Gaussian 09 GINC-KIMIK2028 CBGUSER 000241377 EM64L-G09RevD.01 16-Jan-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 248.21299999999985 0 1 AuxInfo=1/0/N:11,18,7,8,15,16,9,10,13,14,5,17,6,12,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.1,16.1/rA:38SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2;s5;s5;s6s7;s6s8;s5;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3644.inp" -scrdir="/scratch/" chk=000241377.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241377 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 2 3 4 12 6 7 8 11 19 9 10 20 9 21 22 10 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 18 36 37 38 1.6823 1.4443 1.4443 1.7131 1.4528 1.5436 1.5434 1.5322 1.118 1.5348 1.5333 1.1134 1.5319 1.1067 1.1057 1.5313 1.106 1.1066 1.1079 1.1057 1.1099 1.1078 1.0955 1.0955 1.0952 1.4006 1.4006 1.3941 1.0965 1.3941 1.0965 1.4065 1.0885 1.4065 1.0885 1.4913 1.0992 1.0992 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 7 8 8 11 2 2 2 9 9 10 5 5 5 9 9 21 5 5 5 10 10 23 6 6 6 7 7 25 6 6 6 8 8 27 5 5 5 29 29 30 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 36 36 37 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 12 4 12 12 6 8 11 19 11 19 19 9 10 20 10 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 18 18 36 37 38 37 38 38 106.6842 105.7879 99.4876 119.5366 111.3851 111.6666 118.2621 110.3995 110.5665 108.3082 110.6086 108.3068 108.572 103.7388 108.7831 108.2823 112.2849 111.3207 111.998 111.332 109.9442 109.9047 109.9817 109.6685 105.8642 111.2168 109.945 110.0896 109.6493 110.0091 105.7885 110.2361 109.3278 109.8595 110.8785 110.8535 105.5797 110.1636 110.6956 109.6016 110.7134 110.6367 104.9174 111.319 111.8792 111.3983 107.304 107.3205 107.3765 120.0499 120.0718 119.8783 120.1906 120.0208 119.7871 120.1903 120.0178 119.7905 120.0901 119.8575 120.0525 120.0905 119.8565 120.053 119.5595 120.222 120.213 112.584 112.6014 110.6337 106.8765 106.8972 106.8983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 4 12 2 2 3 3 4 4 1 1 1 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 8 8 8 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 14 14 1 1 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 2 2 2 12 12 12 12 12 12 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 13 14 13 14 13 14 9 10 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 6 27 28 6 27 28 6 27 28 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 18 16 18 15 18 15 18 36 37 38 36 37 38 69.7444 -58.5399 -174.4049 89.6937 -90.2772 -158.0937 21.9354 -21.604 158.4251 161.4322 -78.8655 43.0749 56.3592 -65.7794 178.0743 179.0859 56.9473 -59.199 -62.0678 175.7936 59.6473 -56.5988 -178.2403 65.597 -179.3008 59.0576 -57.1051 61.8291 -59.8124 -175.9751 178.5378 -61.4096 58.7904 -58.8575 61.1951 -178.6049 59.8516 179.9042 -59.8958 173.3386 51.2104 -64.2129 56.0531 -66.0751 178.5016 -70.4242 167.4476 52.0243 -170.5482 66.6659 -48.5889 -56.313 -179.0988 65.6463 69.7981 -52.9878 -168.2426 -55.729 65.4791 -177.5907 66.3879 -172.404 -55.4739 -177.5813 -56.3731 60.557 56.2401 179.0155 -65.1041 178.0537 -59.1709 56.7096 -66.0024 56.7731 172.6535 -179.8439 0.5944 0.127 -179.4346 179.8364 -0.5943 -0.1346 179.4347 0.0892 -179.8579 179.6519 -0.2953 -0.0742 179.874 -179.6445 0.3037 -0.2963 -179.4483 179.6508 0.4987 0.2888 179.4409 -179.6593 -0.5072 -150.6504 -29.7382 89.8122 30.2031 151.1154 -89.3342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9987 LenP2D= 31302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.38D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00347 0.00470 0.00509 0.00611 0.00685 0.01043 0.01334 0.01558 0.01845 0.01874 0.01949 0.02020 0.02073 0.02088 0.02109 0.02122 0.02131 0.02149 0.03674 0.03742 0.03939 0.04480 0.04699 0.04787 0.04830 0.04897 0.05445 0.05517 0.05525 0.05617 0.06078 0.06278 0.07152 0.07315 0.07588 0.07858 0.08010 0.08224 0.08375 0.08764 0.09116 0.10967 0.12074 0.12621 0.13353 0.15269 0.15641 0.15840 0.15954 0.15976 0.15999 0.16000 0.16000 0.16003 0.16003 0.16015 0.16114 0.16180 0.17995 0.18283 0.19403 0.20295 0.21971 0.22317 0.23260 0.24221 0.24988 0.25103 0.25729 0.27008 0.27194 0.27985 0.28481 0.28735 0.29145 0.29339 0.30379 0.31858 0.32422 0.32625 0.32829 0.32899 0.32989 0.33021 0.33057 0.33061 0.33374 0.33485 0.33713 0.33770 0.33943 0.34069 0.34075 0.34202 0.34265 0.34851 0.34981 0.35241 0.38475 0.41247 0.41836 0.44918 0.44999 0.45837 0.47551 0.60115 0.97402 RFO step: Lambda=-2.63631045D-08. 1 2 0.00066988 0.00000037 0.00000034 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.53674 3.06437 3.07105 3.53820 2.81698 2.93023 2.92989 2.91656 2.10189 2.91280 2.90800 2.09954 2.92915 2.09864 2.09295 2.92617 2.09209 2.09894 2.09247 2.08849 2.09010 2.09327 2.09015 2.09269 2.09049 2.65232 2.65161 2.66754 2.06823 2.66843 2.06824 2.68519 2.07097 2.68402 2.07082 2.86730 2.08556 2.08568 2.09240 1.92800 1.87414 1.69299 2.09539 1.90639 1.92414 1.97760 1.91916 1.94369 1.87902 1.94703 1.87962 1.89271 1.82149 1.95554 1.89247 1.95430 1.91502 1.92184 1.95980 1.90008 1.92005 1.91203 1.90683 1.86249 1.95494 1.92112 1.90016 1.91255 1.91255 1.86005 1.91734 1.89661 1.91509 1.91960 1.93673 1.87767 1.92260 1.92454 1.89568 1.92765 1.92303 1.86942 1.94204 1.93303 1.94421 1.87939 1.88239 1.88007 2.06401 2.05972 2.15928 2.05122 2.10632 2.12552 2.05159 2.10449 2.12704 2.11591 2.08125 2.08603 2.11555 2.08103 2.08661 2.07283 2.10475 2.10533 1.94791 1.94797 1.93243 1.88779 1.87225 1.87207 1.54290 -0.77158 -2.75799 1.53331 -1.62721 -2.75011 0.37255 -0.41226 2.71039 2.84337 -1.32170 0.80298 0.96163 -1.15869 3.08930 3.12900 1.00868 -1.02651 -1.08151 3.08136 1.04617 -0.96057 -3.09299 1.15729 -3.12601 1.02476 -1.00814 1.08219 -1.05023 -3.08313 3.11652 -1.07681 1.01533 -1.01512 1.07473 -3.11630 1.05205 -3.14128 -1.04913 3.10758 1.00675 -1.04191 0.98864 -1.11219 3.12234 -1.15089 3.03147 0.98282 -3.03309 1.11808 -0.92545 -0.99330 -3.12532 1.11433 1.14234 -0.98968 -3.03321 -0.97488 1.11196 -3.09569 1.13858 -3.05776 -0.98223 -3.11007 -1.02323 1.05231 0.97875 3.10893 -1.11240 3.11605 -1.03696 1.02490 -1.13197 0.99821 3.06006 3.12206 -0.00314 0.00057 -3.12464 -3.12400 0.00440 -0.00246 3.12594 0.00182 -3.14111 3.12684 -0.01609 0.00202 -3.13913 -3.12620 0.01584 -0.00220 -3.11861 3.14073 0.02432 0.00022 3.11662 3.14136 -0.02542 -2.65001 -0.53527 1.54886 0.51724 2.63198 -1.56708 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00237 -0.00238 -0.00243 -0.00234 -0.00236 -0.00240 3.53666 3.06435 3.07108 3.53832 2.81697 2.93022 2.92987 2.91657 2.10190 2.91281 2.90799 2.09953 2.92917 2.09864 2.09295 2.92618 2.09209 2.09895 2.09247 2.08849 2.09011 2.09327 2.09015 2.09269 2.09049 2.65231 2.65159 2.66754 2.06823 2.66846 2.06823 2.68520 2.07097 2.68401 2.07082 2.86730 2.08555 2.08570 2.09240 1.92798 1.87411 1.69303 2.09544 1.90639 1.92408 1.97762 1.91917 1.94369 1.87900 1.94702 1.87963 1.89271 1.82158 1.95547 1.89246 1.95432 1.91496 1.92185 1.95979 1.90008 1.92004 1.91202 1.90685 1.86249 1.95493 1.92109 1.90020 1.91254 1.91256 1.86004 1.91732 1.89663 1.91510 1.91959 1.93675 1.87765 1.92266 1.92452 1.89562 1.92766 1.92303 1.86943 1.94204 1.93303 1.94421 1.87939 1.88239 1.88007 2.06398 2.05971 2.15933 2.05120 2.10631 2.12556 2.05156 2.10453 2.12702 2.11590 2.08127 2.08602 2.11554 2.08104 2.08661 2.07285 2.10469 2.10537 1.94794 1.94796 1.93245 1.88777 1.87227 1.87203 1.54290 -0.77161 -2.75797 1.53445 -1.62606 -2.74897 0.37370 -0.41109 2.71158 2.84282 -1.32220 0.80245 0.96168 -1.15862 3.08938 3.12905 1.00875 -1.02644 -1.08147 3.08141 1.04622 -0.96054 -3.09293 1.15737 -3.12597 1.02482 -1.00807 1.08222 -1.05017 -3.08306 3.11661 -1.07672 1.01544 -1.01501 1.07484 -3.11619 1.05217 -3.14116 -1.04900 3.10752 1.00671 -1.04195 0.98859 -1.11222 3.12231 -1.15092 3.03144 0.98279 -3.03309 1.11803 -0.92545 -0.99321 -3.12528 1.11442 1.14238 -0.98969 -3.03317 -0.97492 1.11193 -3.09573 1.13854 -3.05780 -0.98227 -3.11011 -1.02325 1.05227 0.97865 3.10886 -1.11246 3.11591 -1.03706 1.02480 -1.13212 0.99809 3.05996 3.12206 -0.00315 0.00055 -3.12466 -3.12401 0.00433 -0.00246 3.12588 0.00185 -3.14106 3.12687 -0.01605 0.00202 -3.13912 -3.12613 0.01590 -0.00223 -3.11861 3.14069 0.02430 0.00022 3.11660 3.14137 -0.02544 -2.65237 -0.53765 1.54644 0.51490 2.62962 -1.56948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.003116 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.414902e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 2 3 4 12 6 7 8 11 19 9 10 20 9 21 22 10 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 18 36 37 38 1.8716 1.6216 1.6251 1.8723 1.4907 1.5506 1.5504 1.5434 1.1123 1.5414 1.5388 1.111 1.55 1.1106 1.1075 1.5485 1.1071 1.1107 1.1073 1.1052 1.106 1.1077 1.1061 1.1074 1.1062 1.4035 1.4032 1.4116 1.0945 1.4121 1.0945 1.4209 1.0959 1.4203 1.0958 1.5173 1.1036 1.1037 1.1072 -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 2 2 2 3 3 4 1 7 7 7 8 8 11 2 2 2 9 9 10 5 5 5 9 9 21 5 5 5 10 10 23 6 6 6 7 7 25 6 6 6 8 8 27 5 5 5 29 29 30 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 36 36 37 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 12 4 12 12 6 8 11 19 11 19 19 9 10 20 10 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 18 18 36 37 38 37 38 38 110.4663 107.3805 97.0011 120.057 109.2279 110.2448 113.3081 109.9595 111.3653 107.6596 111.5564 107.6941 108.4444 104.3636 112.0442 108.4305 111.973 109.7225 110.1131 112.2881 108.8666 110.0109 109.5513 109.2532 106.7131 112.0097 110.0719 108.8714 109.5809 109.5809 106.5732 109.8554 108.6678 109.7268 109.985 110.9665 107.5824 110.1566 110.2678 108.6147 110.4459 110.1813 107.1101 111.2709 110.7544 111.3952 107.6809 107.8532 107.7201 118.2592 118.0134 123.7178 117.526 120.6835 121.7836 117.5472 120.5781 121.8702 121.2325 119.2468 119.5207 121.2119 119.2342 119.5539 118.7644 120.5932 120.6265 111.6068 111.6103 110.7199 108.1624 107.2719 107.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 4 12 2 2 3 3 4 4 1 1 1 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 8 8 8 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 14 14 1 1 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 15 16 16 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 2 2 2 12 12 12 12 12 12 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 6 6 6 13 14 13 14 13 14 9 10 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 6 25 26 6 25 26 6 25 26 6 27 28 6 27 28 6 27 28 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 18 16 18 15 18 15 18 36 37 38 36 37 88.4014 -44.2084 -158.0212 87.8524 -93.2324 -157.5698 21.3453 -23.621 155.2942 162.9132 -75.7278 46.0073 55.0971 -66.388 177.0039 179.2784 57.7933 -58.8148 -61.9659 176.549 59.9409 -55.0368 -177.2152 66.3081 -179.1072 58.7143 -57.7624 62.0047 -60.1737 -176.6504 178.5633 -61.6969 58.1743 -58.162 61.5777 -178.551 60.2783 -179.982 -60.1107 178.051 57.6825 -59.6968 56.6448 -63.7237 178.897 -65.941 173.6905 56.3112 -173.783 64.0613 -53.0243 -56.9121 -179.0678 63.8466 65.4514 -56.7043 -173.7899 -55.8567 63.7105 -177.3698 65.2357 -175.197 -56.2773 -178.1941 -58.6269 60.2928 56.0782 178.1286 -63.736 178.5365 -59.4132 58.7223 -64.8571 57.1933 175.3287 178.881 -0.1801 0.0325 -179.0286 -178.9921 0.2521 -0.1409 179.1032 0.1045 -179.9723 179.1546 -0.9221 0.1156 -179.8587 -179.1181 0.9076 -0.1262 -178.6834 179.9507 1.3935 0.0125 178.5691 179.9867 -1.4567 -151.8342 -30.6686 88.7433 29.6357 150.8013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 AuxInfo=1/0/N:11,18,7,8,15,16,9,10,13,14,5,17,6,12,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.1,16.1/rA:38SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2;s5;s5;s6s7;s6s8;s5;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.682289 0.000000 1.444268 2.512192 0.000000 1.444330 2.497671 2.495739 0.000000 5.545022 4.212339 5.600432 5.922677 0.000000 2.693578 1.452826 3.175068 3.057431 2.948893 0.000000 5.183427 3.727423 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12.576129 4.836855 4.110939 4.615757 2.719623 3.427059 2.180344 1.103696 11.167319 8.507751 10.317754 10.503146 11.713709 11.079089 8.639375 8.022282 9.554690 9.528465 13.325381 12.736982 12.904252 4.834563 5.578487 2.516068 3.750203 1.787602 0.000000 6.639191 7.405272 7.236960 7.255377 11.694102 8.810395 10.859476 11.215034 9.361943 9.775333 13.163088 4.806209 4.341022 4.345977 3.072734 3.080194 2.171873 1.107249 11.726931 8.907759 11.025189 11.364996 11.943490 11.388463 9.351327 8.869011 9.603937 9.773636 13.818642 13.311788 13.616764 5.183481 5.192035 3.177760 3.191730 1.780347 1.780281 0.000000 0.9436930 0.1511595 0.1429425 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9828 LenP2D= 30608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.62D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1167.23244271829 -1167.27748517915 -0.045042460858 -1167.72402396015 -0.446538780997 -1167.71518329697 0.008840663178 -1167.88243618469 -0.167252887725 -1167.90945740914 -0.027021224450 -1167.91157755980 -0.002120150653 -1167.91200578773 -0.000428227936 -1167.91201983968 -0.000014051949 -1167.91202344547 -0.000003605790 -1167.91229835980 -0.000274914332 -1167.91229877377 -0.000000413967 -1167.91229864355 0.000000130224 -1167.91229883191 -0.000000188364 -1167.91229883608 -0.000000004174 -1167.91229883744 -0.000000001352 -1167.91229883754 -0.000000000101 -1167.91229883755 -0.000000000017 -1167.91229883757 -0.000000000017 -1167.91229884 19 1.164882756716e+03 -5.759912978735e+03 1.917229731613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08923010e+00 1.43464904e+00 -5.40166484e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025289322 0.094712939 -0.032121025 -0.004239160 0.055728317 -0.016476860 -0.031117164 -0.138690687 -0.124919253 -0.016319812 -0.039076468 0.185307919 -0.005089301 -0.000488462 0.000774790 -0.008385066 0.001373448 -0.002441874 -0.002225580 0.004206338 -0.001723443 -0.001999794 -0.000614367 -0.005045063 0.003303996 0.003481350 0.005362410 -0.000837566 -0.011827342 -0.001745599 -0.001381464 0.002026437 -0.003713810 0.056004050 0.027129686 -0.011846804 -0.009511528 0.000274970 0.016424871 -0.011306629 -0.008988494 -0.012421268 0.000973080 -0.000297005 0.000006484 0.001006728 -0.000171165 0.000157723 0.004208357 0.004113085 -0.001609484 0.012319141 0.006161477 -0.002705559 0.000039247 -0.001844869 0.003540070 -0.003920583 0.000827391 -0.001843405 -0.000911809 -0.002698065 0.000961977 -0.000519003 0.001402878 -0.000577452 -0.000653893 -0.000145731 -0.001173980 -0.001009788 0.000824064 0.002944175 -0.001018997 -0.003208525 -0.001512949 0.000696706 -0.001461567 0.001330650 -0.001161506 0.002981810 0.002248022 -0.000409420 0.003982064 0.001763277 -0.003003699 -0.003762996 -0.005441220 -0.000368071 -0.003512159 0.006790888 -0.002627613 0.007111761 0.000108580 -0.001217699 -0.001064445 -0.000865284 -0.001033779 -0.000371251 0.001452949 0.002149158 0.002399641 0.002926899 0.001727057 0.000200166 -0.003986993 -0.000545624 -0.000344320 -0.003557525 -0.000161381 0.001757879 0.003158805 0.003259087 -0.002127783 0.000468362 0.185307919 0.028360474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1167.99088945340 -1167.99098679290 -0.000097339494 -1167.99097743007 0.000009362823 -1167.99098724470 -0.000009814625 -1167.99104405213 -0.000056807433 -1167.99104417511 -0.000000122982 -1167.99104397985 0.000000195264 -1167.99104435189 -0.000000372042 -1167.99104442905 -0.000000077162 -1167.99104443008 -0.000000001030 -1167.99104443013 -0.000000000052 -1167.99104443027 -0.000000000132 -1167.99104443030 -0.000000000033 -1167.99104443 13 1.163009726688e+03 -5.651599022486e+03 1.864615943757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.303953 -18.792330 -18.773924 -18.772687 -9.965077 -9.949277 -9.945081 -9.940096 -9.939485 -9.931527 -9.931238 -9.910917 -9.898262 -9.895964 -9.893161 -9.888705 -9.886534 -9.879596 -7.894661 -5.914401 -5.913070 -5.911846 -0.987701 -0.907672 -0.886723 -0.812919 -0.754242 -0.737949 -0.705934 -0.688464 -0.669631 -0.664109 -0.617407 -0.591864 -0.579518 -0.552321 -0.542740 -0.519186 -0.497055 -0.488602 -0.457186 -0.446906 -0.434142 -0.423691 -0.410446 -0.404610 -0.400610 -0.393450 -0.391114 -0.390187 -0.376675 -0.362901 -0.360465 -0.348159 -0.343102 -0.340402 -0.333802 -0.327028 -0.325914 -0.315098 -0.299964 -0.297816 -0.278065 -0.270629 -0.266851 -0.258721 -0.255777 -0.251198 -0.248870 -0.246686 -0.242127 -0.226382 -0.111178 -0.079166 -0.064839 -0.027693 0.002542 0.017739 0.069232 0.072672 0.080188 0.091206 0.096460 0.105409 0.110843 0.120327 0.121328 0.133663 0.135140 0.140624 0.142068 0.143149 0.144931 0.150032 0.162441 0.164260 0.171142 0.174111 0.178353 0.183829 0.185730 0.196901 0.198789 0.201957 0.207518 0.212612 0.222590 0.230570 0.234454 0.244645 0.248483 0.260038 0.266507 0.272110 0.277027 0.289136 0.296917 0.308229 0.314170 0.316811 0.323953 0.330779 0.332093 0.339407 0.346375 0.351008 0.355869 0.358663 0.367098 0.371176 0.377694 0.382149 0.390535 0.395773 0.404995 0.408085 0.411755 0.415652 0.439588 0.455982 0.463756 0.473922 0.479342 0.484624 0.494864 0.500852 0.504686 0.516490 0.527314 0.550085 0.590128 0.600216 0.607038 0.609541 0.643743 0.667285 0.685494 0.706102 0.710364 0.717181 0.726798 0.759127 0.759783 0.788592 0.796352 0.811098 0.836449 0.843348 0.860862 0.872467 0.877853 0.926881 0.938870 0.952477 0.963574 0.972807 0.976377 0.984772 0.989224 1.018796 1.022850 1.035771 1.059603 1.066807 1.068880 1.074214 1.076831 1.112950 1.138218 1.155330 1.171738 1.178510 1.187389 1.198871 1.204956 1.223464 1.243667 1.254004 1.319068 1.333295 1.408940 1.419420 1.428731 1.467196 1.499344 1.748985 5.056553 5.120429 5.189192 7.359810 22.269583 22.449889 22.503056 22.547512 22.565268 22.590569 22.607322 22.632397 22.646317 22.658669 22.672833 22.682092 22.696432 22.754708 41.417793 41.428504 41.529076 191.599466 121.098243 29.117844 29.118734 29.118491 15.953180 15.959578 15.956807 15.954581 15.954650 15.954966 15.955061 15.955949 15.959557 15.956989 15.957932 15.957897 15.956667 15.956948 18.407674 17.470108 17.475941 17.476766 2.567871 2.646240 2.866865 1.533836 1.398795 1.667640 1.624164 1.637000 1.402908 1.785374 1.951869 1.776779 1.464918 1.390371 1.576014 1.520479 1.112034 1.555170 1.965475 1.391570 1.549184 1.094929 1.452625 1.194830 2.399266 0.929476 1.018526 1.106828 1.313398 1.308937 1.187846 1.220280 1.213059 1.409706 1.157493 1.348346 1.599851 1.365424 1.139906 1.341079 1.412675 1.277601 1.563491 2.147805 1.383418 1.630168 2.032313 1.795131 2.133639 2.267698 3.289392 2.115628 1.391996 2.667134 2.774256 2.960250 1.598643 1.735715 1.131556 1.051721 1.218572 0.963462 1.128850 1.131342 1.196029 1.483767 1.462475 1.259143 1.136839 1.289005 1.097152 1.181832 1.333206 1.111870 1.321582 1.382056 1.302521 0.911503 1.093340 1.035932 1.386585 1.281906 1.304785 1.257653 1.069204 1.410467 1.471533 1.187842 1.117693 1.329841 1.382515 1.460155 1.384454 1.434115 1.619978 1.601715 1.694236 1.939563 1.698462 1.455362 1.632182 1.762476 1.662616 1.834356 1.655339 1.840057 1.687550 1.583236 1.625923 1.990132 2.189096 1.845258 1.826161 1.554960 1.695392 1.714576 2.358614 2.230648 2.385632 1.919275 2.180563 2.536001 2.411603 1.967073 2.162761 2.278038 2.244351 2.246734 2.705001 3.497131 2.482913 2.346404 1.969408 2.289650 2.387795 2.508285 2.187846 2.100005 2.281476 2.382670 2.292840 2.584829 2.570278 2.630208 2.637803 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36 H 1S 2S 37 H 1S 2S 38 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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-0.000005726 -0.000004198 -0.000003739 0.000024689 0.000020313 0.000002828 0.000002447 -0.000004325 -0.000003374 0.000004270 -0.000005524 -0.000006120 0.000000116 0.000002705 0.000007332 -0.000013572 -0.000005244 -0.000010542 -0.000001816 0.000001644 -0.000000701 -0.000086134 -0.000049762 0.000005299 0.000039439 0.000010952 0.000005010 0.000018904 0.000023972 -0.000009227 -0.000013499 -0.000018394 0.000012139 -0.000016611 0.000008168 0.000002803 0.000012720 0.000004367 -0.000011392 0.000001380 0.000003999 -0.000002777 0.000001083 0.000002162 -0.000001965 -0.000002794 -0.000003129 0.000003138 -0.000000416 -0.000002375 0.000003266 -0.000000456 -0.000001886 -0.000001077 0.000004019 0.000001380 -0.000000219 -0.000001019 -0.000003758 0.000004206 -0.000001623 0.000003971 -0.000002321 -0.000002180 -0.000003282 0.000000441 0.000003225 0.000000939 0.000007300 0.000001325 0.000002211 -0.000001834 0.000001052 -0.000004540 -0.000002541 0.000000799 -0.000003184 0.000004647 -0.000000136 -0.000000028 -0.000001390 -0.000004831 -0.000001002 -0.000000696 0.000000534 -0.000000985 0.000001763 0.000001801 0.000002713 0.000002653 0.000000434 0.000002395 -0.000002268 0.000002773 -0.000009217 -0.000002210 -0.000005036 0.000010316 -0.000003402 0.000000220 0.000004595 0.000013705 248.21299999999985 AuxInfo=1/0/N:11,18,7,8,15,16,9,10,13,14,5,17,6,12,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.1,16.1/rA:38SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2;s5;s5;s6s7;s6s8;s5;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000241377 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:11,18,7,8,15,16,9,10,13,14,5,17,6,12,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.1,16.1/rA:38SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2;s5;s5;s6s7;s6s8;s5;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15536.inp" -scrdir="/scratch/" chk=000241377-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241377 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000076 0.067373 0.027839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.457751e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.9822758532 228 524 228 72 72 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 38 38 38 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 0 248.21299999999985 AuxInfo=1/0/N:11,18,7,8,15,16,9,10,13,14,5,17,6,12,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.1,16.1/rA:38SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2;s5;s5;s6s7;s6s8;s5;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.871562 0.000000 1.621593 2.873091 0.000000 1.625128 2.821505 2.812551 0.000000 5.697904 4.327423 6.097910 5.870360 0.000000 2.816500 1.490682 3.638324 3.149529 2.984937 0.000000 5.326049 3.789619 6.116294 5.387773 1.550612 2.530115 0.000000 4.810920 3.865548 4.985762 4.925799 1.550430 2.531402 2.539596 0.000000 4.113566 2.395416 5.023431 4.455762 2.574907 1.541388 1.550040 2.984239 0.000000 3.416029 2.512393 3.551288 3.881426 2.569246 1.538850 2.977079 1.548463 2.553227 0.000000 7.095367 5.816258 7.474317 7.070770 1.543379 4.408161 2.555416 2.558171 3.942024 3.939608 0.000000 1.872335 2.804037 2.852187 2.872714 7.104811 4.156957 6.484790 6.454932 5.058655 5.020398 8.562957 0.000000 2.822056 3.528748 4.099079 3.162935 7.673466 4.725895 6.811809 7.157158 5.427383 5.857815 9.062440 1.403545 0.000000 2.818231 3.586029 3.121284 4.106374 7.837184 5.035920 7.348846 7.193204 5.869304 5.672311 9.349237 1.403174 2.474933 0.000000 4.131905 4.722058 5.228675 4.551957 8.896371 5.998202 7.965433 8.472587 6.532626 7.146182 10.304513 2.407036 1.411598 2.836088 0.000000 4.129890 4.764097 4.513523 5.244438 9.035670 6.242116 8.423095 8.502473 6.898971 6.996599 10.554036 2.407393 2.836600 1.412071 2.445146 0.000000 4.669364 5.254275 5.417470 5.445710 9.530587 6.672298 8.716174 9.090557 7.208030 7.659547 11.007131 2.797183 2.468146 2.467769 1.420941 1.420324 0.000000 6.186253 6.706323 6.882082 6.911275 10.932293 8.122485 10.058594 10.562378 8.545712 9.137202 12.406806 4.314286 3.856307 3.856394 2.552619 2.552511 1.517312 0.000000 5.952959 4.454052 6.205840 6.402605 1.112272 3.352922 2.165171 2.165469 2.807413 2.801902 2.169198 7.241504 7.921625 7.796252 9.069103 8.960349 9.556408 10.920123 0.000000 2.866671 2.122202 3.894740 2.585612 3.405379 1.111028 2.818382 2.822377 2.183139 2.185930 4.605904 4.286885 4.633356 5.382457 5.977271 6.568030 6.839979 8.296689 4.049273 0.000000 5.437061 4.145513 6.355850 5.161628 2.179777 2.811587 1.110554 2.819552 2.188171 3.394165 2.769649 6.654626 6.830587 7.676315 8.030871 8.752483 8.928400 10.281381 3.082350 2.644280 0.000000 6.235078 4.573296 7.070821 6.350140 2.192353 3.488970 1.107543 3.504533 2.182072 3.981037 2.794517 7.215511 7.459144 8.030493 8.507156 9.005394 9.237959 10.500551 2.498161 3.823286 1.779724 0.000000 5.471074 4.682247 5.337998 5.670233 2.192636 3.491247 3.504725 1.107086 3.989540 2.184587 2.797983 7.170515 7.994872 7.786807 9.310068 9.134052 9.838360 11.318167 2.500776 3.827842 3.830516 4.353560 0.000000 4.910304 4.216628 5.226460 4.654869 2.179797 2.811519 2.818956 1.110713 3.399029 2.187286 2.773055 6.622991 7.187495 7.520000 8.552895 8.830789 9.307707 10.793318 3.082765 2.647228 2.643999 3.831055 1.777869 0.000000 4.437210 2.588256 5.144503 5.116708 2.855172 2.166692 2.191325 3.388612 1.107286 2.814305 4.276212 5.209002 5.725790 5.776252 6.713881 6.755371 7.191130 8.476652 2.635126 3.087316 3.104683 2.510823 4.215757 4.073058 0.000000 4.259665 2.620931 5.437985 4.467929 3.535661 2.178828 2.202271 3.984158 1.105180 3.505515 4.751618 4.881777 4.975870 5.790479 5.980179 6.664425 6.764717 8.027106 3.822414 2.492034 2.515992 2.535381 5.032949 4.219035 1.785171 0.000000 3.046727 2.808772 2.857074 3.451144 3.528124 2.184160 3.981049 2.194900 3.511298 1.106033 4.746885 4.822470 5.754849 5.452800 7.081075 6.841045 7.567962 9.073443 3.812824 2.507011 4.219926 5.028331 2.525642 2.513265 3.817905 4.342185 0.000000 3.778952 2.697810 3.672719 4.609870 2.851836 2.164095 3.382671 2.192772 2.814117 1.107710 4.276071 5.168572 6.143847 5.568028 7.325441 6.855230 7.653054 9.085729 2.631025 3.088890 4.069361 4.206847 2.518019 3.106134 2.621481 3.814119 1.780798 0.000000 7.587289 6.415844 7.746340 7.631252 2.200901 5.045105 3.524386 2.809850 4.767267 4.259084 1.106060 9.143712 9.763314 9.845582 11.029633 11.101157 11.661629 13.085450 2.524161 5.301159 3.795280 3.807158 2.594696 3.114137 4.979745 5.675290 4.938002 4.484305 0.000000 7.180022 6.064410 7.662405 6.902048 2.195376 4.587259 2.827217 2.829756 4.261615 4.259817 1.107404 8.699158 9.089382 9.612907 10.370140 10.826071 11.188211 12.602255 3.099120 4.513967 2.583999 3.173469 3.175228 2.587625 4.833112 4.938837 4.936583 4.833480 1.787100 0.000000 7.825786 6.383863 8.297051 7.848129 2.202602 5.044956 2.808351 3.527463 4.260457 4.763969 1.106238 9.158356 9.587615 9.925827 10.759984 11.058037 11.458218 12.802456 2.525020 5.300118 3.111852 2.591803 3.811142 3.799062 4.482797 4.944747 5.670456 4.978114 1.788118 1.787690 0.000000 2.935180 3.564298 4.416788 2.721116 7.363532 4.482112 6.413491 6.867223 5.166244 5.723317 8.656328 2.176131 1.094464 3.457994 2.194980 3.930781 3.467999 4.745872 7.753249 4.156260 6.269152 7.075503 7.771339 6.749636 5.662746 4.633044 5.646891 6.186541 9.412134 8.565043 9.183933 0.000000 2.926938 3.661178 2.664239 4.408901 7.658226 5.038201 7.379637 6.930910 5.952616 5.382927 9.174266 2.174681 3.457313 1.094465 3.930239 2.196314 3.468177 4.746991 7.524527 5.516448 7.798725 8.097751 7.388840 7.356416 5.749923 6.070113 5.091194 5.138570 9.559315 9.514063 9.792567 4.346590 0.000000 4.991075 5.500710 6.200634 5.149833 9.503244 6.662985 8.450703 9.156675 7.083092 7.917213 10.851569 3.403145 2.169161 3.931997 1.095909 3.439066 2.180525 2.755922 9.739704 6.530859 8.424006 8.929548 10.052659 9.158700 7.342905 6.398558 7.895577 8.168984 11.641420 10.849201 11.259007 2.523675 5.026121 0.000000 4.987534 5.563866 5.104748 6.210760 9.732975 7.049050 9.204721 9.204810 7.674670 7.675118 11.268700 3.403199 3.932430 2.169383 3.439318 1.095831 2.180267 2.756577 9.557979 7.470832 9.616259 9.758317 9.760452 9.615158 7.409117 7.503704 7.509183 7.407095 11.760564 11.612890 11.760007 5.026589 2.525314 4.346207 0.000000 6.681056 7.064325 7.223399 7.596652 11.229966 8.520338 10.414912 10.907625 8.876202 9.453116 12.732256 4.837001 4.617977 4.108894 3.430420 2.715626 2.180251 1.103631 11.109625 8.823296 10.743774 10.810418 11.615271 11.240100 8.670884 8.414503 9.427516 9.273497 13.374064 13.016300 13.094072 5.580867 4.832515 3.754953 2.509020 0.000000 6.682065 7.039516 7.569085 7.264411 11.142560 8.387079 10.141574 10.886882 8.664378 9.531231 12.576129 4.836855 4.110939 4.615757 2.719623 3.427059 2.180344 1.103695 11.167318 8.507751 10.317754 10.503145 11.713708 11.079088 8.639374 8.022282 9.554689 9.528465 13.325380 12.736982 12.904253 4.834563 5.578488 2.516067 3.750203 1.787602 0.000000 6.639191 7.405272 7.236959 7.255377 11.694103 8.810395 10.859476 11.215035 9.361943 9.775333 13.163088 4.806209 4.341022 4.345977 3.072735 3.080195 2.171873 1.107249 11.726930 8.907759 11.025189 11.364996 11.943489 11.388463 9.351327 8.869011 9.603937 9.773636 13.818641 13.311788 13.616765 5.183481 5.192036 3.177761 3.191729 1.780347 1.780282 0.000000 C14H20O3S 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 0 248.21299999999985 AuxInfo=1/0/N:11,18,7,8,15,16,9,10,13,14,5,17,6,12,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:5.3,6.3,9.3,10.3,12.3,14.3,15.1,16.1/rA:38SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2;s5;s5;s6s7;s6s8;s5;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9436929 0.1511595 0.1429425 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= 11628 NPrTT= 57728 LenC2= 9828 LenP2D= 30608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.62D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 215 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1167.27028636966 -1166.99548953673 0.274796832934 -1167.21175555739 -0.216266020664 -1166.84574952871 0.366006028677 -1167.94665965062 -1.100910121905 -1167.83624830420 0.110411346415 -1167.96775493662 -0.131506632420 -1167.98954153190 -0.021786595277 -1167.99060270707 -0.001061175170 -1167.99073316748 -0.000130460407 -1167.99073916677 -0.000005999293 -1167.99102287948 -0.000283712716 -1167.99101799905 0.000004880430 -1167.99102374011 -0.000005741052 -1167.99102354806 0.000000192049 -1167.99102384628 -0.000000298219 -1167.99102386101 -0.000000014735 -1167.99102386511 -0.000000004099 -1167.99102386538 -0.000000000273 -1167.99102386540 -0.000000000022 -1167.99102386539 0.000000000013 -1167.99102387 21 1.163009864050e+03 -5.651598855631e+03 1.864615691863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790336. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.61D+02 7.58D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.63D+02 3.21D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.03D-01 1.89D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.57D-04 1.93D-03. 64 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.72D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.88D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.30D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 531 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.331 13.377 156.133 9.716 -13.085 153.130 372.475 21.198 327.180 26.274 -44.074 364.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2574.700S 2018-01-16T07:09:04.000+01:00 -88.30396 -18.79234 -18.77392 -18.77270 -9.96509 -9.94927 -9.94509 -9.94010 -9.93949 -9.93153 -9.93125 -9.91092 -9.89825 -9.89596 -9.89315 -9.88870 -9.88653 -9.87959 -7.89467 -5.91441 -5.91307 -5.91185 -0.98770 -0.90768 -0.88673 -0.81294 -0.75424 -0.73795 -0.70593 -0.68847 -0.66963 -0.66411 -0.61740 -0.59187 -0.57952 -0.55232 -0.54274 -0.51919 -0.49705 -0.48862 -0.45719 -0.44691 -0.43415 -0.42369 -0.41044 -0.40461 -0.40061 -0.39345 -0.39111 -0.39018 -0.37668 -0.36290 -0.36046 -0.34816 -0.34311 -0.34040 -0.33380 -0.32703 -0.32592 -0.31510 -0.29996 -0.29782 -0.27807 -0.27063 -0.26685 -0.25873 -0.25578 -0.25120 -0.24887 -0.24668 -0.24213 -0.22639 -0.11118 -0.07917 -0.06484 -0.02770 0.00253 0.01773 0.06924 0.07267 0.08018 0.09121 0.09645 0.10542 0.11086 0.12033 0.12133 0.13367 0.13514 0.14062 0.14207 0.14316 0.14493 0.15003 0.16244 0.16426 0.17115 0.17411 0.17835 0.18383 0.18574 0.19690 0.19880 0.20196 0.20752 0.21262 0.22259 0.23056 0.23446 0.24465 0.24848 0.26003 0.26650 0.27208 0.27703 0.28915 0.29691 0.30823 0.31418 0.31682 0.32396 0.33077 0.33210 0.33940 0.34637 0.35100 0.35587 0.35867 0.36710 0.37119 0.37758 0.38216 0.39053 0.39577 0.40501 0.40808 0.41172 0.41560 0.43961 0.45598 0.46377 0.47393 0.47935 0.48464 0.49485 0.50086 0.50472 0.51649 0.52731 0.55009 0.59011 0.60021 0.60702 0.60953 0.64377 0.66731 0.68549 0.70609 0.71038 0.71721 0.72681 0.75913 0.75981 0.78859 0.79634 0.81107 0.83648 0.84336 0.86089 0.87244 0.87784 0.92688 0.93888 0.95248 0.96358 0.97282 0.97638 0.98475 0.98920 1.01882 1.02287 1.03578 1.05961 1.06682 1.06888 1.07422 1.07683 1.11295 1.13822 1.15533 1.17173 1.17851 1.18740 1.19888 1.20495 1.22346 1.24369 1.25401 1.31905 1.33330 1.40894 1.41941 1.42873 1.46719 1.49935 1.74897 5.05656 5.12042 5.18920 7.35981 22.26958 22.44990 22.50305 22.54751 22.56528 22.59056 22.60733 22.63239 22.64633 22.65868 22.67283 22.68210 22.69644 22.75470 41.41779 41.42850 41.52907 191.59946 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 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.966086 -0.420290 -0.505175 -0.521730 0.007884 0.016962 -0.424207 -0.425949 -0.445781 -0.431860 -0.740083 -0.028267 -0.239669 -0.242126 -0.359305 -0.361012 0.452332 -0.798165 0.194832 0.238533 0.194876 0.204917 0.205151 0.194672 0.212097 0.216435 0.233675 0.206733 0.215719 0.208525 0.213003 0.279997 0.285005 0.244571 0.245200 0.231023 0.230755 0.244636 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 S O O O C C C C C C C C C C C C C C 0.966086 -0.420290 -0.505175 -0.521730 0.202716 0.255495 -0.024414 -0.026125 -0.017249 0.008548 -0.102837 -0.028267 0.040328 0.042879 -0.114733 -0.115812 0.452332 -0.091750 0.00000 -9.85072905e-01 -1.57603716e+00 -4.28457347e-01 2.68331034e+02 1.33770995e+01 1.56132742e+02 9.71614326e+00 -1.30851151e+01 1.53130191e+02 -14.5232 -9.1894 -0.0012 0.0008 0.0022 6.5109 10.4500 20.2865 27.8445 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 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 -6.8664 17.1503 27.8274 31.9987 47.2574 77.9798 119.2887 130.2255 138.0553 193.7328 200.7787 219.2353 223.5167 227.3128 268.2433 291.8075 298.2453 322.4036 371.5324 380.1387 385.2686 407.2411 410.8140 434.6986 461.5700 476.9015 498.3717 538.3281 584.7392 604.7673 621.8971 704.5397 761.0487 778.9484 783.8007 822.8765 827.3928 838.9905 848.3231 884.4151 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