Gaussian 09 GINC-KIMIK2097 CBGUSER 000145735 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2119999999999 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6973.inp" -scrdir="/scratch/" chk=000145735.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145735 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 32 32 16 16 16 16 16 16 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 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 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 (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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 3 5 6 15 4 7 8 16 13 14 10 11 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 1.633 1.4489 1.4488 1.7746 1.633 1.4488 1.4488 1.7746 1.4208 1.4209 1.5296 1.5271 1.0968 1.0968 1.5271 1.0968 1.0968 1.5222 1.0972 1.0972 1.5222 1.0971 1.0973 1.0956 1.0956 1.0957 1.0956 1.0917 1.092 1.0916 1.092 1.0916 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 10 10 10 14 14 23 3 3 3 11 11 25 4 4 4 12 12 27 1 1 1 29 29 30 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 15 6 15 15 7 8 16 8 16 16 13 14 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.4038 109.4176 96.7017 122.0171 108.1512 108.1605 109.4026 109.4181 96.7014 122.0162 108.1546 108.1591 118.6906 118.6912 111.3435 109.4637 109.6569 109.6464 109.4905 107.1453 111.3484 109.6541 109.4656 109.4898 109.6499 107.138 111.6613 110.2987 110.2387 109.3985 109.2124 105.8586 111.6535 110.2968 110.235 109.4025 109.2224 105.8587 108.8592 109.1905 109.2708 110.3792 110.3592 108.7604 108.8539 109.1928 109.2716 110.3813 110.3631 108.7565 108.9117 108.121 108.9231 109.9843 110.8555 109.9859 108.1171 108.9147 108.9129 109.992 109.9887 110.8557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 15 3 3 3 5 5 5 6 6 6 7 8 16 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 15 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 13 13 13 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 29 30 31 29 30 31 29 30 31 14 14 14 32 33 34 32 33 34 32 33 34 11 25 26 12 27 28 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 68.0419 -68.0258 -179.9989 60.5171 -179.9953 -60.4992 173.5058 -67.0066 52.4895 -52.489 66.9986 -173.5053 68.0414 -68.0246 -179.9961 -179.9929 -60.4965 60.5156 -67.0047 52.4917 173.5038 67.0009 -173.5027 -52.4906 179.9989 -59.4353 59.4091 179.995 -59.4385 59.4031 -178.6303 -57.2999 59.9651 59.9739 -178.6956 -61.4307 -57.3003 64.0301 -178.7049 -178.254 59.8795 -56.6659 -56.9648 -178.8314 64.6233 60.319 -61.5476 -178.0929 -178.2986 59.8364 -56.7057 60.2751 -61.5899 -178.132 -57.0015 -178.8664 64.5914 179.331 59.5 -60.7516 -58.285 -178.116 61.6324 57.1513 -62.6797 177.0687 179.3398 59.508 -60.7428 -58.281 -178.1129 61.6364 57.1631 -62.6687 177.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 9870 NPrTT= 47974 LenC2= 7314 LenP2D= 22618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.81D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00398 0.00408 0.00469 0.00473 0.00705 0.00706 0.01412 0.01416 0.02125 0.02182 0.03589 0.03590 0.03733 0.03733 0.04862 0.04866 0.04930 0.04947 0.05458 0.05679 0.05680 0.05776 0.06429 0.06651 0.06651 0.06657 0.07588 0.08144 0.08180 0.08204 0.08281 0.08315 0.10038 0.11027 0.11219 0.11219 0.11473 0.12042 0.12050 0.12161 0.12162 0.13132 0.13434 0.13559 0.15613 0.16000 0.16000 0.16000 0.16000 0.16175 0.17268 0.18619 0.19393 0.19401 0.21898 0.21905 0.21975 0.21986 0.22040 0.23809 0.25000 0.25000 0.25784 0.28222 0.28648 0.29544 0.29694 0.30157 0.30384 0.30867 0.33987 0.33992 0.34000 0.34030 0.34036 0.34038 0.34040 0.34089 0.34169 0.34173 0.34176 0.34509 0.34583 0.34593 0.34619 0.34625 0.34630 0.35635 0.40239 0.42334 0.45327 0.54635 0.96453 0.96464 0.96470 RFO step: Lambda=-7.13950421D-07. 1 2 3 0.00257451 0.00000369 0.00000000 0.00000260 0.00000018 0.00000018 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 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 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 3.53262 3.06032 3.06049 3.58416 3.53262 3.06032 3.06048 3.58416 2.80636 2.80635 2.92067 2.92571 2.09602 2.09602 2.92571 2.09602 2.09602 2.90046 2.09106 2.09100 2.90046 2.09106 2.09100 2.09290 2.09284 2.09290 2.09284 2.07361 2.07590 2.07364 2.07590 2.07364 2.07361 1.91468 1.91438 1.63248 2.08769 1.93009 1.93047 1.91468 1.91438 1.63248 2.08769 1.93009 1.93047 1.97438 1.97438 1.95876 1.90763 1.90765 1.91357 1.91331 1.86029 1.95876 1.90765 1.90763 1.91331 1.91357 1.86029 1.94371 1.91935 1.91969 1.90357 1.90369 1.87233 1.94371 1.91935 1.91968 1.90357 1.90369 1.87233 1.84036 1.91455 1.91428 1.93882 1.93901 1.91547 1.84036 1.91455 1.91428 1.93882 1.93901 1.91547 1.84914 1.84892 1.84909 1.96925 1.96552 1.96920 1.84892 1.84909 1.84914 1.96920 1.96925 1.96552 1.16921 -1.15704 -3.13569 1.04668 -3.14068 -1.04493 3.01163 -1.17573 0.92001 -0.91803 1.17780 -3.00964 1.16922 -1.15704 -3.13568 -3.14067 -1.04493 1.04668 -1.17572 0.92002 3.01163 1.17780 -3.00964 -0.91803 -3.13793 -1.04890 1.05614 -3.13798 -1.04895 1.05609 -3.13977 -1.01326 1.01660 1.01660 -3.14007 -1.11022 -1.01326 1.11325 -3.14008 -3.14009 1.03085 -1.02746 -1.01666 -3.12891 1.09597 1.01982 -1.09243 3.13245 -3.14008 1.03086 -1.02745 1.01983 -1.09241 3.13246 -1.01665 -3.12890 1.09598 -3.13766 1.07262 -1.06497 -1.01621 -3.08912 1.05648 1.02357 -1.04934 3.09626 -3.13768 1.07260 -1.06499 -1.01622 -3.08913 1.05647 1.02356 -1.04935 3.09624 0.00003 0.00012 0.00014 -0.00021 0.00003 0.00012 0.00014 -0.00021 -0.00029 -0.00029 -0.00001 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00008 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00008 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00021 0.00002 0.00003 -0.00109 0.00021 0.00002 0.00003 -0.00109 -0.00093 -0.00093 -0.00007 0.00003 -0.00007 -0.00007 0.00003 -0.00007 -0.00007 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00045 0.00045 -0.00056 0.00005 -0.00027 -0.00024 0.00045 0.00045 -0.00056 0.00005 -0.00027 -0.00024 0.00085 0.00085 -0.00002 -0.00008 -0.00007 0.00006 0.00006 0.00005 -0.00002 -0.00007 -0.00008 0.00006 0.00006 0.00005 -0.00008 0.00010 0.00013 -0.00001 -0.00008 -0.00006 -0.00008 0.00010 0.00013 -0.00001 -0.00008 -0.00006 -0.00018 0.00034 0.00023 -0.00008 0.00000 -0.00029 -0.00018 0.00034 0.00023 -0.00008 0.00000 -0.00029 0.00017 -0.00013 0.00017 -0.00012 0.00007 -0.00014 -0.00013 0.00017 0.00017 -0.00013 -0.00012 0.00007 0.00079 -0.00003 0.00037 0.00025 0.00012 -0.00001 0.00044 0.00031 0.00018 0.00005 -0.00008 -0.00021 0.00079 -0.00003 0.00036 0.00012 -0.00001 0.00024 0.00031 0.00018 0.00043 -0.00008 -0.00021 0.00004 0.00013 0.00012 0.00011 0.00013 0.00011 0.00011 0.00114 0.00115 0.00113 0.00113 0.00114 0.00111 0.00115 0.00116 0.00114 0.00100 0.00100 0.00093 0.00093 0.00093 0.00086 0.00106 0.00106 0.00099 0.00097 0.00097 0.00090 0.00103 0.00103 0.00096 0.00090 0.00090 0.00083 -0.00067 -0.00094 -0.00051 -0.00061 -0.00088 -0.00044 -0.00073 -0.00099 -0.00056 -0.00067 -0.00093 -0.00050 -0.00060 -0.00087 -0.00043 -0.00072 -0.00098 -0.00055 0.00030 0.00017 0.00019 -0.00028 0.00030 0.00017 0.00019 -0.00028 -0.00031 -0.00031 0.00011 -0.00021 0.00001 0.00001 -0.00021 0.00000 0.00001 0.00030 -0.00002 -0.00002 0.00030 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00007 -0.00009 -0.00001 -0.00008 0.00012 0.00015 -0.00007 -0.00009 -0.00001 -0.00008 0.00012 0.00015 0.00001 0.00001 -0.00004 0.00014 0.00019 -0.00012 -0.00014 -0.00004 -0.00004 0.00019 0.00015 -0.00014 -0.00012 -0.00004 0.00009 -0.00017 -0.00014 0.00005 0.00003 0.00015 0.00009 -0.00017 -0.00014 0.00005 0.00003 0.00015 0.00010 0.00004 0.00007 -0.00013 -0.00007 0.00001 0.00010 0.00004 0.00007 -0.00013 -0.00007 0.00001 0.00001 0.00030 0.00000 -0.00007 -0.00013 -0.00007 0.00030 0.00000 0.00001 -0.00007 -0.00007 -0.00013 0.00050 0.00074 0.00061 0.00006 0.00013 0.00020 0.00001 0.00008 0.00015 0.00013 0.00021 0.00028 0.00050 0.00074 0.00061 0.00013 0.00020 0.00006 0.00008 0.00015 0.00001 0.00021 0.00028 0.00013 0.00013 0.00005 0.00012 0.00013 0.00005 0.00012 0.00040 0.00032 0.00047 0.00047 0.00039 0.00054 0.00032 0.00025 0.00039 0.00018 0.00018 0.00018 0.00026 0.00026 0.00026 0.00006 0.00006 0.00006 0.00018 0.00018 0.00018 0.00006 0.00006 0.00006 0.00026 0.00026 0.00026 0.00041 0.00038 0.00051 0.00028 0.00025 0.00038 0.00051 0.00048 0.00061 0.00040 0.00037 0.00050 0.00028 0.00024 0.00037 0.00050 0.00047 0.00060 0.00050 0.00020 0.00022 -0.00137 0.00050 0.00020 0.00022 -0.00137 -0.00124 -0.00124 0.00004 -0.00019 -0.00006 -0.00006 -0.00019 -0.00006 -0.00006 0.00028 -0.00006 -0.00005 0.00028 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00006 -0.00006 0.00038 0.00036 -0.00057 -0.00003 -0.00015 -0.00010 0.00038 0.00036 -0.00057 -0.00003 -0.00015 -0.00010 0.00085 0.00085 -0.00006 0.00007 0.00012 -0.00005 -0.00009 0.00001 -0.00006 0.00012 0.00007 -0.00009 -0.00005 0.00001 0.00000 -0.00008 -0.00001 0.00004 -0.00005 0.00010 0.00000 -0.00007 -0.00001 0.00004 -0.00005 0.00010 -0.00008 0.00038 0.00030 -0.00021 -0.00008 -0.00029 -0.00008 0.00038 0.00030 -0.00021 -0.00008 -0.00029 0.00018 0.00017 0.00017 -0.00019 -0.00005 -0.00020 0.00017 0.00017 0.00018 -0.00020 -0.00019 -0.00005 0.00129 0.00072 0.00098 0.00031 0.00026 0.00019 0.00045 0.00040 0.00033 0.00018 0.00013 0.00007 0.00128 0.00071 0.00097 0.00025 0.00019 0.00030 0.00039 0.00033 0.00044 0.00013 0.00007 0.00018 0.00026 0.00016 0.00024 0.00025 0.00016 0.00024 0.00154 0.00148 0.00160 0.00160 0.00153 0.00165 0.00148 0.00141 0.00153 0.00118 0.00118 0.00111 0.00119 0.00119 0.00112 0.00112 0.00112 0.00105 0.00115 0.00115 0.00108 0.00109 0.00109 0.00103 0.00116 0.00116 0.00110 -0.00026 -0.00056 0.00000 -0.00033 -0.00063 -0.00006 -0.00022 -0.00052 0.00005 -0.00026 -0.00056 0.00000 -0.00033 -0.00063 -0.00006 -0.00022 -0.00052 0.00005 3.53312 3.06052 3.06070 3.58279 3.53312 3.06052 3.06070 3.58279 2.80511 2.80511 2.92071 2.92552 2.09596 2.09596 2.92552 2.09596 2.09596 2.90074 2.09099 2.09095 2.90074 2.09099 2.09095 2.09288 2.09282 2.09288 2.09282 2.07355 2.07589 2.07358 2.07589 2.07358 2.07355 1.91506 1.91474 1.63191 2.08766 1.92994 1.93038 1.91506 1.91474 1.63191 2.08766 1.92994 1.93038 1.97523 1.97523 1.95870 1.90770 1.90777 1.91351 1.91323 1.86030 1.95870 1.90777 1.90770 1.91323 1.91351 1.86030 1.94371 1.91927 1.91968 1.90361 1.90364 1.87242 1.94371 1.91928 1.91967 1.90361 1.90364 1.87242 1.84028 1.91493 1.91458 1.93861 1.93894 1.91519 1.84028 1.91493 1.91458 1.93862 1.93894 1.91519 1.84932 1.84909 1.84926 1.96906 1.96546 1.96900 1.84909 1.84926 1.84932 1.96900 1.96906 1.96546 1.17050 -1.15633 -3.13471 1.04698 -3.14042 -1.04474 3.01207 -1.17533 0.92035 -0.91785 1.17793 -3.00958 1.17050 -1.15633 -3.13471 -3.14042 -1.04474 1.04699 -1.17533 0.92035 3.01208 1.17793 -3.00957 -0.91785 -3.13767 -1.04874 1.05637 -3.13773 -1.04879 1.05632 -3.13823 -1.01178 1.01820 1.01820 -3.13854 -1.10856 -1.01178 1.11467 -3.13854 -3.13891 1.03202 -1.02635 -1.01547 -3.12772 1.09709 1.02094 -1.09131 3.13350 -3.13893 1.03201 -1.02637 1.02093 -1.09132 3.13349 -1.01549 -3.12774 1.09707 -3.13792 1.07206 -1.06497 -1.01654 -3.08974 1.05642 1.02335 -1.04985 3.09631 -3.13794 1.07204 -1.06498 -1.01655 -3.08975 1.05641 1.02334 -1.04987 3.09629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000047 0.007530 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.929570e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 3 5 6 15 4 7 8 16 13 14 10 11 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 1.8694 1.6195 1.6195 1.8967 1.8694 1.6195 1.6195 1.8967 1.4851 1.4851 1.5456 1.5482 1.1092 1.1092 1.5482 1.1092 1.1092 1.5349 1.1065 1.1065 1.5349 1.1065 1.1065 1.1075 1.1075 1.1075 1.1075 1.0973 1.0985 1.0973 1.0985 1.0973 1.0973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0|-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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 10 10 10 14 14 23 3 3 3 11 11 25 4 4 4 12 12 27 1 1 1 29 29 30 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 15 6 15 15 7 8 16 8 16 16 13 14 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 109.703 109.686 93.5342 119.616 110.5859 110.608 109.7031 109.6859 93.5343 119.616 110.5859 110.608 113.1236 113.1237 112.2287 109.2993 109.3002 109.6393 109.6248 106.5868 112.2287 109.3002 109.2993 109.6248 109.6394 106.5868 111.3663 109.9706 109.9899 109.0665 109.0734 107.2764 111.3663 109.9706 109.9898 109.0665 109.0734 107.2764 105.4448 109.6956 109.6802 111.0863 111.0973 109.7486 105.4448 109.6956 109.6803 111.0864 111.0973 109.7486 105.9477 105.9353 105.9448 112.8297 112.6158 112.8268 105.9353 105.9449 105.9478 112.8268 112.8297 112.6158 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 15 3 3 3 5 5 5 6 6 6 7 8 16 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 15 15 15 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 16 16 16 13 13 13 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 29 30 31 29 30 31 29 30 31 14 14 14 32 33 34 32 33 34 32 33 34 11 25 26 12 27 28 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 66.991 -66.2938 -179.6615 59.9703 -179.9476 -59.8702 172.5535 -67.3644 52.713 -52.5993 67.4828 -172.4399 66.9913 -66.2935 -179.6612 -179.9474 -59.87 59.9705 -67.364 52.7133 172.5539 67.4831 -172.4395 -52.599 -179.7902 -60.0975 60.5121 -179.793 -60.1003 60.5093 -179.8953 -58.0553 58.247 58.247 -179.913 -63.6107 -58.0554 63.7846 -179.9131 -179.9139 59.0632 -58.8693 -58.2504 -179.2733 62.7942 58.4315 -62.5914 179.4762 -179.9132 59.0639 -58.8686 58.4322 -62.5907 179.4768 -58.2497 -179.2727 62.7949 -179.7747 61.4564 -61.0184 -58.2244 -176.9933 60.5319 58.6462 -60.1227 177.4025 -179.7755 61.4556 -61.0192 -58.2252 -176.994 60.5312 58.6454 -60.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2119999999999 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.562151 0.000000 1.633038 10.065477 0.000000 10.065582 1.633016 8.618182 0.000000 1.448863 11.882170 2.517565 10.366314 0.000000 1.448810 11.926032 2.517735 10.396257 2.534572 0.000000 11.882249 1.448831 10.366328 2.517502 12.093809 12.406665 0.000000 11.925760 1.448832 10.395860 2.517743 12.406333 12.196629 2.534552 0.000000 5.149207 6.442524 3.757096 4.918556 5.538354 5.546042 6.876269 6.897957 0.000000 6.442458 5.149164 4.918460 3.757071 6.875977 6.898172 5.538345 5.545938 1.529589 0.000000 3.940436 7.672080 2.394552 6.240131 4.504533 4.504699 8.007546 8.020589 1.527080 2.524260 0.000000 7.672198 3.940416 6.240186 2.394540 8.007458 8.021008 4.504507 4.504678 2.524352 1.527102 3.881682 0.000000 2.629304 8.954646 1.420793 7.441274 3.157125 3.157211 9.323983 9.358231 2.522909 3.880681 1.522188 5.047238 0.000000 8.954527 2.629372 7.441075 1.420889 9.323711 9.358415 3.157130 3.157273 3.880670 2.522801 5.047041 1.522177 6.364484 0.000000 1.774617 12.508560 2.548033 11.109330 2.617336 2.617446 12.746952 12.778369 6.296115 7.369173 4.871717 8.751029 3.926168 9.879733 0.000000 12.508749 1.774629 11.109379 2.548021 12.747092 12.778825 2.617377 2.617451 7.369270 6.296074 8.750984 4.871675 9.879991 3.926256 13.621526 0.000000 5.274233 6.595356 4.045211 5.038623 5.373546 5.777699 6.913755 7.258462 1.096827 2.158870 2.159000 2.761835 2.741434 4.164532 6.552452 7.374991 0.000000 5.304688 6.606212 4.066555 5.038490 5.807119 5.411607 7.246081 6.960611 1.096792 2.161311 2.156984 2.743518 2.765560 4.171405 6.576056 7.374508 1.765009 0.000000 6.606357 5.304204 5.038502 4.066233 7.245992 6.961145 5.806553 5.411051 2.161293 1.096814 2.743373 2.157012 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74094 1.22754 0.97475 1.00693 1.18489 0.30045 1.79744 1.80020 1.80094 0.20923 0.20815 0.20722 0.71259 0.75226 0.76114 0.47110 0.41541 0.21291 0.74094 1.22754 0.97475 1.00693 1.18489 0.30044 1.79744 1.80020 1.80094 0.20923 0.20815 0.20722 0.71260 0.75226 0.76114 0.47111 0.41541 0.21292 1.13232 0.85935 0.93180 0.95700 0.96168 1.15195 1.34668 0.19772 0.42401 0.50103 1.13232 0.85935 0.93181 0.95702 0.96167 1.15193 1.34668 0.19773 0.42403 0.50104 1.13256 0.85903 0.96037 1.01375 1.19699 1.21054 0.99601 0.45241 0.42845 0.29631 1.13256 0.85903 0.96037 1.01372 1.19357 1.19987 1.01014 0.45028 0.42028 0.30655 1.13256 0.85903 0.96037 1.01375 1.19699 1.21048 0.99610 0.45241 0.42840 0.29635 1.13256 0.85903 0.96037 1.01372 1.19360 1.19991 1.01007 0.45031 0.42031 0.30651 1.17425 0.81424 0.72490 0.60708 0.86019 0.88802 0.93099 0.05229 0.13228 0.19839 1.17425 0.81424 0.72490 0.60708 0.86019 0.88802 0.93099 0.05229 0.13230 0.19838 1.17424 0.81420 0.72589 0.60403 0.85247 0.89053 0.94142 0.04019 0.12902 0.21396 1.17424 0.81420 0.72589 0.60403 0.85247 0.89053 0.94143 0.04020 0.12899 0.21397 1.17433 0.81417 0.74563 0.60207 0.76606 0.86485 0.99078 0.01206 0.10538 0.20148 1.17433 0.81417 0.74563 0.60211 0.76597 0.86488 0.99077 0.01205 0.10541 0.20148 1.17410 0.81425 0.73453 0.75834 0.93854 0.85843 0.98831 0.18565 0.10926 0.20989 1.17410 0.81425 0.73453 0.75832 0.93854 0.85844 0.98832 0.18563 0.10927 0.20988 0.51789 0.27680 0.51797 0.27577 0.51796 0.27582 0.51790 0.27673 0.51597 0.26209 0.51586 0.26364 0.51598 0.26205 0.51584 0.26365 0.51871 0.24742 0.51874 0.24729 0.51870 0.24742 0.51873 0.24728 0.50201 0.21975 0.50199 0.21929 0.50205 0.21963 0.50202 0.21926 0.50204 0.21966 0.50203 0.21972 0.0002 -0.0001 0.2059 0.2059 -127.7654 -112.2114 -123.5766 44.9489 0.0041 -0.0004 -6.5810 8.9730 -2.3921 44.9489 0.0041 -0.0004 -0.0256 -0.0033 3.3013 0.0176 0.0067 4.2487 0.0009 -0.0041 -0.3808 0.3055 -15516.2580 -498.8253 -404.6594 2068.5968 0.0534 24.8452 -0.0022 0.0601 -0.0022 -2797.9401 -3278.0636 -145.0908 0.0135 -0.0156 88.2278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2119999999999 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.006244 0.000000 1.869381 10.323425 0.000000 10.323424 1.869380 8.716951 0.000000 1.619453 12.367850 2.856316 10.648384 0.000000 1.619539 12.363187 2.856087 10.639077 2.799606 0.000000 12.367877 1.619453 10.648415 2.856317 12.612496 12.919232 0.000000 12.363164 1.619539 10.639051 2.856084 12.919184 12.612180 2.799606 0.000000 5.352558 6.679778 3.804934 4.970868 5.782297 5.774683 7.160885 7.157962 0.000000 6.679778 5.352559 4.970869 3.804934 7.160857 7.157989 5.782318 5.774665 1.545551 0.000000 4.139716 7.920637 2.403169 6.325837 4.764500 4.763186 8.283995 8.276026 1.548217 2.568299 0.000000 7.920636 4.139715 6.325837 2.403168 8.283971 8.276048 4.764526 4.763161 2.568299 1.548217 3.949372 0.000000 2.807215 9.214755 1.485059 7.516950 3.399035 3.391880 9.626940 9.623203 2.546424 3.927762 1.534858 5.114705 0.000000 9.214756 2.807215 7.516951 1.485059 9.626909 9.623233 3.399040 3.391875 3.927762 2.546424 5.114706 1.534858 6.436960 0.000000 1.896658 12.986888 2.743908 11.429987 2.894809 2.895261 13.245697 13.231103 6.547584 7.648856 5.104724 9.051074 4.149946 10.182179 0.000000 12.986885 1.896657 11.429984 2.743907 13.245667 13.231121 2.894808 2.895260 7.648853 6.547583 9.051072 5.104722 10.182175 4.149945 14.154889 0.000000 5.479982 6.843119 4.121567 5.080920 5.593864 6.011184 7.210743 7.548744 1.109166 2.179935 2.186674 2.794618 2.777466 4.217561 6.816343 7.654245 0.000000 5.481130 6.842855 4.119762 5.077989 6.026318 5.585913 7.550267 7.213761 1.109166 2.179948 2.186487 2.793108 2.778686 4.217496 6.811400 7.648127 1.778452 0.000000 6.842860 5.481126 5.077984 4.119770 7.550244 7.213801 6.026325 5.585891 2.179948 1.109166 2.793108 2.186487 4.217493 2.778692 7.648129 6.811402 3.094521 2.533028 0.000000 6.843117 5.479988 5.080927 4.121559 7.210704 7.548768 5.593890 6.011181 2.179936 1.109166 2.794619 2.186674 4.217565 2.777462 7.654250 6.816341 2.531821 3.094521 1.778452 0.000000 4.388156 8.020206 2.611226 6.530842 5.322884 4.834547 8.469385 8.157950 2.188980 2.811210 1.106541 4.250862 2.165601 5.246969 5.096096 9.253676 3.103330 2.540989 2.579486 3.136622 0.000000 4.388220 8.019237 2.614915 6.532333 4.828615 5.322896 8.166047 8.454784 2.189204 2.809960 1.106510 4.251257 2.165668 5.245775 5.103318 9.258087 2.542823 3.103357 3.131995 2.579757 1.782146 0.000000 8.020213 4.388143 6.530841 2.611233 8.469377 8.157978 5.322898 4.834494 2.811215 2.188980 4.250865 1.106541 5.246970 2.165601 9.253679 5.096092 3.136630 2.579490 2.540984 3.103330 4.450214 4.795235 0.000000 8.019227 4.388231 6.532333 2.614907 8.166013 8.454785 4.828667 5.322882 2.809954 2.189203 4.251253 1.106510 5.245771 2.165668 9.258085 5.103317 2.579751 3.131986 3.103357 2.542827 4.795228 4.453320 1.782146 0.000000 2.996056 9.379057 2.130870 7.638562 3.016278 3.753923 9.703544 9.961070 2.821290 4.255275 2.192149 5.279271 1.107514 6.660343 4.509233 10.237349 2.595505 3.158389 4.787504 4.436902 3.096139 2.520191 5.480887 5.175171 0.000000 2.999569 9.376810 2.130652 7.633667 3.770069 3.010664 9.961779 9.703575 2.817903 4.253976 2.192265 5.275466 1.107483 6.658556 4.506039 10.229267 3.150945 2.592975 4.438616 4.786530 2.522909 3.096366 5.172397 5.472928 1.811627 0.000000 9.379046 2.996081 7.638558 2.130869 9.703494 9.961088 3.016308 3.753956 4.255268 2.821285 5.279263 2.192150 6.660336 1.107513 10.237344 4.509244 4.436892 4.787501 3.158389 2.595494 5.480875 5.175167 3.096139 2.520196 6.814219 7.050883 0.000000 9.376825 2.999544 7.633675 2.130652 9.961762 9.703625 3.770037 3.010634 4.253984 2.817910 5.275477 2.192265 6.658564 1.107483 10.229283 4.506027 4.786534 4.438627 2.592989 3.150947 5.172406 5.472944 2.522904 3.096366 7.050897 6.814172 1.811627 0.000000 2.438251 12.768523 2.824167 11.264708 3.774007 3.021775 13.095602 12.881177 6.485672 7.485385 5.013666 8.919504 4.239344 9.982436 1.097308 13.992591 6.926313 6.681004 7.328199 7.554352 4.768785 5.107712 9.071390 9.254956 4.840897 4.481177 10.088042 9.912795 0.000000 2.438878 14.030968 3.727080 12.443560 3.137123 3.138591 14.301530 14.288668 7.519806 8.682627 6.122360 10.052686 5.047770 11.224013 1.098521 15.156317 7.731339 7.727564 8.702960 8.707929 6.142540 6.148133 10.219478 10.222915 5.304610 5.302814 11.293753 11.286746 1.829267 0.000000 2.438218 12.769721 2.823074 11.268774 3.022041 3.774237 12.897307 13.076345 6.488594 7.485495 5.012911 8.922682 4.241885 9.983021 1.097321 13.999909 6.693003 6.924784 7.544299 7.334027 5.095109 4.774893 9.254134 9.082705 4.490853 4.840478 9.921158 10.076663 1.825998 1.829248 0.000000 14.030966 2.438878 12.443559 3.727079 14.301503 14.288685 3.137119 3.138593 8.682625 7.519805 10.052685 6.122358 11.224010 5.047769 15.156319 1.098521 8.707927 8.702955 7.727563 7.731340 10.219473 10.222921 6.142532 6.148137 11.293760 11.286729 5.304626 5.302797 14.973932 16.170360 14.980223 0.000000 12.769728 2.438218 11.268785 2.823071 12.897288 13.076372 3.022043 3.774236 7.485504 6.488600 8.922689 5.012920 9.983031 4.241884 13.999918 1.097321 7.334035 7.544315 6.924793 6.693002 9.254139 9.082710 5.095126 4.774904 9.921177 10.076666 4.490854 4.840467 13.922529 14.980231 13.811528 1.829247 0.000000 12.768508 2.438251 11.264692 2.824169 13.095561 12.881184 3.774008 3.021772 7.485369 6.485663 8.919492 5.013652 9.982417 4.239344 13.992580 1.097308 7.554329 7.328184 6.681004 6.926304 9.071382 9.254948 4.768768 5.107690 10.088028 9.912765 4.840907 4.481175 13.793068 14.973920 13.922508 1.829267 1.825998 0.000000 1.6321613 0.0684861 0.0681831 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 47974 LenC2= 7190 LenP2D= 21928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.99D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 188 188 188 188 188 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1560.59959167380 -1560.64568625504 -0.046094581241 -1561.26425017585 -0.618563920808 -1561.19710153791 0.067148637937 -1561.49483278900 -0.297731251082 -1561.54314891405 -0.048316125051 -1561.54642087987 -0.003271965823 -1561.54659853879 -0.000177658924 -1561.54660286369 -0.000004324897 -1561.54676813208 -0.000165268394 -1561.54676682681 0.000001305271 -1561.54676859245 -0.000001765637 -1561.54676859441 -0.000000001965 -1561.54676861708 -0.000000022666 -1561.54676861919 -0.000000002109 -1561.54676861929 -0.000000000105 -1561.54676861928 0.000000000019 -1561.54676862 17 1.559339018625e+03 -6.436730221215e+03 1.939190105675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14186437e-05 -4.53433734e-05 8.10022183e-02 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 16 16 8 8 8 8 8 8 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 0.013239419 0.106192553 0.002372966 -0.013256083 -0.106188767 0.002437120 -0.056024443 0.060748136 0.002635911 0.056070873 -0.060715203 0.002612595 0.025006434 -0.086257314 -0.157507581 0.030349160 -0.094021766 0.152112365 -0.025032045 0.086312549 -0.157531339 -0.030304685 0.093980998 0.152108058 0.001427416 0.003943111 0.000334405 -0.001427987 -0.003944023 0.000380160 0.006473482 0.003613577 -0.000415190 -0.006437443 -0.003584924 -0.000451603 -0.024581501 -0.018318581 0.000080780 0.024535949 0.018277475 0.000061001 0.016339651 0.037199046 0.000740799 -0.016296559 -0.037185086 0.000685465 -0.000438943 -0.005108989 -0.005758301 -0.000703093 -0.005290528 0.005619941 0.000699833 0.005279588 0.005616724 0.000438531 0.005113049 -0.005786269 0.000411551 0.002523919 0.006134639 0.000251838 0.002917612 -0.006054700 -0.000417932 -0.002539513 0.006160304 -0.000266365 -0.002900416 -0.006040045 -0.001549763 -0.005700607 -0.007000100 -0.001155233 -0.006114662 0.006753241 0.001543623 0.005682205 -0.006986670 0.001156532 0.006098721 0.006753696 -0.001188769 0.002390511 0.003236667 0.004334487 -0.002860952 -0.000142759 -0.001329660 0.002592185 -0.003147537 -0.004374696 0.002859517 -0.000144836 0.001311946 -0.002589220 -0.003132017 0.001194473 -0.002404202 0.003262112 0.157531339 0.041343137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1561.69574494482 -1561.69578808529 -0.000043140476 -1561.69578749388 0.000000591416 -1561.69578838277 -0.000000888892 -1561.69578854887 -0.000000166097 -1561.69578867780 -0.000000128935 -1561.69578868036 -0.000000002558 -1561.69578868128 -0.000000000923 -1561.69578868146 -0.000000000173 -1561.69578868147 -0.000000000018 -1561.69578868 10 1.556054492210e+03 -6.284603196787e+03 1.866365539551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.316500 -88.316500 -18.808466 -18.808465 -18.785406 -18.785406 -18.785392 -18.785392 -9.966350 -9.966350 -9.960544 -9.960539 -9.912593 -9.912591 -9.911674 -9.911593 -7.907452 -7.907451 -5.927078 -5.927078 -5.926035 -5.926035 -5.924574 -5.924574 -1.001569 -1.001568 -0.923745 -0.923723 -0.899015 -0.899013 -0.751006 -0.739280 -0.733031 -0.705517 -0.652891 -0.611937 -0.593464 -0.567888 -0.542249 -0.537654 -0.481048 -0.479649 -0.455795 -0.450034 -0.449747 -0.446624 -0.443002 -0.435218 -0.420163 -0.417078 -0.403762 -0.397896 -0.394135 -0.393053 -0.380164 -0.363713 -0.351517 -0.344231 -0.328076 -0.314649 -0.313295 -0.308358 -0.297245 -0.271104 -0.267408 -0.266213 -0.266173 -0.263082 -0.260383 -0.257960 -0.257946 -0.242686 -0.242482 -0.123709 -0.121742 -0.065268 -0.064752 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13.802892 13.799769 29.677309 29.684148 57.411602 57.395146 57.395139 57.407567 57.405047 57.395116 57.382276 57.370857 105.857858 105.857860 105.856393 105.856152 105.848170 105.847646 495.189777 495.199120 1.556054492210D+03 PT1773.800S 2017-07-21T13:36:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O O O O O O 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 1.215904 1.215893 -0.463546 -0.463583 -0.546436 -0.546379 -0.546436 -0.546397 -0.382639 -0.382642 -0.385940 -0.385955 -0.276814 -0.276794 -0.771306 -0.771290 0.205311 0.206263 0.206224 0.205366 0.221948 0.220501 0.221963 0.220510 0.233875 0.233967 0.233886 0.233981 0.278241 0.278720 0.278323 0.278725 0.278301 0.278256 0.00000 -18.78541 -18.78539 -18.78539 -9.96635 -9.96635 -9.96054 -9.96054 -9.91259 -9.91259 -9.91167 -9.91159 -7.90745 -7.90745 -5.92708 -5.92708 -5.92603 -5.92603 -5.92457 -5.92457 -1.00157 -1.00157 -0.92375 -0.92372 -0.89902 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-0.10316 0.00810 -0.22660 0.21058 -0.03677 -0.03550 -0.33106 -0.16325 0.30810 -0.21544 -0.74235 0.00738 0.86623 0.11272 0.57974 0.09448 0.49867 -0.18530 -0.50049 -0.09500 0.15165 0.15697 0.16138 0.18086 -0.08138 -0.44656 -0.51893 1.28518 1.28871 -0.43100 0.70554 0.19236 -0.59244 -0.32252 0.01452 0.17015 0.01997 -0.03737 -0.30474 -0.02806 -0.00556 0.24221 -0.21070 0.08104 0.08821 0.04553 0.06218 0.06324 0.00402 -0.00697 0.05428 0.05486 0.08160 -0.08074 -0.05083 0.04950 0.00023 -0.13160 -0.13209 -0.00219 0.00059 -0.00204 0.00410 0.00282 -0.00401 0.00393 -0.00586 -0.00636 -0.00748 -0.00710 -0.00927 0.00901 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22731 0.97802 1.00537 1.17412 0.50999 1.79639 1.79687 1.79636 0.21049 0.20917 0.20797 0.67383 0.69716 0.70391 0.54044 0.42096 0.25639 0.74109 1.22731 0.97802 1.00537 1.17412 0.50999 1.79639 1.79687 1.79636 0.21049 0.20917 0.20797 0.67383 0.69716 0.70391 0.54044 0.42096 0.25639 1.13269 0.85906 0.96363 0.96599 0.90647 1.05925 1.34191 0.27176 0.40310 0.51449 1.13269 0.85906 0.96363 0.96599 0.90647 1.05925 1.34191 0.27176 0.40310 0.51449 1.13289 0.85887 0.98282 1.01839 1.17178 1.17251 0.90866 0.48346 0.45906 0.32915 1.13289 0.85887 0.98279 1.01846 1.17238 1.16311 0.91748 0.48387 0.45414 0.33392 1.13289 0.85887 0.98282 1.01839 1.17178 1.17248 0.90870 0.48346 0.45904 0.32917 1.13289 0.85887 0.98279 1.01846 1.17238 1.16315 0.91744 0.48387 0.45416 0.33390 1.17430 0.81426 0.72397 0.62302 0.84809 0.88073 0.92417 0.05509 0.13477 0.19105 1.17430 0.81426 0.72397 0.62302 0.84809 0.88073 0.92417 0.05509 0.13477 0.19105 1.17429 0.81421 0.72597 0.61968 0.83938 0.88483 0.93779 0.04261 0.12764 0.21386 1.17429 0.81421 0.72597 0.61968 0.83938 0.88483 0.93779 0.04261 0.12764 0.21386 1.17443 0.81416 0.74607 0.62572 0.75758 0.84401 0.97612 0.01824 0.09595 0.22074 1.17443 0.81416 0.74607 0.62572 0.75758 0.84401 0.97612 0.01824 0.09595 0.22074 1.17430 0.81424 0.73955 0.79210 0.92014 0.78500 0.98600 0.19475 0.11063 0.21362 1.17430 0.81424 0.73955 0.79210 0.92014 0.78500 0.98600 0.19475 0.11063 0.21362 0.51293 0.28705 0.51293 0.28711 0.51293 0.28711 0.51293 0.28705 0.51169 0.27000 0.51173 0.26983 0.51169 0.27000 0.51173 0.26983 0.51287 0.25922 0.51288 0.25904 0.51287 0.25922 0.51288 0.25904 0.49982 0.21117 0.50052 0.21758 0.49980 0.21109 0.50052 0.21758 0.49980 0.21109 0.49982 0.21117 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 S S O O O O O O 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 1.054169 1.054169 -0.418359 -0.418359 -0.517611 -0.517916 -0.517611 -0.517916 -0.369452 -0.369452 -0.380255 -0.380255 -0.273022 -0.273022 -0.730321 -0.730321 0.200027 0.199963 0.199963 0.200026 0.218316 0.218447 0.218316 0.218447 0.227915 0.228085 0.227915 0.228085 0.289009 0.281903 0.289102 0.281903 0.289102 0.289008 0.00000 5.50677642e-06 -2.31940961e-06 4.20395893e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.1069 0.1069 -116.1867 -113.0279 -124.1290 52.5227 0.0025 0.0006 1.5945 4.7533 -6.3478 52.5227 0.0025 0.0006 0.0049 0.0071 -2.5573 -0.0015 0.0010 4.7320 0.0014 0.0025 -1.2782 1.6428 -15691.7716 -567.1988 -455.0667 2586.1932 0.0984 86.0406 -0.0023 -0.0091 -0.0010 -2996.6086 -3507.4089 -165.3460 0.0326 -0.0150 107.4789 0 -1561.6957887 3.563E-9 8.051E-5 1.1854669,3.5339684,-4.7194353,39.0493676,0.001881,0.0004778 C01 [X(C8H18O6S2)] 0.0000055 -0.0000023 0.0420396 @ 0.000049146 0.000261192 -0.000002926 -0.000049296 -0.000260960 -0.000003365 -0.000237545 -0.000149587 -0.000016131 0.000237617 0.000149340 -0.000015961 0.000042417 -0.000053488 -0.000105141 0.000036484 -0.000069778 0.000111849 -0.000042365 0.000053434 -0.000104936 -0.000036501 0.000069840 0.000112038 0.000005560 -0.000002289 0.000000158 -0.000005580 0.000002466 0.000000021 -0.000069749 0.000055923 0.000001458 0.000069887 -0.000055950 0.000001639 0.000278199 0.000137827 0.000013651 -0.000278202 -0.000137711 0.000013544 -0.000108329 -0.000155791 0.000000372 0.000108156 0.000155589 0.000000466 0.000010049 0.000011082 0.000019457 0.000006823 0.000009147 -0.000021680 -0.000006812 -0.000009155 -0.000021694 -0.000010074 -0.000011229 0.000019445 -0.000004967 -0.000030033 -0.000010255 -0.000002299 -0.000024390 0.000011326 0.000004940 0.000030008 -0.000010358 0.000002285 0.000024359 0.000011254 -0.000012078 0.000008027 0.000024940 -0.000005611 0.000008791 -0.000026051 0.000012098 -0.000007947 0.000024896 0.000005642 -0.000008781 -0.000025985 0.000005850 -0.000018301 -0.000013438 -0.000014436 0.000008790 -0.000001713 0.000003817 -0.000017581 0.000014183 0.000014543 -0.000008799 -0.000001686 -0.000003792 0.000017594 0.000014127 -0.000005876 0.000018362 -0.000013503 256.2119999999999 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000145735 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H18O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.2119999999999 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22516.inp" -scrdir="/scratch/" chk=000145735-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 000145735 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 32 32 16 16 16 16 16 16 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 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 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 (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| 0.000278 0.000081 0.059417 0.019760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.4873870053 212 480 212 73 73 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 34 34 34 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 0 256.2119999999999 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.006244 0.000000 1.869381 10.323425 0.000000 10.323425 1.869379 8.716951 0.000000 1.619453 12.367850 2.856316 10.648384 0.000000 1.619539 12.363187 2.856088 10.639078 2.799606 0.000000 12.367877 1.619454 10.648415 2.856317 12.612496 12.919233 0.000000 12.363164 1.619538 10.639051 2.856084 12.919184 12.612180 2.799607 0.000000 5.352559 6.679777 3.804934 4.970868 5.782297 5.774684 7.160885 7.157962 0.000000 6.679779 5.352558 4.970869 3.804934 7.160858 7.157990 5.782318 5.774664 1.545551 0.000000 4.139716 7.920637 2.403168 6.325838 4.764500 4.763186 8.283996 8.276027 1.548218 2.568300 0.000000 7.920637 4.139715 6.325837 2.403168 8.283971 8.276048 4.764525 4.763160 2.568299 1.548217 3.949372 0.000000 2.807215 9.214755 1.485059 7.516950 3.399035 3.391880 9.626940 9.623203 2.546424 3.927763 1.534858 5.114706 0.000000 9.214757 2.807214 7.516952 1.485059 9.626909 9.623234 3.399040 3.391875 3.927763 2.546424 5.114707 1.534858 6.436961 0.000000 1.896657 12.986888 2.743908 11.429987 2.894809 2.895260 13.245696 13.231103 6.547584 7.648856 5.104724 9.051074 4.149945 10.182179 0.000000 12.986885 1.896657 11.429984 2.743907 13.245668 13.231122 2.894808 2.895260 7.648853 6.547583 9.051073 5.104722 10.182176 4.149945 14.154889 0.000000 5.479983 6.843119 4.121567 5.080920 5.593864 6.011184 7.210742 7.548744 1.109166 2.179936 2.186675 2.794619 2.777467 4.217562 6.816343 7.654245 0.000000 5.481129 6.842855 4.119762 5.077989 6.026318 5.585913 7.550267 7.213761 1.109166 2.179948 2.186487 2.793108 2.778686 4.217497 6.811400 7.648128 1.778453 0.000000 6.842860 5.481126 5.077983 4.119771 7.550243 7.213801 6.026325 5.585892 2.179948 1.109166 2.793108 2.186487 4.217493 2.778693 7.648129 6.811402 3.094521 2.533028 0.000000 6.843117 5.479988 5.080926 4.121560 7.210703 7.548768 5.593890 6.011181 2.179935 1.109166 2.794619 2.186675 4.217565 2.777462 7.654249 6.816341 2.531821 3.094521 1.778451 0.000000 4.388157 8.020205 2.611227 6.530842 5.322884 4.834548 8.469384 8.157950 2.188980 2.811210 1.106540 4.250862 2.165601 5.246969 5.096097 9.253675 3.103330 2.540988 2.579485 3.136621 0.000000 4.388220 8.019237 2.614914 6.532333 4.828615 5.322896 8.166047 8.454784 2.189204 2.809961 1.106509 4.251257 2.165668 5.245776 5.103318 9.258087 2.542823 3.103357 3.131995 2.579757 1.782146 0.000000 8.020213 4.388143 6.530841 2.611234 8.469377 8.157978 5.322898 4.834494 2.811214 2.188980 4.250865 1.106541 5.246970 2.165602 9.253678 5.096093 3.136629 2.579490 2.540984 3.103331 4.450214 4.795234 0.000000 8.019227 4.388231 6.532333 2.614907 8.166013 8.454786 4.828667 5.322882 2.809954 2.189203 4.251253 1.106510 5.245771 2.165668 9.258084 5.103318 2.579750 3.131986 3.103357 2.542828 4.795228 4.453320 1.782146 0.000000 2.996056 9.379057 2.130870 7.638563 3.016277 3.753923 9.703544 9.961071 2.821291 4.255276 2.192149 5.279271 1.107514 6.660343 4.509232 10.237349 2.595505 3.158389 4.787504 4.436902 3.096139 2.520191 5.480887 5.175171 0.000000 2.999569 9.376810 2.130652 7.633667 3.770069 3.010664 9.961780 9.703575 2.817903 4.253977 2.192265 5.275467 1.107483 6.658556 4.506039 10.229268 3.150945 2.592975 4.438616 4.786530 2.522910 3.096367 5.172397 5.472928 1.811626 0.000000 9.379046 2.996081 7.638557 2.130869 9.703494 9.961088 3.016308 3.753956 4.255268 2.821284 5.279263 2.192149 6.660336 1.107512 10.237343 4.509244 4.436891 4.787501 3.158389 2.595494 5.480874 5.175166 3.096139 2.520196 6.814218 7.050883 0.000000 9.376825 2.999544 7.633675 2.130652 9.961762 9.703625 3.770037 3.010635 4.253984 2.817909 5.275477 2.192264 6.658564 1.107482 10.229282 4.506028 4.786534 4.438627 2.592989 3.150946 5.172405 5.472944 2.522904 3.096366 7.050897 6.814172 1.811626 0.000000 2.438251 12.768523 2.824168 11.264709 3.774008 3.021774 13.095601 12.881177 6.485672 7.485385 5.013666 8.919504 4.239344 9.982437 1.097308 13.992591 6.926313 6.681004 7.328199 7.554352 4.768785 5.107712 9.071389 9.254956 4.840897 4.481177 10.088042 9.912795 0.000000 2.438878 14.030968 3.727080 12.443560 3.137123 3.138591 14.301530 14.288668 7.519806 8.682628 6.122360 10.052686 5.047769 11.224013 1.098521 15.156318 7.731339 7.727564 8.702959 8.707929 6.142541 6.148132 10.219478 10.222915 5.304610 5.302814 11.293752 11.286745 1.829267 0.000000 2.438218 12.769720 2.823074 11.268774 3.022041 3.774237 12.897306 13.076344 6.488594 7.485495 5.012910 8.922681 4.241885 9.983021 1.097321 13.999909 6.693003 6.924784 7.544298 7.334027 5.095109 4.774892 9.254133 9.082705 4.490853 4.840478 9.921158 10.076662 1.825998 1.829248 0.000000 14.030965 2.438878 12.443558 3.727079 14.301503 14.288685 3.137120 3.138593 8.682624 7.519804 10.052685 6.122358 11.224010 5.047768 15.156318 1.098521 8.707927 8.702955 7.727563 7.731340 10.219472 10.222921 6.142532 6.148137 11.293760 11.286729 5.304626 5.302797 14.973931 16.170360 14.980223 0.000000 12.769728 2.438218 11.268785 2.823071 12.897288 13.076373 3.022043 3.774236 7.485504 6.488600 8.922689 5.012920 9.983032 4.241884 13.999918 1.097321 7.334034 7.544315 6.924793 6.693002 9.254139 9.082711 5.095127 4.774904 9.921178 10.076666 4.490854 4.840468 13.922529 14.980231 13.811528 1.829247 0.000000 12.768508 2.438251 11.264692 2.824169 13.095561 12.881184 3.774008 3.021771 7.485369 6.485662 8.919492 5.013652 9.982418 4.239344 13.992579 1.097309 7.554328 7.328184 6.681004 6.926304 9.071381 9.254948 4.768768 5.107690 10.088028 9.912765 4.840907 4.481175 13.793068 14.973920 13.922508 1.829267 1.825999 0.000000 C8H18O6S2 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 0 256.2119999999999 AuxInfo=1/0/N:15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:9.1,10.1,11.1,12.1/rA:34SSOOO1O1O1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s3s11;s4s12;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6321613 0.0684861 0.0681831 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= 9870 NPrTT= 47974 LenC2= 7190 LenP2D= 21928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.99D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 188 188 188 188 188 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1560.66358188380 -1560.96959863576 -0.306016751961 -1560.30700836150 0.662590274260 -1560.37846609368 -0.071457732176 -1561.67013511204 -1.291669018357 -1561.67092990868 -0.000794796641 -1561.69399451037 -0.023064601690 -1561.69505042843 -0.001055918059 -1561.69556269429 -0.000512265860 -1561.69556963662 -0.000006942333 -1561.69578824616 -0.000218609542 -1561.69578828232 -0.000000036154 -1561.69578854668 -0.000000264368 -1561.69578847861 0.000000068073 -1561.69578861731 -0.000000138695 -1561.69578861852 -0.000000001211 -1561.69578861918 -0.000000000663 -1561.69578861919 -0.000000000012 -1561.69578861921 -0.000000000020 -1561.69578862 19 1.556054492128e+03 -6.284603211011e+03 1.866365543258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736217. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.86D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 4.32D+02 3.52D+00. 102 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.51D+00 2.07D-01. 102 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.60D-04 1.70D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 6.97D-08 3.19D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.18D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 9.18D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.001 -3.451 139.090 0.000 0.000 137.616 349.943 46.743 297.053 0.002 -0.004 369.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.700S 2017-07-21T13:42:57.000+02:00 -88.31650 -88.31650 -18.80847 -18.80847 -18.78541 -18.78541 -18.78539 -18.78539 -9.96635 -9.96635 -9.96054 -9.96054 -9.91259 -9.91259 -9.91167 -9.91159 -7.90745 -7.90745 -5.92708 -5.92708 -5.92603 -5.92603 -5.92457 -5.92457 -1.00157 -1.00157 -0.92375 -0.92372 -0.89902 -0.89901 -0.75101 -0.73928 -0.73303 -0.70552 -0.65289 -0.61194 -0.59346 -0.56789 -0.54225 -0.53765 -0.48105 -0.47965 -0.45579 -0.45003 -0.44975 -0.44662 -0.44300 -0.43522 -0.42016 -0.41708 -0.40376 -0.39790 -0.39414 -0.39305 -0.38016 -0.36371 -0.35152 -0.34423 -0.32808 -0.31465 -0.31329 -0.30836 -0.29725 -0.27110 -0.26741 -0.26621 -0.26617 -0.26308 -0.26038 -0.25796 -0.25795 -0.24269 -0.24248 -0.12371 -0.12174 -0.06527 -0.06475 -0.01936 -0.01852 0.01216 0.01220 0.04685 0.05350 0.07354 0.07830 0.08828 0.09544 0.10092 0.10124 0.12613 0.13567 0.13701 0.13792 0.13942 0.14261 0.14661 0.15923 0.16014 0.17219 0.17913 0.18510 0.19021 0.21190 0.21725 0.21751 0.21924 0.22365 0.22450 0.22597 0.22624 0.22814 0.24380 0.24960 0.28155 0.28473 0.28516 0.28831 0.31735 0.32255 0.32829 0.33835 0.36182 0.39232 0.40221 0.41909 0.44017 0.44796 0.46444 0.47431 0.47618 0.49994 0.51321 0.53155 0.53750 0.57324 0.57652 0.61316 0.61437 0.63006 0.64426 0.64472 0.66530 0.67939 0.68277 0.73707 0.73713 0.73948 0.74012 0.76181 0.76375 0.78970 0.81727 0.81758 0.81850 0.83195 0.83388 0.89765 0.89863 0.90842 0.94238 0.96905 0.97338 0.97862 0.98992 1.01212 1.02390 1.02598 1.02663 1.03199 1.04465 1.07121 1.07720 1.09185 1.10331 1.13112 1.14179 1.14598 1.16289 1.20343 1.22141 1.30501 1.35310 1.36078 1.41224 1.42775 1.47287 1.64992 1.65386 5.02917 5.03019 5.03243 5.03688 5.11400 5.11625 7.20557 7.21182 22.45494 22.49287 22.49290 22.52220 22.56856 22.61255 22.64321 22.65896 41.38715 41.38726 41.39528 41.39815 41.47333 41.47448 191.42302 191.43144 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 S S O O O O O O 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 1.054169 1.054169 -0.418359 -0.418359 -0.517611 -0.517916 -0.517611 -0.517916 -0.369452 -0.369452 -0.380255 -0.380254 -0.273021 -0.273022 -0.730321 -0.730321 0.200026 0.199963 0.199963 0.200026 0.218316 0.218447 0.218316 0.218446 0.227915 0.228084 0.227915 0.228085 0.289008 0.281904 0.289102 0.281904 0.289102 0.289008 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 S S O O O O O O C C C C C C C C 1.054169 1.054169 -0.418359 -0.418359 -0.517611 -0.517916 -0.517611 -0.517916 0.030538 0.030538 0.056507 0.056508 0.182978 0.182978 0.129693 0.129693 0.00000 6.79071645e-06 1.53110030e-06 -4.20414730e-02 2.45000822e+02 -3.45138644e+00 1.39089744e+02 -4.84780342e-04 -6.67463247e-05 1.37615949e+02 -13.1777 -12.6354 -3.7339 -1.2812 0.0015 0.0027 0.0030 5.4527 12.2518 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 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 -12.6338 5.4435 7.2841 25.3939 39.9930 54.4731 64.9619 87.9095 98.3634 114.5817 114.6850 135.6072 149.4929 154.9130 155.0001 178.4778 206.9423 218.0797 218.4131 257.9250 286.2992 296.9662 297.0880 339.3175 345.4772 379.6083 382.7561 442.0619 451.4174 559.5153 575.1599 601.2675 602.2493 742.3433 769.0700 816.9668 836.7690 837.1407 895.1352 909.5464 911.8645 912.1920 921.4814 993.1315 993.1462 996.5306 1013.0091 1022.7871 1038.9449 1039.1668 1069.4772 1071.3986 1095.0451 1143.7752 1157.4806 1216.9754 1233.6403 1262.3280 1276.5017 1287.3370 1292.0982 1298.4371 1315.4574 1315.5198 1333.1613 1358.3732 1362.8666 1365.7925 1416.0636 1416.0660 1418.8205 1418.8302 1467.5161 1469.5463 1472.0254 1480.9384 1488.6504 1493.5513 2965.0269 2972.5728 2978.2087 2978.2329 2998.9915 3000.8324 3006.2531 3028.5413 3038.3038 3041.9052 3041.9086 3041.9098 3069.8906 3075.1017 3190.9824 3190.9852 3199.0110 3199.0120 5.5054 9.3255 8.8217 5.2169 5.7921 1.9608 6.2434 1.8494 2.9537 6.5490 4.7974 1.9133 2.2765 1.0319 1.0323 3.9301 4.1304 4.7054 4.6021 5.3337 5.4350 7.7965 7.7273 9.7750 7.7683 5.5296 8.3505 4.9403 3.7070 9.7940 6.4805 9.1775 8.9510 1.0695 1.0929 1.1449 11.4157 11.2135 1.2230 7.5143 2.8298 2.7298 6.4601 1.1628 1.7551 1.4032 2.7844 4.2602 1.9837 1.9842 2.7142 2.9043 3.7727 1.4667 1.2156 1.3874 1.2447 1.2445 1.0755 1.2718 1.0944 1.1102 1.1342 1.1341 1.3012 1.5498 1.3165 1.3790 1.0516 1.0517 1.0506 1.0506 1.0755 1.0652 1.0805 1.0884 1.0890 1.0958 1.0586 1.0589 1.0550 1.0550 1.0586 1.0579 1.0992 1.1027 1.1066 1.1015 1.0270 1.0285 1.1078 1.1066 1.1079 1.1079 1.1077 1.1077 0.0005 0.0002 0.0003 0.0020 0.0055 0.0034 0.0155 0.0084 0.0168 0.0507 0.0372 0.0207 0.0300 0.0146 0.0146 0.0738 0.1042 0.1319 0.1293 0.2091 0.2625 0.4051 0.4018 0.6631 0.5463 0.4695 0.7208 0.5688 0.4451 1.8065 1.2631 1.9548 1.9128 0.3473 0.3809 0.4502 4.7094 4.6301 0.5773 3.6626 1.3863 1.3383 3.2319 0.6757 1.0199 0.8210 1.6835 2.6257 1.2616 1.2624 1.8291 1.9642 2.6654 1.1305 0.9596 1.2107 1.1161 1.1684 1.0325 1.2418 1.0765 1.1028 1.1564 1.1563 1.3626 1.6848 1.4407 1.5156 1.2425 1.2425 1.2460 1.2461 1.3647 1.3553 1.3795 1.4064 1.4218 1.4403 5.4831 5.5127 5.5134 5.5132 5.6098 5.6130 5.8531 5.9588 6.0186 6.0054 5.5990 5.6070 6.1514 6.1652 6.6463 6.6463 6.6787 6.6787 10.1113 1.7114 0.0006 3.4784 3.0978 0.0012 0.0005 2.6181 0.0029 0.0001 22.7232 0.0001 0.3581 0.0928 0.0011 0.0002 6.1393 0.0001 3.8643 1.0488 0.0001 0.0038 20.7279 0.0049 48.3999 0.0051 81.3531 0.0004 10.2759 112.9935 0.0005 0.0046 153.3932 11.5333 0.0004 2.1227 132.8122 0.0174 0.0180 0.0004 65.6413 0.0070 211.5701 0.0099 61.2051 0.0002 23.7549 0.0000 0.0237 142.7803 0.0002 2.3717 0.0000 0.0001 2.5920 0.0012 38.4743 0.2542 0.0005 0.0000 0.6225 0.0000 7.4552 0.0003 0.2908 0.0000 0.0000 24.0263 0.0261 25.9007 24.1848 0.0107 4.8915 0.0000 0.0000 18.2476 0.0004 35.0492 0.0000 21.2969 71.3166 1.0569 0.0008 83.7650 0.0031 18.3738 0.0019 0.0021 0.0925 0.0305 0.0030 134.6928 0.1436 0.0791 0.0005 0.0006 16 16 8 8 8 8 8 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.13 0.16 -0.06 0.13 -0.16 -0.07 0.13 -0.16 -0.06 -0.13 0.16 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.01 -0.03 0.00 0.01 -0.06 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 0.01 -0.06 0.05 -0.12 0.32 0.00 0.00 0.29 -0.05 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