.420344 3.786138 2.963940 4.806031 2.054271 10.579488 9.010410 5.002699 9.345794 4.677229 4.278180 6.328330 4.289026 4.801719 7.079439 7.223797 8.433581 8.564188 9.138151 1.101332 4.157821 5.699094 4.173453 4.809179 3.192254 4.773404 4.939644 4.927660 5.859486 6.821758 7.031329 9.293073 10.207375 0.000000 2.431617 4.952046 3.733791 5.901175 3.096124 3.216601 6.229746 3.665317 12.174328 10.731140 6.406548 10.972752 5.755667 5.933205 7.722882 5.052743 6.489857 8.638089 8.408133 9.956007 9.771448 10.510824 1.098981 4.976173 6.647166 5.244145 6.520592 4.856466 5.175954 5.732230 6.703294 7.501892 8.500060 8.015246 10.368277 11.576710 1.836469 0.000000 2.429753 5.311638 2.748861 5.885754 3.105711 3.772376 6.608823 3.833511 10.982904 9.648400 5.571493 9.831797 5.140819 5.145368 6.742660 4.204380 6.071080 7.599040 7.399297 8.834796 8.679634 9.362354 1.097685 5.817525 6.113300 4.958816 5.514044 4.073301 4.555598 4.586061 6.297330 7.073264 7.514773 7.082343 9.280777 10.388359 1.842816 1.829526 0.000000 3.548810 2.423495 4.435840 2.925134 4.812697 2.064855 3.784723 2.961049 10.740838 9.277351 5.012987 9.528695 4.298116 4.678928 6.333419 4.821286 4.290672 7.200647 7.110289 8.534539 8.466238 9.139757 4.157647 1.101117 4.834249 3.212486 5.698989 4.170933 4.950550 5.877694 4.773385 4.943055 7.031512 6.830136 9.132332 10.211806 3.704604 4.341245 5.166127 0.000000 4.963578 2.431301 5.917647 3.732925 6.241390 3.682929 3.092270 3.213636 11.795445 10.102486 6.415406 10.548493 5.952050 5.757140 7.722976 6.508633 5.052829 8.376482 8.662384 9.734728 9.982714 10.503696 4.981805 1.098982 6.544217 4.877127 6.646363 5.244541 6.725799 7.518538 5.175000 5.731668 8.004887 8.502948 10.729104 11.564130 4.347902 4.937877 6.039231 1.836397 0.000000 5.315408 2.430000 5.895895 2.748820 6.613350 3.839008 3.105243 3.770949 10.652067 9.101211 5.577480 9.459567 5.160370 5.141089 6.736276 6.085312 4.205353 7.363278 7.612960 8.636486 8.850719 9.346513 5.815786 1.097655 5.535302 4.088764 6.112786 4.956419 6.315943 7.085579 4.557288 4.586985 7.067992 7.508030 9.579717 10.368328 5.163980 6.032846 6.797282 1.842490 1.829109 0.000000 C12H18N2O8S2 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 0 364.2669999999998 AuxInfo=1/0/N:23,24,21,19,22,13,14,16,17,18,15,20,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(6,7)(8,9)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:42SSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9s10;s11;s11;s11;s3s13;s4s14;s15;s15;s12s18;s19;s20s21;s1;s2;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2913828 0.1058302 0.0844306 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= 17766 NPrTT= 88966 LenC2= 14428 LenP2D= 43289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.32D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1972.31051802234 -1972.65280888491 -0.342290862570 -1971.58571623303 1.067092651884 -1971.42890966416 0.156806568870 -1973.18336895890 -1.754459294738 -1972.31452568726 0.868843271634 -1973.23042082242 -0.915895135159 -1973.10806090211 0.122359920318 -1973.49997206034 -0.391911158239 -1973.49977980190 0.000192258440 -1973.50439749556 -0.004617693655 -1973.50508431015 -0.000686814589 -1973.50516500362 -0.000080693469 -1973.50519685280 -0.000031849182 -1973.50514037397 0.000056478826 -1973.50520323903 -0.000062865052 -1973.50520215918 0.000001079850 -1973.50520402195 -0.000001862779 -1973.50520413874 -0.000000116788 -1973.50520413980 -0.000000001056 -1973.50520414055 -0.000000000749 -1973.50520414075 -0.000000000204 -1973.50520414082 -0.000000000065 -1973.50520414083 -0.000000000012 -1973.50520414 24 1.966162914123e+03 -9.721603094123e+03 3.244358254756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 7.85D+02 1.19D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 8.03D+02 8.82D+00. 126 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 2.38D+00 1.35D-01. 126 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 2.20D-03 4.05D-03. 104 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 3.68D-07 4.76D-05. 20 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.36D-11 4.07D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.01D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.914 -3.728 233.885 -1.182 21.910 159.679 614.136 -16.409 560.279 -11.035 64.169 372.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6719.200S Mon Mar 5 18:55:14 2018 -88.33373 -88.33223 -18.82508 -18.82345 -18.80358 -18.80301 -18.80191 -18.80133 -18.79758 -18.79733 -14.20763 -14.04408 -9.97938 -9.97753 -9.97622 -9.97313 -9.97184 -9.97084 -9.95542 -9.95309 -9.93192 -9.93030 -9.92940 -9.92514 -7.92449 -7.92297 -5.94419 -5.94318 -5.94267 -5.94166 -5.94148 -5.93997 -1.10623 -1.01892 -1.01702 -0.95067 -0.94178 -0.93909 -0.91638 -0.91438 -0.89092 -0.80781 -0.75300 -0.74795 -0.73747 -0.71974 -0.70882 -0.66917 -0.64230 -0.62402 -0.62041 -0.59281 -0.58334 -0.55710 -0.52926 -0.51011 -0.49912 -0.48847 -0.47775 -0.47018 -0.46868 -0.46486 -0.46059 -0.45859 -0.45295 -0.44664 -0.44391 -0.43827 -0.42677 -0.42456 -0.42182 -0.41831 -0.41566 -0.40507 -0.39922 -0.39611 -0.39253 -0.36976 -0.36308 -0.35712 -0.35537 -0.35142 -0.34166 -0.32815 -0.29893 -0.28996 -0.28823 -0.28616 -0.28171 -0.28035 -0.27911 -0.27422 -0.27184 -0.26622 -0.26076 -0.25779 -0.25452 -0.25426 -0.23539 -0.18997 -0.14246 -0.14054 -0.13485 -0.08399 -0.08137 -0.05390 -0.03776 -0.02979 -0.02880 -0.01134 -0.00438 0.03871 0.04085 0.05827 0.06960 0.07098 0.08086 0.09186 0.09534 0.09617 0.09706 0.10318 0.10700 0.11149 0.11979 0.12057 0.13114 0.13680 0.14175 0.14683 0.15013 0.15321 0.15433 0.15663 0.17180 0.18338 0.19185 0.19301 0.20423 0.20864 0.21111 0.22176 0.22346 0.22536 0.23025 0.24277 0.24888 0.25247 0.25602 0.26334 0.26788 0.27417 0.28650 0.29856 0.30580 0.30872 0.31318 0.32319 0.32702 0.33535 0.33888 0.34826 0.35952 0.36376 0.36952 0.37986 0.38834 0.40240 0.40588 0.40947 0.42050 0.42904 0.43397 0.44170 0.45640 0.46615 0.47269 0.47988 0.49530 0.50616 0.51951 0.52942 0.53634 0.54173 0.54510 0.56980 0.57124 0.58097 0.60316 0.61232 0.61798 0.62492 0.63333 0.64102 0.65060 0.65263 0.66368 0.67028 0.67639 0.68582 0.69499 0.69561 0.71675 0.72569 0.73539 0.75078 0.77013 0.77772 0.77860 0.79516 0.80453 0.81620 0.83280 0.84680 0.84890 0.85053 0.86378 0.87210 0.88632 0.90291 0.91068 0.91754 0.94491 0.95673 0.96979 0.97315 0.98580 1.00338 1.00782 1.02520 1.03701 1.05265 1.05967 1.07442 1.07785 1.08125 1.08424 1.11165 1.12809 1.15447 1.17594 1.18231 1.22244 1.22549 1.27664 1.28967 1.30322 1.32936 1.35001 1.37250 1.38204 1.40004 1.44400 1.46591 1.52900 1.54071 1.55465 1.64729 1.65122 1.75589 5.00424 5.01320 5.02952 5.03804 5.09637 5.10522 7.17484 7.18831 22.25871 22.45579 22.46520 22.50587 22.50713 22.53741 22.56294 22.58387 22.62726 22.63284 22.69133 22.75848 31.34644 31.54306 41.36660 41.37288 41.37794 41.38051 41.45119 41.45850 41.46064 41.55745 191.38863 191.40381 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 S O O O O O O O O N N 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 1.065770 1.066943 -0.399466 -0.401047 -0.499477 -0.570921 -0.496977 -0.572665 -0.205187 -0.215972 -0.166396 0.018488 -0.431574 -0.436637 0.497959 -0.295411 -0.294910 -0.508647 -0.379777 0.388429 -0.188802 -0.405768 -0.753036 -0.754201 0.225173 0.297209 0.234970 0.294884 0.236879 0.260266 0.241496 0.263990 0.282799 0.232262 0.232942 0.286596 0.356584 0.278335 0.291162 0.354201 0.278332 0.291200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O O O O O N N C C C C C C C C C C C C 1.065770 1.066943 -0.399466 -0.401047 -0.499477 -0.570921 -0.496977 -0.572665 -0.205187 -0.215972 -0.166396 0.018488 0.090808 0.093217 0.497959 0.201735 0.210577 -0.225848 -0.147515 0.388429 0.044140 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196.4131 210.8128 214.4794 225.9346 233.4932 259.3186 271.2264 298.5643 307.3389 335.8240 339.2969 341.8117 362.4819 379.1214 394.6651 408.9341 430.4251 453.6443 468.3592 482.3649 491.8533 511.5636 526.2871 541.7366 555.5174 596.4032 599.6548 649.6644 674.7498 705.1889 711.7521 786.8394 792.2685 822.4813 833.5317 838.6216 840.8120 873.6000 903.1227 905.1475 915.0650 919.8396 921.5782 974.4331 978.4729 980.5960 990.3387 1006.6687 1012.4106 1034.2991 1050.6793 1057.3323 1064.5239 1079.3268 1091.5033 1094.1901 1182.6430 1188.6815 1210.4821 1214.9628 1218.7315 1254.2135 1277.0412 1303.0411 1325.3064 1327.0942 1336.1661 1338.1984 1360.6765 1367.5825 1371.5444 1383.4216 1398.2864 1412.5596 1416.2798 1432.6245 1436.0975 1436.2384 1437.8770 1452.3886 1478.1985 1486.9989 1507.0111 1568.8016 1627.3171 2979.8303 2984.1706 3007.6359 3010.1774 3012.7387 3016.3372 3063.1636 3066.5501 3080.0153 3083.1238 3143.8188 3156.1735 3157.6688 3169.3176 3188.0432 3189.1981 3189.4372 3199.0006 7.0972 5.5467 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