Gaussian 09 GINC-KIMIK2062 CBGUSER 000143418 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29381.inp" -scrdir="/scratch/" chk=000143418.chk nprocshared=4 mem=3GB #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 000143418 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 3 5 3 6 7 11 12 13 5 8 9 14 10 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4132 1.3827 1.5311 1.5302 1.5271 1.0976 1.0968 1.0985 1.5112 1.5302 1.5301 1.0982 1.3406 1.0952 1.0954 1.0949 1.0952 1.0951 1.0954 1.0957 1.0955 1.0955 1.0954 1.0958 1.0956 1.0841 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 6 6 7 1 1 1 2 2 12 5 5 5 8 8 9 1 1 4 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 5 6 7 11 7 11 11 2 12 13 12 13 13 8 9 14 9 14 14 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 110.6722 111.3614 110.4195 108.544 110.3383 107.3709 108.7031 109.9152 111.1318 110.2808 107.5181 109.6764 108.257 111.1327 111.1583 109.1742 110.6511 107.2734 107.2857 115.2287 121.6836 123.0877 110.7286 111.2125 111.1954 107.9945 107.5539 108.0059 110.8028 110.8533 111.323 107.6905 107.9916 108.0381 111.7915 111.0292 110.5218 108.0374 107.6297 107.6651 110.5933 111.7116 110.9738 107.7332 107.7161 107.9525 122.3136 120.9073 116.7579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 8 8 9 9 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 1 1 4 4 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 3 3 3 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 2 12 13 4 10 1 12 13 1 12 13 1 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 10 1 10 1 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 27 28 -179.3072 61.7941 -58.2647 119.9756 -60.005 60.8624 -178.0431 -60.5426 -176.1928 -55.0983 62.4023 -57.1289 63.9656 -178.5338 179.8567 59.7776 -60.6299 56.8654 -63.2137 176.3787 -61.4472 178.4737 58.0662 178.4064 58.8965 -61.395 -58.0542 -177.5642 62.1443 59.4391 -60.0708 179.6377 -61.8438 118.1365 61.8694 -118.1503 -179.972 0.0084 64.2322 -56.4958 -175.9049 -59.7697 179.5022 60.0931 -176.4965 62.7755 -56.6336 176.3703 -63.6405 56.8866 -59.6424 60.3468 -179.1261 57.0768 177.0659 -62.407 -1.9009 179.8257 178.12 -0.1534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4478 LenP2D= 15425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.60D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00367 0.00368 0.00373 0.00409 0.00622 0.01158 0.01951 0.02018 0.02912 0.03136 0.03659 0.03881 0.04685 0.04800 0.04959 0.05449 0.05479 0.05523 0.05544 0.05550 0.05595 0.05613 0.05639 0.05640 0.05738 0.05862 0.11221 0.14160 0.14801 0.15817 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16021 0.16029 0.16056 0.16091 0.16611 0.16837 0.17146 0.18227 0.21674 0.23059 0.25279 0.28515 0.29412 0.29469 0.29538 0.29635 0.30453 0.31718 0.33808 0.33847 0.33976 0.34063 0.34153 0.34162 0.34174 0.34180 0.34186 0.34193 0.34202 0.34213 0.34222 0.34259 0.34281 0.34722 0.35338 0.36185 0.37902 0.51512 0.57763 RFO step: Lambda=-5.88596771D-07. 1 2 3 0.00190703 0.00001148 0.00000000 0.00000273 0.00000028 0.00000028 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 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 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 2.78379 2.65530 2.90435 2.92028 2.92354 2.09512 2.09813 2.10033 2.87865 2.93283 2.93203 2.09202 2.57557 2.08913 2.09313 2.08533 2.08797 2.09060 2.09251 2.08688 2.08820 2.08949 2.08965 2.08626 2.08828 2.06593 2.06474 2.05891 1.94336 1.91226 1.87069 1.94533 1.89334 1.89666 1.88298 1.90426 1.90727 1.93836 1.93550 1.89512 1.94000 1.94128 1.85853 1.93552 1.89249 1.89314 1.92809 2.17868 2.17642 1.93446 1.93197 1.93390 1.88190 1.89290 1.88702 1.92785 1.95102 1.93682 1.88247 1.87735 1.88572 1.92648 1.94109 1.92574 1.88816 1.89057 1.89042 1.92594 1.92595 1.94087 1.89210 1.88993 1.88771 2.15563 2.08529 2.04226 -3.12547 1.05011 -1.01956 3.13033 -0.01318 1.09354 -3.10351 -0.99459 -3.02960 -0.94346 1.16546 -0.97459 1.11154 -3.06272 -3.08341 1.11243 -0.98097 1.05862 -1.02873 -3.12213 -1.02892 -3.11627 1.07351 3.12939 1.03320 -1.07328 -0.99490 -3.09109 1.08562 1.09068 -1.00552 -3.11199 -1.09742 2.04609 1.06849 -2.07119 3.12787 -0.01181 1.09185 -1.00406 -3.10233 -1.07731 3.10995 1.01169 3.12907 1.03316 -1.06511 3.11074 -1.08174 1.01311 -1.00400 1.08670 -3.10163 1.07240 -3.12008 -1.02523 0.00058 -3.14007 3.13999 -0.00067 -0.00032 0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00008 0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00011 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00006 0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 -0.00005 -0.00006 0.00003 0.00008 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00008 0.00001 -0.00027 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00005 -0.00003 0.00002 -0.00001 0.00006 0.00007 0.00018 -0.00001 -0.00012 -0.00002 -0.00010 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00011 0.00008 0.00003 -0.00068 -0.00068 -0.00066 0.00013 -0.00031 -0.00082 -0.00062 -0.00084 -0.00081 -0.00061 -0.00084 -0.00079 -0.00059 -0.00081 -0.00016 -0.00016 -0.00015 -0.00012 -0.00013 -0.00012 -0.00020 -0.00021 -0.00019 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00007 0.00006 0.00006 -0.00021 0.00022 -0.00024 0.00019 -0.00024 0.00019 0.00031 0.00032 0.00035 0.00034 0.00036 0.00038 0.00034 0.00035 0.00037 -0.00024 -0.00027 -0.00028 -0.00024 -0.00027 -0.00027 -0.00024 -0.00027 -0.00027 0.00019 0.00026 -0.00030 -0.00023 -0.00129 -0.00004 0.00006 -0.00004 -0.00002 0.00007 0.00027 0.00018 -0.00022 0.00010 0.00012 0.00005 0.00003 0.00002 0.00003 -0.00003 0.00004 0.00005 0.00004 0.00004 0.00004 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00003 0.00050 0.00005 -0.00045 0.00018 -0.00010 0.00011 0.00024 0.00036 0.00038 0.00055 -0.00026 -0.00048 -0.00051 0.00006 -0.00015 -0.00002 -0.00022 0.00021 0.00015 -0.00014 -0.00022 0.00037 -0.00016 -0.00005 -0.00019 0.00007 0.00037 -0.00002 0.00014 0.00016 -0.00022 -0.00005 -0.00001 -0.00002 -0.00018 0.00006 -0.00007 0.00000 0.00016 0.00004 -0.00014 -0.00007 0.00005 0.00006 0.00006 0.00004 -0.00023 0.00004 0.00020 -0.00523 -0.00536 -0.00529 0.00237 0.00559 -0.00169 -0.00115 -0.00230 -0.00210 -0.00157 -0.00271 -0.00196 -0.00142 -0.00257 -0.00132 -0.00128 -0.00110 -0.00070 -0.00066 -0.00048 -0.00101 -0.00096 -0.00078 -0.00076 -0.00089 -0.00082 -0.00108 -0.00122 -0.00115 -0.00085 -0.00099 -0.00092 0.00450 0.00129 0.00415 0.00094 0.00423 0.00102 0.00019 0.00028 0.00023 0.00050 0.00059 0.00054 0.00032 0.00041 0.00036 -0.00025 -0.00030 -0.00026 -0.00045 -0.00050 -0.00046 -0.00023 -0.00028 -0.00024 -0.00029 -0.00283 0.00338 0.00084 -0.00156 -0.00008 0.00005 -0.00001 -0.00003 0.00008 0.00031 0.00023 -0.00026 0.00010 0.00012 0.00005 0.00002 0.00002 0.00004 -0.00003 0.00005 0.00006 0.00005 0.00004 0.00005 0.00000 0.00004 0.00004 0.00002 0.00006 -0.00004 0.00046 0.00006 -0.00050 0.00014 -0.00008 0.00009 0.00030 0.00043 0.00056 0.00055 -0.00038 -0.00051 -0.00061 0.00009 -0.00018 -0.00001 -0.00024 0.00022 0.00016 -0.00012 -0.00029 0.00041 -0.00017 -0.00005 -0.00022 0.00008 0.00039 -0.00002 0.00015 0.00019 -0.00023 -0.00006 -0.00002 -0.00003 -0.00020 0.00006 -0.00007 -0.00001 0.00020 0.00002 -0.00011 -0.00010 0.00007 0.00005 0.00006 0.00005 -0.00034 0.00012 0.00022 -0.00591 -0.00603 -0.00595 0.00250 0.00528 -0.00251 -0.00177 -0.00314 -0.00291 -0.00218 -0.00355 -0.00274 -0.00201 -0.00338 -0.00148 -0.00144 -0.00124 -0.00083 -0.00079 -0.00059 -0.00121 -0.00117 -0.00097 -0.00072 -0.00087 -0.00080 -0.00105 -0.00120 -0.00113 -0.00079 -0.00094 -0.00087 0.00429 0.00151 0.00391 0.00113 0.00399 0.00121 0.00050 0.00060 0.00057 0.00084 0.00095 0.00092 0.00066 0.00076 0.00073 -0.00050 -0.00057 -0.00054 -0.00069 -0.00077 -0.00073 -0.00047 -0.00055 -0.00052 -0.00010 -0.00257 0.00307 0.00060 2.78223 2.65522 2.90440 2.92026 2.92351 2.09521 2.09844 2.10055 2.87839 2.93293 2.93215 2.09207 2.57559 2.08915 2.09317 2.08531 2.08802 2.09066 2.09257 2.08692 2.08825 2.08949 2.08969 2.08630 2.08830 2.06599 2.06470 2.05938 1.94343 1.91176 1.87084 1.94525 1.89344 1.89696 1.88340 1.90482 1.90781 1.93798 1.93499 1.89451 1.94009 1.94110 1.85851 1.93528 1.89271 1.89330 1.92797 2.17839 2.17683 1.93428 1.93192 1.93368 1.88199 1.89329 1.88701 1.92800 1.95121 1.93658 1.88240 1.87734 1.88570 1.92628 1.94115 1.92567 1.88816 1.89077 1.89044 1.92583 1.92585 1.94094 1.89215 1.88998 1.88776 2.15529 2.08541 2.04249 -3.13138 1.04408 -1.02551 3.13283 -0.00790 1.09103 -3.10529 -0.99773 -3.03251 -0.94564 1.16191 -0.97734 1.10953 -3.06610 -3.08489 1.11099 -0.98222 1.05780 -1.02951 -3.12272 -1.03013 -3.11744 1.07254 3.12867 1.03232 -1.07408 -0.99595 -3.09229 1.08449 1.08989 -1.00645 -3.11286 -1.09313 2.04760 1.07240 -2.07006 3.13186 -0.01060 1.09235 -1.00347 -3.10175 -1.07647 3.11090 1.01261 3.12973 1.03392 -1.06437 3.11024 -1.08232 1.01257 -1.00469 1.08593 -3.10237 1.07193 -3.12063 -1.02574 0.00048 3.14055 -3.14013 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000039 0.008649 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567258e-06 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 1 1 2 2 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 3 5 3 6 7 11 12 13 5 8 9 14 10 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4731 1.4051 1.5369 1.5453 1.5471 1.1087 1.1103 1.1114 1.5233 1.552 1.5516 1.107 1.3629 1.1055 1.1076 1.1035 1.1049 1.1063 1.1073 1.1043 1.105 1.1057 1.1058 1.104 1.1051 1.0932 1.0926 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 6 6 7 1 1 1 2 2 12 5 5 5 8 8 9 1 1 4 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 5 6 7 11 7 11 11 2 12 13 12 13 13 8 9 14 9 14 14 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 117.9671 111.3466 109.5642 107.1829 111.4592 108.4806 108.6708 107.8866 109.106 109.2783 111.0598 110.8961 108.5823 111.1537 111.227 106.4859 110.8973 108.4318 108.4692 110.4712 124.8291 124.6996 110.8362 110.6935 110.8046 107.8251 108.4552 108.1185 110.4579 111.7851 110.9716 107.8573 107.5645 108.044 110.3794 111.2163 110.3366 108.1838 108.3218 108.3132 110.3484 110.3489 111.2036 108.4096 108.2848 108.1579 123.5087 119.4783 117.013 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 8 8 9 9 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 1 1 4 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 3 3 3 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 2 12 13 4 10 1 12 13 1 12 13 1 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 10 1 10 1 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 27 -179.0761 60.1669 -58.4165 179.3549 -0.7551 62.6551 -177.8182 -56.986 -173.5831 -54.0564 66.7758 -55.84 63.6867 -175.481 -176.6663 63.7375 -56.2057 60.6545 -58.9416 -178.8848 -58.9529 -178.5491 61.5077 179.3009 59.1977 -61.4945 -57.0035 -177.1066 62.2012 62.4913 -57.6118 -178.304 -62.8773 117.2325 61.22 -118.6702 179.2136 -0.6766 62.5586 -57.5287 -177.7503 -61.7255 178.1871 57.9656 179.2827 59.1954 -61.0262 178.2323 -61.9794 58.047 -57.5252 62.2631 -177.7105 61.444 -178.7677 -58.7413 0.0333 180.0872 -180.092 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411600 0.000000 1.413243 1.531143 0.000000 2.444731 4.664548 3.435486 0.000000 1.382681 3.652505 2.299720 1.511187 0.000000 2.925182 1.530156 2.528353 4.769020 4.190274 0.000000 3.753293 1.527105 2.511576 5.868112 4.810464 2.509528 0.000000 2.991844 4.620840 3.543960 1.530224 2.508523 4.429928 5.646491 0.000000 2.992509 5.203972 4.281388 1.530109 2.508813 5.047073 6.600632 2.516813 0.000000 2.378239 4.300311 2.868332 2.508528 1.340567 5.170438 5.221418 3.552633 3.553003 0.000000 2.631470 1.097582 2.148960 5.056028 3.927014 2.132814 2.147482 5.288339 5.386627 4.472965 0.000000 2.077971 2.135058 1.096835 3.965991 2.596989 3.457458 2.675986 4.281109 4.918177 2.616152 2.471265 0.000000 2.068852 2.164192 1.098490 3.353705 2.557546 2.773888 2.769465 3.037122 4.425537 3.172052 3.060645 1.778945 0.000000 3.360529 5.599971 4.249060 1.098245 2.140099 5.817539 6.712596 2.132078 2.132139 2.605156 5.985469 4.588487 4.098396 0.000000 3.920753 2.174226 3.483127 5.829469 5.234757 1.095240 2.737084 5.481302 5.989611 6.175223 2.482558 4.288507 3.775168 6.890319 0.000000 3.309389 2.180416 2.789546 4.723172 4.361077 1.095398 2.795238 4.043588 5.167361 5.379213 3.059436 3.771257 2.584714 5.726523 1.772201 0.000000 2.625375 2.179835 2.795812 4.263622 3.868333 1.094912 3.470723 4.078561 4.250516 4.994878 2.467264 3.792222 3.149931 5.354908 1.766845 1.772064 0.000000 4.571214 2.172430 3.471021 6.760847 5.742604 2.746709 1.095189 6.511033 7.348492 6.214489 2.488075 3.683204 3.776879 7.663082 2.517878 3.136793 3.743290 0.000000 4.041487 2.173021 2.756316 6.175348 4.943641 3.469345 1.095131 6.128301 7.005519 5.070286 2.492869 2.459954 3.126163 6.911585 3.740669 3.806481 4.320413 1.768522 0.000000 4.101200 2.179070 2.783499 5.889324 4.998675 2.787398 1.095356 5.412115 6.765820 5.444737 3.070815 3.045711 2.590463 6.686369 3.109357 2.626696 3.806363 1.772093 1.772570 0.000000 2.760903 3.979383 3.215857 2.187945 2.816831 3.514251 5.041203 1.095730 2.784241 4.032332 4.687410 4.150484 2.742769 3.063750 4.518339 3.082104 3.149519 5.794610 5.680394 4.821330 0.000000 3.308402 4.657494 3.467149 2.178270 2.744647 4.669122 5.431931 1.095515 3.477061 3.494772 5.446667 4.052430 2.714588 2.494847 5.729922 4.161122 4.564895 6.374316 5.822351 5.049007 1.773175 0.000000 4.011602 5.639418 4.630219 2.171912 3.460040 5.280970 6.661671 1.095546 2.767589 4.443394 6.303038 5.375091 4.090481 2.447095 6.281446 4.815388 4.848577 7.487753 7.189196 6.369337 1.768609 1.768835 0.000000 4.010326 6.132010 5.225005 2.172603 3.460905 5.813027 7.499452 2.764969 1.095401 4.446207 6.384227 5.903967 5.222204 2.451037 6.732460 5.803228 4.991311 8.236225 7.961993 7.571181 3.126938 3.771149 2.563666 0.000000 2.754891 4.659705 4.033232 2.186908 2.811338 4.286783 6.119088 2.787608 1.095806 4.026262 4.794991 4.819336 4.267694 3.063381 5.140003 4.494491 3.373963 6.746960 6.641362 6.344717 2.606755 3.797754 3.138097 1.769721 0.000000 3.313879 5.621272 4.688208 2.177568 2.747225 5.649191 7.047093 3.476733 1.095640 3.496489 5.615557 5.151254 5.021100 2.491730 6.551940 5.929614 4.832440 7.788862 7.333014 7.341179 3.797055 4.326320 3.770974 1.769393 1.772384 0.000000 2.659315 4.100132 2.819788 3.506698 2.127496 5.228711 4.856451 4.458404 4.441846 1.084130 4.126707 2.195091 3.337740 3.688175 6.140877 5.563933 5.188161 5.820806 4.508614 5.212719 4.786611 4.324816 5.419623 5.407875 4.763105 4.297491 0.000000 3.365899 5.346357 3.872507 2.743532 2.114121 6.159624 6.210489 3.825858 3.827801 1.085264 5.556971 3.600710 4.000332 2.377865 7.191505 6.276072 5.951022 7.232135 6.025113 6.343367 4.538771 3.694433 4.536903 4.542643 4.535229 3.697007 1.847314 0.000000 2.1044731 0.7069723 0.6203202 -9.87872 -9.87617 -9.87526 -9.87210 -9.86934 -0.97664 -0.74381 -0.72132 -0.66620 -0.61785 -0.61255 -0.61144 -0.54184 -0.50559 -0.49457 -0.43790 -0.42730 -0.40953 -0.40278 -0.38461 -0.37078 -0.36231 -0.35989 -0.34273 -0.33290 -0.32927 -0.31861 -0.30328 -0.29441 -0.28961 -0.28583 -0.28276 -0.26732 -0.23314 -0.19355 -0.01051 0.07545 0.08615 0.10585 0.11529 0.11743 0.12316 0.12854 0.13527 0.13952 0.14825 0.15802 0.15931 0.16819 0.17345 0.18100 0.18572 0.19122 0.19586 0.19999 0.20344 0.21559 0.22085 0.22914 0.23739 0.23846 0.25517 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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 -18.76865 -9.94495 -9.93366 -9.90060 -9.89517 -9.87872 -9.87617 -9.87526 -9.87210 -9.86934 -0.97664 -0.74381 -0.72132 -0.66620 -0.61785 -0.61255 -0.61144 -0.54184 -0.50559 -0.49457 -0.43790 -0.42730 -0.40953 -0.40278 -0.38461 -0.37078 -0.36231 -0.35989 -0.34273 -0.33290 -0.32927 -0.31861 -0.30328 -0.29441 -0.28961 -0.28583 -0.28276 -0.26732 -0.23314 -0.19355 -0.01051 0.07545 0.08615 0.10585 0.11529 0.11743 0.12316 0.12854 0.13527 0.13952 0.14825 0.15802 0.15931 0.16819 0.17345 0.18100 0.18572 0.19122 0.19586 0.19999 0.20344 0.21559 0.22085 0.22914 0.23739 0.23846 0.25517 0.26149 0.27926 0.28512 0.28891 0.29867 0.30164 0.32584 0.32941 0.33329 0.34610 0.35450 0.36794 0.38484 0.39365 0.40780 0.41682 0.41759 0.44971 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13221 0.85948 0.93506 0.90639 0.98442 1.30096 1.19307 0.14009 0.43224 0.38606 1.17429 0.81415 0.72740 0.52367 0.85716 0.86863 0.90744 0.03228 0.04018 0.14348 1.17436 0.81408 0.74686 0.60889 0.79538 0.94788 0.87235 0.02955 0.15450 0.13582 1.17428 0.81412 0.72854 0.57624 0.88962 0.88392 0.87057 0.10769 0.08838 0.05882 1.17448 0.81391 0.77801 0.26361 0.79874 0.94723 0.77629 -0.13518 -0.06768 0.13532 1.17423 0.81432 0.72701 0.67608 0.92984 0.86899 0.92291 0.23361 0.13164 0.22651 1.17422 0.81431 0.72618 0.68198 0.89336 0.92055 0.90906 0.17458 0.21605 0.19356 1.17422 0.81429 0.72651 0.68657 0.92396 0.90387 0.89416 0.22463 0.19782 0.18077 1.17423 0.81432 0.72734 0.67918 0.92357 0.90848 0.88931 0.22591 0.20658 0.15886 1.17430 0.81424 0.74257 0.59859 0.92001 0.92525 0.82414 0.30302 0.12634 0.32810 0.51945 0.26408 0.52310 0.28206 0.52082 0.28880 0.51983 0.26654 0.51568 0.27266 0.51487 0.28697 0.51344 0.24342 0.51449 0.26269 0.51587 0.27070 0.51430 0.27783 0.51347 0.25473 0.51555 0.26590 0.51504 0.26389 0.51528 0.27064 0.51240 0.25699 0.51470 0.25881 0.51616 0.26107 0.51564 0.24677 -0.2794 0.1722 1.0927 1.1409 -59.9308 -63.7887 -66.2830 -1.0849 1.4782 -0.0216 3.4033 -0.4545 -2.9488 -1.0849 1.4782 -0.0216 12.4507 15.0658 -5.5658 2.6091 2.1318 -2.4199 0.3285 0.3317 -3.0276 1.0362 -1894.5738 -580.4899 -287.6740 17.7192 35.0818 1.4171 -3.7800 3.5194 -3.5055 -412.6768 -371.8583 -153.1470 1.1506 9.3962 3.2808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433708 0.000000 1.473119 1.536918 0.000000 2.406670 4.816820 3.788541 0.000000 1.405125 3.753761 2.466959 1.523318 0.000000 2.948792 1.545344 2.545445 5.044675 4.247701 0.000000 3.799900 1.547069 2.519514 6.204848 4.975889 2.555537 0.000000 2.953001 5.073143 4.315750 1.551986 2.536825 4.815296 6.541100 0.000000 2.937650 5.070307 4.312899 1.551564 2.537586 5.446180 6.480142 2.556141 0.000000 2.453465 4.388421 2.880197 2.557715 1.362931 5.055399 5.303698 3.606982 3.617667 0.000000 2.605323 1.108692 2.144317 4.809914 3.950203 2.168747 2.172741 5.173480 4.714472 4.749578 0.000000 2.115069 2.195728 1.110285 4.144190 2.751881 3.516779 2.728964 4.989074 4.503660 2.835067 2.519044 0.000000 2.118140 2.194531 1.111445 4.133673 2.742649 2.783986 2.831747 4.490974 4.978289 2.822917 3.082926 1.804030 0.000000 3.328368 5.761718 4.578765 1.107047 2.122068 6.043586 7.069482 2.172711 2.172831 2.614054 5.806335 4.798935 4.790183 0.000000 3.922631 2.196728 3.508542 5.969195 5.269320 1.105520 2.820513 5.669966 6.199520 6.123679 2.509328 4.366324 3.817248 7.009005 0.000000 3.410208 2.196508 2.835693 5.422925 4.521044 1.107636 2.805529 5.091933 6.084846 5.125972 3.097345 3.837931 2.620570 6.324008 1.788494 0.000000 2.586832 2.194814 2.775661 4.308413 3.800863 1.103511 3.517601 3.884379 4.701833 4.815025 2.524516 3.812640 3.083578 5.341788 1.792287 1.790200 0.000000 4.614587 2.192979 3.487027 7.005281 5.888903 2.785950 1.104908 7.222804 7.162323 6.335987 2.531053 3.754724 3.836147 7.936446 2.597635 3.120607 3.808594 0.000000 4.098854 2.210813 2.782300 6.429891 5.137531 3.527101 1.106297 7.004247 6.594282 5.309798 2.520036 2.527739 3.217285 7.220975 3.825413 3.838037 4.377840 1.787283 0.000000 4.165967 2.201318 2.789094 6.517734 5.199606 2.836234 1.107310 6.769039 7.026061 5.341233 3.102513 3.079343 2.647892 7.305837 3.213277 2.634383 3.838855 1.784768 1.791346 0.000000 2.666444 4.409975 3.963871 2.195878 2.813540 3.963698 5.920474 1.104327 2.819778 4.048562 4.467095 4.775973 4.236003 3.094737 4.718218 4.345060 2.947875 6.481229 6.487089 6.213744 0.000000 3.321897 5.333231 4.475032 2.207038 2.786770 4.965971 6.699744 1.105027 3.524728 3.552443 5.647472 5.207427 4.372190 2.520886 5.888219 4.998735 4.119265 7.431029 7.220561 6.746578 1.789486 0.000000 3.962513 6.058420 5.371281 2.196367 3.495273 5.741304 7.558741 1.105709 2.789315 4.517661 6.052532 6.004267 5.593202 2.519942 6.507877 6.065782 4.739121 8.190587 8.016042 7.833098 1.791598 1.792069 0.000000 3.948956 6.052770 5.367277 2.196210 3.496068 6.277015 7.503135 2.785911 1.105796 4.528218 5.660264 5.605545 5.991432 2.523111 6.970417 6.918937 5.426409 8.133665 7.657304 8.054525 3.151490 3.799540 2.561723 0.000000 2.643507 4.401260 3.954182 2.194875 2.809258 4.728358 5.844854 2.823481 1.104004 4.052556 3.903243 4.241883 4.758615 3.094167 5.358885 5.503339 3.989414 6.406301 6.020780 6.495160 2.637747 3.842339 3.163037 1.792397 0.000000 3.304706 5.336349 4.477338 2.206535 2.791637 5.986846 6.605406 3.524623 1.105068 3.573693 4.918602 4.390974 5.204901 2.517993 6.748589 6.640711 5.391437 7.338162 6.533358 7.190536 3.841688 4.382477 3.799858 1.791850 1.788964 0.000000 2.779524 4.133897 2.607784 3.565424 2.167471 4.958351 4.756726 4.514271 4.522238 1.093244 4.636858 2.367314 2.359560 3.706557 6.012313 4.919674 4.958093 5.841521 4.673391 4.671838 4.800202 4.382007 5.494978 5.503228 4.801158 4.399938 0.000000 3.425790 5.475408 3.972442 2.784129 2.125322 6.086200 6.386657 3.871421 3.889573 1.092612 5.800857 3.873675 3.858876 2.378193 7.161120 6.121500 5.765816 7.425714 6.355721 6.390216 4.554603 3.734326 4.609781 4.628500 4.565586 3.766823 1.863878 0.000000 2.1288405 0.6410533 0.5780916 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4454 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.71D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.044419874309 -428.146700019127 -0.102280144817 -428.345926120605 -0.199226101479 -428.345024235113 0.000901885493 -428.350603875108 -0.005579639996 -428.351145958201 -0.000542083092 -428.351160166692 -0.000014208491 -428.351161750329 -0.000001583638 -428.351257015367 -0.000095265038 -428.351257113670 -0.000000098303 -428.351257114158 -0.000000000488 -428.351257124148 -0.000000009990 -428.351257125532 -0.000000001384 -428.351257125595 -0.000000000063 -428.351257125595 0.000000000000 -428.351257126 15 4.266975486599e+02 -2.134143696715e+03 7.100575793981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09921201e-01 6.77538519e-02 4.29900231e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007709840 -0.019353965 -0.018288239 0.001413243 -0.007660097 0.000502242 -0.041804725 0.004543577 0.006441469 -0.000084659 -0.004005070 -0.001811111 0.030241353 0.001708884 0.002942800 0.001990093 -0.003253557 -0.003967877 -0.000953449 0.004644325 -0.000261647 -0.002305945 -0.002804162 0.005719610 0.002182950 -0.002705111 -0.006406353 0.005267189 0.015629987 0.000805893 0.000940115 0.004479643 -0.006403610 0.000285054 0.008501028 0.001862598 0.000912765 -0.002036911 0.008515198 0.002124757 0.007268780 0.000855530 -0.006121206 -0.003000895 -0.001832196 0.000758055 -0.002594112 0.007464510 0.005285992 -0.001523719 -0.002733980 -0.005137849 -0.002736531 -0.001863546 -0.001974658 0.007729149 0.001042868 0.000335104 -0.002354700 0.007170566 -0.004926807 -0.002971594 -0.002971867 -0.001853135 0.003036869 0.005926852 0.004882003 -0.004269715 0.001440426 0.005031955 -0.004535471 0.002214923 -0.005386141 -0.002068958 -0.001623568 0.001852406 0.003368638 -0.005007807 -0.005196064 0.005394204 -0.001560161 0.004531764 0.001569485 0.001826478 0.041804725 0.007666855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -428.369921267000 -428.370113719722 -0.000192452722 -428.370111151702 0.000002568020 -428.370114534963 -0.000003383261 -428.370208172071 -0.000093637108 -428.370208327664 -0.000000155593 -428.370208300270 0.000000027394 -428.370208423978 -0.000000123708 -428.370208430372 -0.000000006394 -428.370208430552 -0.000000000180 -428.370208430578 -0.000000000026 -428.370208431 11 4.260400386965e+02 -2.109882180429e+03 6.983577057734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13232 0.85937 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0.000015227 0.000014491 -0.000000879 0.000019457 0.000001612 -0.000005385 0.000002486 0.000002407 -0.000001082 -0.000046585 0.000056083 -0.000000962 -0.000035197 0.000014709 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000143418 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32440.inp" -scrdir="/scratch/" chk=000143418-Freq.chk nprocshared=8 mem=21GB #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 000143418 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000425 0.000103 0.075615 0.029388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.326031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.1142322842 136 312 136 40 40 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 28 28 28 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 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433707 0.000000 1.473118 1.536917 0.000000 2.406670 4.816820 3.788540 0.000000 1.405125 3.753761 2.466959 1.523317 0.000000 2.948792 1.545344 2.545446 5.044676 4.247701 0.000000 3.799900 1.547068 2.519514 6.204848 4.975889 2.555537 0.000000 2.953001 5.073144 4.315750 1.551986 2.536825 4.815297 6.541100 0.000000 2.937650 5.070307 4.312899 1.551564 2.537585 5.446180 6.480142 2.556140 0.000000 2.453466 4.388422 2.880197 2.557715 1.362932 5.055400 5.303698 3.606982 3.617667 0.000000 2.605322 1.108691 2.144316 4.809914 3.950202 2.168747 2.172741 5.173480 4.714471 4.749578 0.000000 2.115069 2.195728 1.110285 4.144190 2.751881 3.516780 2.728964 4.989074 4.503660 2.835067 2.519044 0.000000 2.118140 2.194531 1.111445 4.133673 2.742650 2.783987 2.831747 4.490975 4.978289 2.822918 3.082926 1.804030 0.000000 3.328368 5.761718 4.578764 1.107047 2.122068 6.043586 7.069482 2.172710 2.172831 2.614053 5.806334 4.798935 4.790183 0.000000 3.922631 2.196728 3.508542 5.969196 5.269320 1.105520 2.820513 5.669967 6.199520 6.123680 2.509328 4.366324 3.817249 7.009005 0.000000 3.410207 2.196508 2.835693 5.422924 4.521044 1.107636 2.805529 5.091933 6.084846 5.125972 3.097345 3.837931 2.620570 6.324007 1.788495 0.000000 2.586831 2.194814 2.775661 4.308413 3.800863 1.103511 3.517601 3.884379 4.701832 4.815025 2.524516 3.812640 3.083579 5.341787 1.792288 1.790200 0.000000 4.614586 2.192979 3.487027 7.005281 5.888903 2.785949 1.104908 7.222804 7.162323 6.335987 2.531053 3.754724 3.836147 7.936446 2.597635 3.120607 3.808594 0.000000 4.098854 2.210813 2.782301 6.429891 5.137531 3.527101 1.106298 7.004247 6.594283 5.309799 2.520036 2.527739 3.217285 7.220976 3.825413 3.838038 4.377841 1.787283 0.000000 4.165967 2.201318 2.789094 6.517734 5.199607 2.836234 1.107310 6.769039 7.026061 5.341233 3.102513 3.079343 2.647891 7.305837 3.213278 2.634383 3.838855 1.784768 1.791346 0.000000 2.666444 4.409975 3.963871 2.195878 2.813539 3.963698 5.920473 1.104328 2.819777 4.048561 4.467095 4.775973 4.236003 3.094736 4.718218 4.345059 2.947875 6.481229 6.487089 6.213744 0.000000 3.321897 5.333231 4.475031 2.207038 2.786770 4.965971 6.699744 1.105027 3.524727 3.552443 5.647471 5.207427 4.372190 2.520885 5.888219 4.998735 4.119265 7.431028 7.220561 6.746578 1.789485 0.000000 3.962514 6.058421 5.371281 2.196367 3.495272 5.741305 7.558741 1.105710 2.789314 4.517661 6.052532 6.004268 5.593203 2.519941 6.507877 6.065782 4.739121 8.190586 8.016043 7.833098 1.791598 1.792069 0.000000 3.948956 6.052770 5.367277 2.196210 3.496067 6.277015 7.503135 2.785911 1.105796 4.528218 5.660263 5.605545 5.991432 2.523111 6.970417 6.918937 5.426409 8.133665 7.657304 8.054525 3.151489 3.799540 2.561722 0.000000 2.643508 4.401261 3.954182 2.194875 2.809258 4.728358 5.844854 2.823482 1.104004 4.052556 3.903243 4.241883 4.758616 3.094167 5.358886 5.503339 3.989414 6.406302 6.020780 6.495161 2.637747 3.842339 3.163037 1.792397 0.000000 3.304706 5.336349 4.477338 2.206535 2.791637 5.986846 6.605406 3.524623 1.105068 3.573692 4.918602 4.390974 5.204901 2.517993 6.748589 6.640710 5.391437 7.338162 6.533358 7.190536 3.841687 4.382477 3.799857 1.791851 1.788964 0.000000 2.779524 4.133896 2.607783 3.565424 2.167472 4.958351 4.756725 4.514271 4.522238 1.093244 4.636857 2.367313 2.359560 3.706558 6.012313 4.919674 4.958093 5.841521 4.673391 4.671837 4.800202 4.382008 5.494979 5.503228 4.801159 4.399938 0.000000 3.425790 5.475408 3.972442 2.784128 2.125322 6.086201 6.386657 3.871420 3.889573 1.092612 5.800857 3.873675 3.858876 2.378193 7.161120 6.121500 5.765816 7.425714 6.355722 6.390217 4.554602 3.734326 4.609781 4.628500 4.565586 3.766822 1.863879 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,10,3,2,4,5,1/E:(1,2)(3,4)/CRV:5.3,9.3/rA:28OCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s2;s2;s4;s4;s5;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1288408 0.6410533 0.5780916 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= 4656 NPrTT= 22842 LenC2= 4454 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.71D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.078809363996 -428.172928247775 -0.094118883778 -428.360427986956 -0.187499739181 -428.360183803916 0.000244183040 -428.369627638239 -0.009443834323 -428.370128582369 -0.000500944130 -428.370147704478 -0.000019122109 -428.370149752516 -0.000002048038 -428.370196130684 -0.000046378167 -428.370196348827 -0.000000218143 -428.370196339054 0.000000009773 -428.370196361220 -0.000000022167 -428.370196364514 -0.000000003294 -428.370196364586 -0.000000000072 -428.370196364594 -0.000000000008 -428.370196365 15 4.260400987572e+02 -2.109882218236e+03 6.983576908301e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760424. IVT= 76230 IEndB= 76230 NGot= 2818572288 MDV= 2775097473 LenX= 2775097473 LenY= 2775078536 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692315. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 1.32D+02 7.68D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 3.97D+01 2.11D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 5.67D-02 2.82D-02. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 6.98D-06 2.67D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 2.48D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 6.33D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.537 -0.815 106.026 1.654 -4.918 85.013 157.813 -5.043 183.422 3.387 -19.067 135.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.300S 2017-07-19T10:42:11.000+02:00 -18.77911 -9.94903 -9.94319 -9.90540 -9.90384 -9.88670 -9.87709 -9.87521 -9.87456 -9.87301 -0.95504 -0.73925 -0.71449 -0.65575 -0.61897 -0.61286 -0.60500 -0.53883 -0.50498 -0.48791 -0.42672 -0.42215 -0.41363 -0.38615 -0.38007 -0.37536 -0.35803 -0.35177 -0.34203 -0.33274 -0.32786 -0.30638 -0.29924 -0.29615 -0.28854 -0.28568 -0.28072 -0.26568 -0.26476 -0.18585 0.00244 0.05819 0.08448 0.10214 0.11178 0.11661 0.12083 0.12909 0.13196 0.14175 0.14575 0.14977 0.15361 0.16111 0.16715 0.17141 0.18577 0.18790 0.18976 0.19858 0.19992 0.20634 0.21404 0.22033 0.23028 0.23157 0.23871 0.24944 0.27746 0.28291 0.28983 0.29077 0.30427 0.31758 0.32489 0.33405 0.34447 0.34735 0.35351 0.37619 0.38570 0.39050 0.40341 0.40616 0.41561 0.44470 0.46341 0.48245 0.48633 0.49459 0.51775 0.56520 0.57623 0.61025 0.64096 0.71749 0.81837 0.83803 0.84845 0.89737 0.93179 0.94387 0.95470 0.96760 0.98801 1.03259 1.04897 1.04965 1.06065 1.06630 1.08492 1.10743 1.11749 1.12776 1.13301 1.15226 1.17860 1.21186 1.21702 1.24453 1.25095 1.25776 1.30043 1.36225 1.45292 1.80576 22.39632 22.48954 22.58300 22.60080 22.62948 22.63501 22.67157 22.68199 22.70199 41.57527 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 O 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 -0.290952 -0.088290 -0.279396 -0.208936 0.529347 -0.690747 -0.698806 -0.696304 -0.697826 -0.766398 0.214870 0.207558 0.195989 0.207877 0.210584 0.198019 0.241414 0.221528 0.213388 0.205478 0.226707 0.220074 0.210938 0.209994 0.230606 0.219406 0.233296 0.220582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.290952 0.126580 0.124152 -0.001059 0.529347 -0.040730 -0.058412 -0.038585 -0.037820 -0.312520 0.00000 3.38788475e-01 1.05357220e-01 2.66772190e-03 1.15537442e+02 -8.15429966e-01 1.06025893e+02 1.65420366e+00 -4.91808194e+00 8.50128808e+01 -11.0399 -8.6409 0.0002 0.0003 0.0005 12.8190 42.0491 55.7238 85.3305 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 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 41.6217 55.6111 85.3292 98.7416 144.5638 199.0370 201.5671 203.0053 236.6165 244.9437 254.3554 272.5785 324.1477 362.3494 421.2964 432.4371 481.6884 579.3868 642.9820 694.0160 760.5088 829.9368 844.5462 879.0055 915.2701 920.4432 922.4428 929.8737 953.0529 955.8921 970.7790 1009.2570 1078.1377 1113.9707 1138.8862 1150.9545 1168.6759 1190.5152 1231.4914 1273.9543 1299.6341 1301.2071 1305.2510 1343.2167 1366.4279 1371.2320 1377.1843 1390.1330 1398.5530 1425.2998 1463.4124 1464.7497 1469.1331 1472.6965 1476.4274 1479.1835 1482.3336 1489.6456 1493.7716 1637.6885 2940.3840 2970.7063 2974.5682 2979.9394 2982.4515 2986.1062 3007.1581 3008.4343 3061.4864 3068.8941 3074.3767 3077.0554 3078.6562 3086.7734 3090.8802 3094.0951 3125.5848 3226.6253 2.4892 2.9028 3.5578 3.1189 2.4095 1.0870 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