Gaussian 09 GINC-KIMIK2069 CBGUSER 000273771 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.05636099999992 0 1 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2442.inp" -scrdir="/scratch/" chk=000273771.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273771 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 31 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 30.9737634 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 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 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 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 7 9 10 11 14 11 8 15 16 11 17 18 12 19 20 13 21 22 23 24 25 26 27 28 29 30 31 1.6526 1.6605 1.4755 1.8698 1.4572 1.4535 1.3767 1.4526 1.208 1.5171 1.1098 1.1122 1.5092 1.1179 1.1186 1.518 1.1077 1.1078 1.5179 1.1094 1.1087 1.0951 1.0975 1.1006 1.0971 1.0998 1.0977 1.0952 1.0952 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 11 1 1 1 8 8 15 7 7 7 11 11 17 2 2 2 12 12 19 3 3 3 13 13 21 5 5 6 9 9 9 23 23 24 10 10 10 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 9 10 14 8 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 6 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.4044 111.5657 105.4664 116.3234 98.7957 118.5538 117.2447 115.9954 117.1212 108.2998 109.7801 110.4546 111.4985 111.9167 104.8739 109.7102 111.562 113.0765 109.9966 107.2035 105.1146 103.9383 106.9719 111.3448 112.0088 111.8918 110.4193 110.9455 100.8863 110.3786 112.035 112.4772 109.5356 122.1131 108.418 129.4637 111.7037 111.506 110.6184 108.443 108.1246 106.229 110.9728 112.6486 111.4417 106.7904 107.5695 107.1404 110.3136 102.7406 108.7336 111.9725 110.81 111.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 14 14 11 11 11 1 1 1 15 15 15 16 16 16 7 7 17 17 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 11 11 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 10 10 10 8 15 16 8 15 16 8 15 16 12 19 20 13 21 22 6 8 29 30 31 11 17 18 11 17 18 11 17 18 5 6 5 6 5 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -41.7403 -168.1677 61.8439 -93.7573 29.642 157.6798 56.2892 178.2364 -66.5953 163.987 -74.0658 41.1025 -69.4967 52.4504 167.6188 153.807 -87.5438 33.1802 80.2717 -160.8668 -45.1007 1.2036 -178.0361 -46.9567 -166.4779 74.7496 -161.327 76.5224 -41.7143 77.7856 -44.3651 -162.6018 -39.3342 -161.4848 80.2785 -137.0934 43.7408 -14.0144 166.8198 99.7606 -79.4052 170.289 -68.1899 49.7924 55.1564 176.6774 -65.3403 -69.453 52.0681 170.0504 165.6145 -74.7053 45.756 53.7088 173.389 -66.1497 -70.1992 49.481 169.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 6743 LenP2D= 21400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.52D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00198 0.00228 0.00248 0.00452 0.00536 0.00577 0.00952 0.01810 0.02044 0.02671 0.03678 0.03833 0.04564 0.04871 0.05262 0.05387 0.05549 0.05608 0.05684 0.05725 0.05736 0.05779 0.05833 0.07152 0.08043 0.09317 0.09516 0.10206 0.10589 0.10986 0.11695 0.11903 0.12954 0.13263 0.13482 0.13963 0.15419 0.15911 0.15969 0.15998 0.16013 0.16021 0.16101 0.16169 0.16256 0.16421 0.19440 0.21227 0.21567 0.21860 0.21982 0.22116 0.22444 0.24707 0.25047 0.25428 0.25541 0.30449 0.30550 0.30816 0.31619 0.31724 0.31856 0.32388 0.32582 0.32714 0.32812 0.32868 0.32970 0.33639 0.33793 0.33943 0.34000 0.34085 0.34219 0.34231 0.34251 0.34377 0.35768 0.36653 0.37722 0.38857 0.41142 0.49769 0.58891 1.01162 RFO step: Lambda=-1.97518570D-09. 1 2 0.00021847 0.00000007 0.00000005 0.00000000 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 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 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 3.30604 3.29371 3.00502 3.52386 2.81609 2.82327 2.63322 2.80640 2.36689 2.90912 2.08407 2.08358 2.87536 2.08527 2.09536 2.88509 2.09688 2.09054 2.89468 2.08338 2.09102 2.09004 2.08438 2.08477 2.09057 2.08690 2.08670 2.08384 2.07594 2.08419 1.84992 1.93098 1.83986 2.01712 1.75251 2.05211 2.09489 2.05500 2.02074 1.93789 1.86306 1.89390 1.94582 1.94331 1.87663 1.93913 1.95013 1.93208 1.91019 1.87823 1.85070 1.85528 1.91005 1.90748 1.94056 1.95283 1.89694 1.95224 1.80297 1.89729 1.95324 1.94120 1.91149 2.15221 1.92698 2.20378 1.92175 1.92772 1.93129 1.89737 1.89530 1.88955 1.91511 1.93756 1.93631 1.88509 1.88782 1.90053 1.92276 1.82723 1.92379 1.94157 1.90618 1.94142 -0.70197 -2.90105 1.14642 -1.69083 0.45468 2.68120 1.11140 -3.04767 -1.02980 3.03044 -1.12863 0.88924 -1.04953 1.07459 3.09245 2.98198 -1.20395 0.87148 1.43926 -2.74026 -0.71101 0.01843 -3.10210 -1.05503 3.13912 1.04975 -2.98451 1.15980 -0.89865 1.22367 -0.91520 -2.97366 -0.87214 -3.01102 1.21371 -2.82560 0.33783 -0.66380 2.49963 1.33987 -1.77989 3.12831 -1.05918 1.03291 1.05093 -3.13656 -1.04447 -1.07380 1.02189 3.11399 3.06827 -1.13252 0.98327 1.05459 3.13698 -1.03042 -1.08969 0.99270 3.10849 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00010 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00014 -0.00012 -0.00015 0.00022 0.00019 0.00020 0.00017 0.00018 0.00015 0.00020 0.00021 0.00018 0.00018 0.00018 0.00016 -0.00001 0.00000 -0.00001 -0.00027 -0.00026 -0.00026 -0.00001 -0.00001 0.00061 0.00058 0.00060 -0.00015 -0.00016 -0.00015 -0.00017 -0.00018 -0.00017 -0.00012 -0.00013 -0.00012 -0.00016 -0.00015 -0.00014 -0.00013 -0.00017 -0.00016 0.00012 0.00012 0.00010 0.00010 0.00009 0.00008 0.00013 0.00012 0.00011 0.00015 0.00011 0.00013 0.00013 0.00009 0.00011 0.00016 0.00012 0.00014 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00009 -0.00013 -0.00010 0.00017 0.00020 0.00016 0.00003 0.00002 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00021 0.00021 0.00021 -0.00013 -0.00013 -0.00014 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 0.00010 0.00011 0.00011 0.00011 0.00010 0.00010 0.00011 0.00008 0.00007 0.00007 0.00006 0.00008 0.00006 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 0.00006 0.00005 0.00006 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 -0.00011 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00004 0.00000 0.00011 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00023 -0.00025 -0.00025 0.00039 0.00039 0.00036 0.00021 0.00020 0.00018 0.00023 0.00023 0.00021 0.00021 0.00021 0.00019 0.00019 0.00021 0.00020 -0.00040 -0.00039 -0.00041 0.00000 -0.00001 0.00061 0.00058 0.00060 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00002 -0.00003 -0.00002 -0.00007 -0.00008 -0.00007 -0.00007 -0.00010 -0.00010 0.00018 0.00016 0.00016 0.00016 0.00014 0.00014 0.00019 0.00017 0.00017 0.00019 0.00015 0.00018 0.00017 0.00013 0.00016 0.00021 0.00018 0.00020 3.30593 3.29370 3.00501 3.52383 2.81604 2.82325 2.63320 2.80641 2.36690 2.90911 2.08407 2.08358 2.87537 2.08527 2.09537 2.88509 2.09688 2.09054 2.89468 2.08338 2.09102 2.09004 2.08438 2.08477 2.09057 2.08691 2.08670 2.08384 2.07594 2.08419 1.84995 1.93095 1.83990 2.01713 1.75247 2.05210 2.09500 2.05504 2.02073 1.93790 1.86307 1.89392 1.94581 1.94332 1.87660 1.93913 1.95013 1.93210 1.91019 1.87822 1.85068 1.85530 1.91006 1.90749 1.94056 1.95282 1.89692 1.95230 1.80295 1.89729 1.95323 1.94117 1.91148 2.15222 1.92698 2.20377 1.92174 1.92770 1.93130 1.89737 1.89531 1.88955 1.91508 1.93756 1.93634 1.88507 1.88783 1.90053 1.92276 1.82722 1.92377 1.94160 1.90619 1.94141 -0.70221 -2.90130 1.14616 -1.69044 0.45506 2.68156 1.11161 -3.04746 -1.02962 3.03067 -1.12840 0.88945 -1.04932 1.07480 3.09264 2.98217 -1.20374 0.87168 1.43886 -2.74065 -0.71142 0.01843 -3.10210 -1.05442 3.13970 1.05036 -2.98457 1.15974 -0.89871 1.22361 -0.91527 -2.97372 -0.87217 -3.01104 1.21370 -2.82567 0.33775 -0.66387 2.49956 1.33977 -1.77999 3.12849 -1.05902 1.03307 1.05109 -3.13642 -1.04433 -1.07361 1.02207 3.11416 3.06846 -1.13237 0.98344 1.05476 3.13711 -1.03026 -1.08948 0.99287 3.10869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001006 0.000218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.003613e-09 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 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 7 9 10 11 14 11 8 15 16 11 17 18 12 19 20 13 21 22 23 24 25 26 27 28 29 30 31 1.7495 1.743 1.5902 1.8647 1.4902 1.494 1.3934 1.4851 1.2525 1.5394 1.1028 1.1026 1.5216 1.1035 1.1088 1.5267 1.1096 1.1063 1.5318 1.1025 1.1065 1.106 1.103 1.1032 1.1063 1.1043 1.1042 1.1027 1.0985 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 11 1 1 1 8 8 15 7 7 7 11 11 17 2 2 2 12 12 19 3 3 3 13 13 21 5 5 6 9 9 9 23 23 24 10 10 10 26 26 27 5 5 5 29 29 30 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 9 10 14 8 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 6 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.9925 110.6368 105.4163 115.5727 100.4115 117.577 120.0286 117.7428 115.7799 111.0327 106.7457 108.5126 111.4873 111.3437 107.523 111.1041 111.7341 110.6998 109.4457 107.6146 106.0372 106.2998 109.4378 109.2907 111.186 111.8891 108.6865 111.855 103.3024 108.7069 111.9125 111.2224 109.5201 123.3125 110.4076 126.2675 110.108 110.4505 110.6545 108.7113 108.5928 108.2633 109.7276 111.0139 110.9426 108.0075 108.1644 108.8925 110.1661 104.6923 110.2249 111.244 109.2162 111.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 14 14 11 11 11 1 1 1 15 15 15 16 16 16 7 7 17 17 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 11 11 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 10 10 10 8 15 16 8 15 16 8 15 16 12 19 20 13 21 22 6 8 29 30 31 11 17 18 11 17 18 11 17 18 5 6 5 6 5 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -40.22 -166.2182 65.6848 -96.8776 26.0512 153.6213 63.6787 -174.6185 -59.0031 173.6314 -64.6657 50.9497 -60.1337 61.5692 177.1846 170.8546 -68.981 49.9321 82.4637 -157.0053 -40.7379 1.0559 -177.737 -60.449 179.8584 60.1464 -170.9999 66.4518 -51.489 70.1112 -52.4372 -170.3779 -49.9702 -172.5185 69.5407 -161.8949 19.3563 -38.0329 143.2182 76.7688 -101.98 179.2388 -60.6868 59.1814 60.2139 -179.7117 -59.8435 -61.5241 58.5503 178.4185 175.7991 -64.8888 56.3371 60.4236 179.7357 -59.0385 -62.4347 56.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.05636099999992 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.652613 0.000000 1.660452 2.617918 0.000000 1.475530 2.588616 2.665929 0.000000 5.069205 5.394941 6.209132 5.579635 0.000000 4.630064 4.765674 5.298499 5.674441 2.263333 0.000000 1.869797 2.806303 2.683792 2.882844 3.536939 2.959987 0.000000 2.752982 3.135521 4.008858 3.428960 2.342258 2.460594 1.517055 0.000000 2.656948 1.457181 2.936580 3.902916 5.752927 4.565188 3.265809 3.698427 0.000000 2.643010 3.446707 1.453523 3.027511 7.532553 6.744777 4.032605 5.290235 3.881865 0.000000 4.096080 4.357190 5.077347 4.902470 1.376727 1.207966 2.474609 1.509248 4.530292 6.465325 0.000000 3.855789 2.343753 4.101247 4.835137 6.940228 5.828353 4.728114 4.973148 1.517957 4.679283 5.798852 0.000000 3.307854 3.393467 2.448332 3.690114 8.300323 7.429480 4.921243 5.976535 3.666719 1.517940 7.187410 3.960169 0.000000 6.420077 6.681831 7.433565 7.010374 1.452553 2.694691 4.773892 3.708266 6.851118 8.805902 2.414244 8.004881 9.586489 0.000000 2.476361 3.764016 3.014756 3.134801 3.713227 3.406109 1.109826 2.183396 4.290111 4.226899 2.895289 5.760819 5.371470 4.879489 0.000000 2.487265 3.096722 2.741075 3.766648 3.880130 2.596436 1.112163 2.190410 3.034524 4.190239 2.602878 4.546942 5.010787 4.897656 1.761334 0.000000 3.114048 3.703490 4.530322 3.294784 2.357905 3.309536 2.190379 1.117924 4.555461 5.655816 2.163683 5.744386 6.410706 3.807366 2.462256 3.109619 0.000000 2.819186 2.588824 4.194451 3.515353 2.914965 2.906185 2.209727 1.118565 3.148085 5.404417 2.127825 4.205824 5.809946 4.206906 3.119825 2.717491 1.775686 0.000000 3.095896 2.071893 3.572740 4.392997 4.980871 3.650053 3.067614 3.207585 1.107712 4.735167 3.741154 2.188942 4.713425 5.958659 4.146440 2.697912 4.194107 2.628566 0.000000 2.744831 2.127343 2.366037 4.096580 6.220153 4.812480 3.327310 4.154087 1.107760 3.294506 4.915954 2.187524 3.192265 7.279581 4.195707 2.883638 5.040066 3.865546 1.819446 0.000000 3.493225 4.361035 1.988117 3.981302 8.076036 7.115649 4.545430 5.941674 4.555157 1.109408 6.968120 5.396109 2.190553 9.267312 4.585728 4.520365 6.364435 6.173525 5.339867 3.757649 0.000000 2.776555 3.833082 2.112897 2.597704 7.602857 7.131209 4.237654 5.402611 4.591808 1.108717 6.683598 5.392278 2.195505 8.935569 4.264672 4.645327 5.548055 5.585381 5.400997 4.181695 1.811811 0.000000 4.760212 3.323127 4.827757 5.852635 7.412981 6.062259 5.393770 5.626654 2.175558 5.447304 6.229774 1.095144 4.704960 8.337803 6.433606 5.018189 6.499674 4.870944 2.522400 2.610463 6.023038 6.266777 0.000000 4.016583 2.669922 4.038671 4.822834 7.762957 6.712593 5.225836 5.650419 2.174879 4.267379 6.622985 1.097477 3.256591 8.902381 6.171593 5.116192 6.330776 4.953617 3.105661 2.500634 4.990775 4.976297 1.778836 0.000000 4.152749 2.504428 4.763512 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0 0 0 0 0 0 0 207.05636099999992 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749480 0.000000 1.742958 2.789050 0.000000 1.590186 2.747792 2.821236 0.000000 5.203374 5.553615 6.486292 5.657252 0.000000 4.687520 5.136448 5.422123 5.683424 2.329694 0.000000 1.864744 2.876179 2.773065 2.958287 3.727781 2.877509 0.000000 2.812066 3.326817 4.167056 3.460960 2.394886 2.477639 1.539442 0.000000 2.809047 1.490209 3.166046 4.116523 6.075499 5.212598 3.454250 4.038906 0.000000 2.773860 3.692995 1.494009 3.187879 7.804124 6.873898 4.142485 5.458058 4.165585 0.000000 4.186114 4.626018 5.279378 4.933732 1.393438 1.252502 2.524256 1.521574 5.013699 6.665478 0.000000 4.078188 2.414270 4.535736 5.113259 6.957351 6.349578 4.838674 5.132547 1.526722 5.290884 6.073364 0.000000 3.477727 3.696888 2.506454 3.866784 8.648567 7.788291 5.086140 6.256372 3.983184 1.531798 7.537816 4.726328 0.000000 6.564470 6.880185 7.711237 7.104634 1.485083 2.742728 4.946120 3.773256 7.221264 9.080877 2.438677 8.066985 9.962040 0.000000 2.424580 3.809958 2.956697 3.194248 4.012125 3.100452 1.102840 2.197702 4.421714 4.181675 2.878088 5.858160 5.379361 5.127884 0.000000 2.449202 3.050110 2.858922 3.838236 4.075757 2.627493 1.102581 2.195703 3.115947 4.345390 2.718006 4.548477 5.188575 5.094805 1.778811 0.000000 3.082994 3.807419 4.579389 3.192118 2.507460 3.271369 2.201279 1.103478 4.798817 5.687862 2.156568 5.823633 6.539948 3.964107 2.520567 3.116445 0.000000 2.936036 2.828918 4.417403 3.627063 2.771341 3.054432 2.192278 1.108819 3.499141 5.678527 2.136766 4.347113 6.218765 4.122839 3.111530 2.612894 1.767254 0.000000 3.119647 2.133667 3.541981 4.559573 5.378945 4.319513 3.111724 3.578686 1.109621 4.785398 4.272568 2.187832 4.859220 6.394234 4.113862 2.532770 4.509769 3.075944 0.000000 2.967775 2.129270 2.675498 4.328483 6.814028 5.686896 3.755652 4.677982 1.106265 3.528317 5.635505 2.194089 3.276597 7.937247 4.548626 3.317796 5.428578 4.339832 1.800461 0.000000 3.623041 4.618620 2.050727 4.127354 8.372813 7.215543 4.669574 6.105749 4.885492 1.102475 7.167167 6.069402 2.195978 9.562786 4.531324 4.737012 6.386336 6.438899 5.388648 4.103416 0.000000 2.846922 4.011234 2.125292 2.685357 7.762611 7.103592 4.282611 5.460928 4.806239 1.106518 6.745883 5.898748 2.190412 9.093216 4.192469 4.739830 5.472259 5.753015 5.423346 4.356602 1.804181 0.000000 4.946037 3.391427 5.162603 6.109290 7.558614 6.732221 5.521844 5.870600 2.171439 5.931518 6.630533 1.106003 5.313881 8.539695 6.524181 5.037658 6.668189 5.110581 2.531451 2.548588 6.580439 6.665617 0.000000 4.282070 2.664027 4.647138 5.082574 7.737162 7.233046 5.401346 5.775966 2.173537 5.098552 6.874613 1.103005 4.264992 8.932963 6.358048 5.244913 6.332528 5.022666 3.102837 2.533428 5.933169 5.658000 1.795152 0.000000 4.374904 2.654545 5.183866 5.261409 6.507958 6.219421 4.968638 4.922165 2.176276 6.022914 5.809817 1.103214 5.559229 7.597672 6.046882 4.786031 5.554989 3.977068 2.535924 3.107868 6.872929 6.497722 1.793989 1.787844 0.000000 4.449410 4.733991 3.456262 4.582745 9.648422 8.824892 6.082878 7.255930 5.056556 2.171241 8.560154 5.682036 1.106282 10.979117 6.278773 6.233554 7.456770 7.247951 5.956426 4.334726 2.538902 2.543777 6.238803 5.096665 6.516230 0.000000 3.203944 3.101609 2.818212 3.413647 8.311576 7.705552 4.979166 5.932441 3.610424 2.186136 7.307439 4.149121 1.104342 9.680860 5.425274 5.192074 6.152256 5.746818 4.598266 3.170069 3.112845 2.527021 4.885598 3.566429 4.862790 1.788517 0.000000 3.891687 3.825113 2.750364 4.622683 8.865018 7.790755 5.298984 6.511509 3.680096 2.185157 7.679129 4.350891 1.104236 10.104244 5.680632 5.170655 6.961146 6.409616 4.525490 2.775454 2.547599 3.109490 4.731555 3.951051 5.318071 1.790208 1.796833 0.000000 6.817234 7.354922 7.796842 7.373220 2.133212 2.725134 5.078199 4.142415 7.680439 9.153925 2.733474 8.669829 10.163676 1.102721 5.039590 5.198486 4.317808 4.718916 6.836066 8.279240 9.525035 9.158456 9.123729 9.531736 8.311161 11.155375 9.990588 10.311418 0.000000 7.257986 7.533011 8.530601 7.620922 2.059082 3.806133 5.761605 4.451711 7.982806 9.850970 3.314490 8.729493 10.706654 1.098543 5.944430 6.026515 4.431811 4.710079 7.214912 8.764904 10.391203 9.781175 9.251284 9.556592 8.159880 11.705301 10.350458 10.909615 1.816771 0.000000 6.833542 6.933212 7.904654 7.562504 2.134090 2.734551 5.212567 4.117680 7.058870 9.334977 2.732279 7.806588 10.120104 1.102905 5.537876 5.147774 4.545544 4.279430 6.138624 7.793303 9.805416 9.468360 8.153485 8.750588 7.322431 11.176358 9.843825 10.147326 1.798047 1.816825 0.000000 0.9678540 0.2633012 0.2348531 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 6643 LenP2D= 20923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1030.92341794801 -1030.80489644853 0.118521499481 -1031.23194726058 -0.427050812048 -1031.34648870305 -0.114541442471 -1031.44282375299 -0.096335049945 -1031.44881021249 -0.005986459495 -1031.44971043049 -0.000900218000 -1031.45008773003 -0.000377299539 -1031.45009508549 -0.000007355466 -1031.45008720394 0.000007881552 -1031.45008699446 0.000000209478 -1031.45008750463 -0.000000510173 -1031.45008755243 -0.000000047796 -1031.45008758328 -0.000000030848 -1031.45008758462 -0.000000001337 -1031.45008758465 -0.000000000033 -1031.45008758466 -0.000000000009 -1031.45008758 17 1.028375777051e+03 -4.672894862867e+03 1.490566359709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28967199e-01 -1.32088707e-01 9.76054953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 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 0.061127087 0.007752627 0.083502700 -0.005740011 -0.027651611 -0.002221046 -0.004537768 0.015915370 0.019290343 -0.025258826 0.022679353 -0.121679499 -0.001768447 0.001136057 -0.019088864 -0.000978248 -0.000112683 0.068584565 -0.007399956 0.006655739 0.006586858 0.006019746 -0.007729564 -0.012591941 -0.000262429 -0.015736621 0.009450080 -0.014025202 0.018501792 0.010556926 -0.002614014 -0.001720607 -0.059813069 -0.001827273 -0.007028999 0.002306591 -0.007623624 -0.006248818 -0.002958850 0.006118330 0.001460955 -0.003913012 -0.004313644 -0.003908556 -0.003105234 -0.004022835 -0.004609040 -0.005191283 -0.000255801 -0.001716906 0.010239963 -0.000777992 0.006210236 0.002992511 -0.000966081 -0.000142179 0.005056523 0.002279920 -0.000982570 -0.000820439 -0.006007792 -0.001550171 -0.005472822 -0.000425592 -0.001134786 0.001295458 0.000289044 -0.002321303 0.006698993 -0.003544123 0.003360049 0.000012919 0.003372014 -0.000893350 -0.000787878 -0.005022766 0.003378514 -0.000274343 0.002653537 -0.000928262 -0.003523367 0.000743622 0.000675990 0.005215161 0.003018092 0.001830973 0.004489642 0.006658489 -0.000771962 0.001394465 0.005092544 -0.004369669 0.003767947 0.121679499 0.020509699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.48388859840 -1031.48390208343 -0.000013485033 -1031.48390215398 -0.000000070547 -1031.48390212599 0.000000027991 -1031.48390220378 -0.000000077785 -1031.48390220484 -0.000000001064 -1031.48390220494 -0.000000000102 -1031.48390220498 -0.000000000038 -1031.48390220 8 1.027173170804e+03 -4.592489473296e+03 1.451310333336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 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0.05553 -0.01751 -0.00988 0.00205 0.00033 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 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 29 H 1S 2S 30 H 1S 2S 31 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74229 1.22724 0.95499 1.02577 1.03786 0.31320 1.83111 1.82673 1.83117 0.16494 0.16648 0.16440 0.58056 0.51726 0.58218 0.34684 0.29460 0.09759 1.13247 0.85934 0.93800 0.97005 1.29843 1.04703 1.04148 0.52198 0.37699 0.32431 1.13245 0.85937 0.93753 0.95795 1.04755 1.19483 1.14962 0.32882 0.45424 0.46515 1.13272 0.85904 0.96534 1.01416 1.19494 1.16978 0.94699 0.50843 0.48711 0.34864 1.13242 0.85926 0.95465 0.88897 0.97779 1.24181 1.19140 0.15706 0.45583 0.40042 1.13254 0.85915 0.97717 0.85656 1.30008 1.02490 1.04968 0.44147 0.36705 0.23433 1.17420 0.81424 0.70966 0.77982 0.83919 0.92984 0.93501 0.13136 0.23422 0.21393 1.17421 0.81421 0.72269 0.65467 0.84030 0.92509 0.92942 0.06463 0.15936 0.15616 1.17445 0.81425 0.74878 0.60630 0.95793 0.90685 0.70384 0.16898 0.08854 0.05236 1.17446 0.81424 0.74982 0.60216 0.70820 0.89575 0.96116 0.03685 0.12730 0.18546 1.17468 0.81397 0.80744 0.24972 0.86957 0.72516 0.82958 0.03845 0.16176 0.07283 1.17423 0.81436 0.72739 0.67722 0.92767 0.86238 0.92523 0.22497 0.11846 0.20526 1.17424 0.81442 0.72856 0.67285 0.88888 0.89773 0.93029 0.15210 0.17267 0.21953 1.17437 0.81433 0.75205 0.67412 0.70029 0.98037 0.94795 0.08138 0.20143 0.17764 0.50368 0.20245 0.50139 0.21107 0.50393 0.21588 0.50210 0.22991 0.51621 0.27829 0.51356 0.25788 0.51503 0.26025 0.51059 0.24818 0.50701 0.28636 0.50825 0.25799 0.50846 0.26080 0.50670 0.27568 0.50803 0.24348 0.50925 0.27400 0.50973 0.24594 0.51264 0.24949 0.50983 0.24804 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 P 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 1.294781 -0.510080 -0.527512 -0.627138 -0.259617 -0.242940 -0.761467 -0.440739 -0.222288 -0.255400 0.256833 -0.657172 -0.651255 -0.503926 0.293874 0.287540 0.280192 0.267992 0.205493 0.228558 0.224722 0.241231 0.206626 0.233758 0.230741 0.217617 0.248493 0.216747 0.244329 0.237871 0.242135 0.00000 3.62723676e-01 -3.38648067e-01 1.06458647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9220 -0.8608 2.7059 2.9854 -69.4514 -88.4191 -104.4286 -4.6332 -10.4289 -3.8289 17.9816 -0.9861 -16.9956 -4.6332 -10.4289 -3.8289 72.6339 -32.1651 -3.9779 -8.5986 -6.6014 -14.8580 -3.9049 -27.3026 -2.2913 -4.2156 -3606.3415 -1002.0723 -590.4547 -27.5297 18.6855 102.5099 106.0590 31.5939 119.6400 -877.9426 -922.3840 -268.3245 11.2205 17.1157 47.3397 0 -1031.4839022 7.568E-9 5.784E-6 13.368916,-0.7331355,-12.6357804,-3.4446823,-7.7536167,-2.8466881 C01 [X(C8H17O5P1)] 0.3627237 -0.3386481 1.0645865 @ -0.000003304 -0.000019912 -0.000003971 0.000000659 0.000023141 0.000002349 0.000008343 0.000014929 0.000001633 0.000005517 0.000006468 0.000009014 -0.000005643 -0.000002550 -0.000001359 0.000002726 -0.000002336 0.000012370 -0.000003377 -0.000003681 -0.000001178 -0.000000841 0.000002716 0.000002816 -0.000002593 -0.000006150 -0.000009649 -0.000001748 -0.000003768 0.000008899 0.000001770 -0.000008748 -0.000014076 -0.000000931 -0.000001004 -0.000007346 0.000000968 0.000005142 0.000004197 0.000003870 -0.000005753 0.000000429 0.000003086 -0.000000360 0.000005541 0.000002332 -0.000002592 0.000001647 -0.000000274 0.000001651 0.000000848 -0.000000528 -0.000000725 -0.000003850 -0.000001620 -0.000002718 -0.000003900 -0.000000625 -0.000001154 -0.000000041 0.000003954 0.000001554 0.000008705 0.000002152 0.000007509 0.000006732 -0.000004327 -0.000001595 -0.000006442 -0.000003696 0.000002839 -0.000006992 -0.000004538 -0.000000334 -0.000007226 0.000001777 0.000008035 0.000002489 0.000000062 0.000005987 0.000000921 -0.000000088 0.000003081 0.000001946 -0.000000267 -0.000006478 0.000001100 -0.000001585 -0.000004727 -0.000002916 -0.000001231 -0.000008467 -0.000002689 207.05636099999992 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000273771 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H17O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.05636099999992 0 1 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8787.inp" -scrdir="/scratch/" chk=000273771-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 000273771 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 31 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 30.9737634 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 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 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| 0.000226 0.000047 0.122777 0.031092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.495787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.5220510491 182 416 182 60 60 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 31 31 31 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 0 207.05636099999992 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749479 0.000000 1.742958 2.789049 0.000000 1.590187 2.747792 2.821236 0.000000 5.203375 5.553615 6.486292 5.657252 0.000000 4.687520 5.136448 5.422123 5.683424 2.329694 0.000000 1.864744 2.876179 2.773065 2.958287 3.727781 2.877509 0.000000 2.812066 3.326817 4.167056 3.460961 2.394886 2.477638 1.539442 0.000000 2.809046 1.490208 3.166045 4.116522 6.075499 5.212598 3.454250 4.038906 0.000000 2.773860 3.692995 1.494010 3.187879 7.804125 6.873899 4.142486 5.458059 4.165585 0.000000 4.186114 4.626017 5.279377 4.933732 1.393439 1.252502 2.524256 1.521573 5.013699 6.665478 0.000000 4.078188 2.414270 4.535736 5.113259 6.957351 6.349578 4.838674 5.132547 1.526723 5.290885 6.073364 0.000000 3.477727 3.696889 2.506455 3.866784 8.648567 7.788292 5.086140 6.256372 3.983185 1.531798 7.537816 4.726329 0.000000 6.564470 6.880185 7.711237 7.104634 1.485084 2.742728 4.946120 3.773256 7.221265 9.080878 2.438678 8.066985 9.962040 0.000000 2.424581 3.809958 2.956697 3.194248 4.012125 3.100452 1.102841 2.197703 4.421714 4.181675 2.878088 5.858160 5.379362 5.127885 0.000000 2.449202 3.050109 2.858921 3.838235 4.075758 2.627494 1.102581 2.195703 3.115947 4.345390 2.718005 4.548477 5.188576 5.094806 1.778811 0.000000 3.082994 3.807418 4.579389 3.192117 2.507460 3.271369 2.201279 1.103478 4.798817 5.687862 2.156568 5.823633 6.539948 3.964107 2.520568 3.116445 0.000000 2.936036 2.828918 4.417403 3.627063 2.771341 3.054432 2.192279 1.108819 3.499141 5.678527 2.136766 4.347113 6.218766 4.122839 3.111531 2.612895 1.767253 0.000000 3.119646 2.133667 3.541980 4.559572 5.378944 4.319513 3.111723 3.578685 1.109621 4.785398 4.272567 2.187833 4.859221 6.394233 4.113861 2.532770 4.509768 3.075943 0.000000 2.967775 2.129270 2.675498 4.328484 6.814029 5.686896 3.755653 4.677983 1.106265 3.528318 5.635505 2.194090 3.276597 7.937247 4.548626 3.317797 5.428578 4.339833 1.800461 0.000000 3.623040 4.618619 2.050727 4.127354 8.372813 7.215543 4.669574 6.105749 4.885491 1.102474 7.167166 6.069402 2.195978 9.562786 4.531324 4.737011 6.386335 6.438898 5.388647 4.103416 0.000000 2.846923 4.011234 2.125292 2.685357 7.762611 7.103592 4.282611 5.460928 4.806238 1.106518 6.745883 5.898748 2.190411 9.093217 4.192469 4.739830 5.472259 5.753015 5.423346 4.356602 1.804180 0.000000 4.946036 3.391427 5.162602 6.109290 7.558614 6.732221 5.521843 5.870600 2.171439 5.931519 6.630533 1.106003 5.313882 8.539695 6.524181 5.037658 6.668188 5.110581 2.531451 2.548588 6.580439 6.665618 0.000000 4.282070 2.664028 4.647138 5.082574 7.737162 7.233047 5.401346 5.775966 2.173537 5.098553 6.874613 1.103006 4.264992 8.932964 6.358048 5.244913 6.332528 5.022666 3.102838 2.533429 5.933168 5.658000 1.795152 0.000000 4.374903 2.654545 5.183865 5.261409 6.507958 6.219420 4.968638 4.922165 2.176276 6.022914 5.809817 1.103214 5.559229 7.597672 6.046882 4.786030 5.554988 3.977068 2.535924 3.107868 6.872928 6.497722 1.793988 1.787844 0.000000 4.449410 4.733991 3.456262 4.582746 9.648423 8.824893 6.082878 7.255930 5.056556 2.171241 8.560154 5.682036 1.106281 10.979117 6.278774 6.233554 7.456770 7.247952 5.956426 4.334726 2.538903 2.543777 6.238803 5.096665 6.516230 0.000000 3.203944 3.101609 2.818212 3.413647 8.311576 7.705552 4.979166 5.932441 3.610424 2.186136 7.307438 4.149121 1.104342 9.680860 5.425274 5.192073 6.152256 5.746818 4.598266 3.170070 3.112844 2.527021 4.885598 3.566429 4.862790 1.788517 0.000000 3.891687 3.825113 2.750364 4.622684 8.865018 7.790754 5.298984 6.511509 3.680095 2.185157 7.679128 4.350891 1.104236 10.104244 5.680632 5.170654 6.961146 6.409616 4.525490 2.775454 2.547599 3.109490 4.731555 3.951051 5.318071 1.790209 1.796833 0.000000 6.817234 7.354921 7.796841 7.373220 2.133212 2.725133 5.078199 4.142414 7.680439 9.153925 2.733474 8.669828 10.163676 1.102721 5.039590 5.198485 4.317807 4.718915 6.836064 8.279240 9.525034 9.158456 9.123728 9.531736 8.311160 11.155375 9.990588 10.311417 0.000000 7.257986 7.533011 8.530601 7.620922 2.059082 3.806133 5.761605 4.451710 7.982807 9.850971 3.314490 8.729492 10.706654 1.098543 5.944430 6.026515 4.431811 4.710079 7.214911 8.764905 10.391203 9.781176 9.251284 9.556593 8.159880 11.705302 10.350458 10.909615 1.816771 0.000000 6.833543 6.933212 7.904654 7.562504 2.134090 2.734551 5.212567 4.117680 7.058871 9.334978 2.732280 7.806588 10.120105 1.102904 5.537876 5.147775 4.545545 4.279431 6.138624 7.793304 9.805415 9.468361 8.153486 8.750589 7.322432 11.176359 9.843826 10.147326 1.798047 1.816825 0.000000 C8H17O5P 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 0 207.05636099999992 AuxInfo=1/0/N:12,13,14,9,10,8,7,11,6,4,5,2,3,1/E:(1,2)(4,5)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOO1OO1CCCCC3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s2;s3;s5s6s8;s9;s10;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9678541 0.2633012 0.2348531 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= 7503 NPrTT= 36929 LenC2= 6643 LenP2D= 20923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1030.94029389068 -1031.06442461640 -0.124130725716 -1031.03643871154 0.027985904861 -1030.42056780632 0.615870905215 -1030.42069722778 -0.000129421463 -1029.81729283143 0.603404396355 -1030.69429638460 -0.877003553170 -1027.99035078639 2.703945598210 -1031.21796222192 -3.227611435529 -1031.45351501308 -0.235552791159 -1031.47537781051 -0.021862797432 -1031.48235183845 -0.006974027938 -1031.48352288279 -0.001171044343 -1031.48388524405 -0.000362361257 -1031.48390304057 -0.000017796520 -1031.48390478747 -0.000001746902 -1031.48390536299 -0.000000575520 -1031.48390540426 -0.000000041273 -1031.48390540844 -0.000000004179 -1031.48390540871 -0.000000000264 -1031.48390540876 -0.000000000055 -1031.48390540872 0.000000000035 -1031.48390541 22 1.027173121355e+03 -4.592489117259e+03 1.451310039447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742846. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.62D-15 1.04D-09 XBig12= 1.58D+02 4.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.62D-15 1.04D-09 XBig12= 9.67D+01 2.38D+00. 93 vectors produced by pass 2 Test12= 7.62D-15 1.04D-09 XBig12= 2.82D-01 6.52D-02. 93 vectors produced by pass 3 Test12= 7.62D-15 1.04D-09 XBig12= 9.78D-05 9.68D-04. 53 vectors produced by pass 4 Test12= 7.62D-15 1.04D-09 XBig12= 5.86D-09 5.39D-06. 6 vectors produced by pass 5 Test12= 7.62D-15 1.04D-09 XBig12= 2.83D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.850 2.840 119.269 3.602 -3.351 109.095 202.119 5.410 189.808 6.423 -17.069 234.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.500S 2018-03-13T00:06:35.000+01:00 -76.48377 -18.81787 -18.78690 -18.78275 -18.77221 -18.73553 -10.04074 -9.95883 -9.95815 -9.95531 -9.93405 -9.93229 -9.89488 -9.89302 -6.45513 -4.67239 -4.67157 -4.66931 -1.01909 -0.95551 -0.94135 -0.92032 -0.86937 -0.74617 -0.69691 -0.68643 -0.67432 -0.62093 -0.57525 -0.56541 -0.51643 -0.50968 -0.46796 -0.46224 -0.45061 -0.43011 -0.42607 -0.42004 -0.41687 -0.40369 -0.38352 -0.38024 -0.37311 -0.36715 -0.35705 -0.35265 -0.34761 -0.33665 -0.32859 -0.32655 -0.32116 -0.31290 -0.29967 -0.27973 -0.26800 -0.24925 -0.24441 -0.23995 -0.23435 -0.22824 -0.05686 -0.03011 0.00551 0.03651 0.03957 0.05927 0.07110 0.07249 0.08955 0.09865 0.09978 0.10687 0.11628 0.12132 0.12754 0.14402 0.14714 0.15762 0.15882 0.16404 0.16652 0.17080 0.17581 0.18363 0.18483 0.18607 0.19435 0.20150 0.21390 0.21701 0.22100 0.23986 0.24697 0.25870 0.26350 0.26642 0.27326 0.27520 0.28242 0.29416 0.30451 0.30514 0.31336 0.32347 0.35288 0.37577 0.38056 0.38863 0.39171 0.41098 0.42750 0.43614 0.45162 0.47627 0.49616 0.49764 0.52864 0.58812 0.59903 0.64152 0.66463 0.67812 0.70193 0.73070 0.74812 0.77293 0.78898 0.79805 0.80214 0.81272 0.82725 0.84028 0.85779 0.86616 0.88554 0.90132 0.91836 0.94081 0.95703 0.98841 0.99665 1.01953 1.02937 1.03533 1.05164 1.06730 1.07195 1.07385 1.08191 1.08903 1.09904 1.10374 1.13121 1.15577 1.18776 1.22722 1.24527 1.28143 1.37283 1.53652 1.56451 1.62536 1.70250 1.73296 4.67715 4.73845 4.80888 6.29089 22.38424 22.47301 22.48852 22.49564 22.55436 22.61236 22.61785 22.63543 41.45147 41.48726 41.49338 41.53237 41.54558 166.66231 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 P 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 1.294640 -0.510077 -0.527449 -0.627086 -0.259563 -0.242858 -0.761556 -0.440689 -0.222195 -0.255256 0.256654 -0.657151 -0.651317 -0.503947 0.293901 0.287546 0.280200 0.267965 0.205462 0.228524 0.224705 0.241197 0.206617 0.233770 0.230733 0.217607 0.248509 0.216746 0.244350 0.237874 0.242146 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 P O O O O O C C C C C C C C 1.294640 -0.510077 -0.527449 -0.627086 -0.259563 -0.242858 -0.180110 0.107477 0.211791 0.210645 0.256654 0.013969 0.031545 0.220423 0.00000 3.47462849e-01 7.09514350e-01 -8.69297222e-01 1.56849757e+02 2.83962259e+00 1.19268712e+02 3.60161000e+00 -3.35107109e+00 1.09094836e+02 -24.1054 -0.0023 -0.0014 -0.0012 3.2736 7.7105 12.8001 13.8847 22.7038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.4283 12.6115 19.6343 25.5293 50.2399 63.1970 69.4986 102.1420 105.0774 131.3727 145.7727 165.9495 188.2751 194.9428 221.4741 242.4284 247.4411 278.6771 291.1139 331.5568 381.2423 406.2148 429.0052 459.1101 563.2666 587.2925 653.3819 671.4424 741.9123 780.1138 800.3754 807.9784 850.8213 861.9115 878.9261 947.6666 972.8273 1015.5424 1021.8573 1056.9906 1067.2079 1091.8761 1103.3587 1114.1588 1131.8003 1132.9454 1144.7678 1150.8035 1162.8826 1247.8960 1255.3027 1272.9551 1281.5911 1350.2404 1353.7968 1359.1242 1388.3631 1393.2706 1423.8014 1430.4369 1454.4024 1454.7596 1456.2519 1461.6952 1463.7405 1464.4667 1475.7801 1481.8196 1491.5906 1643.0298 2967.2141 2984.8350 2994.3882 2998.0633 3006.8846 3008.2518 3039.8944 3043.4930 3074.2728 3076.2840 3082.0378 3091.4683 3104.4897 3108.5334 3109.4370 3112.6201 3153.4856 2.3843 3.7652 2.8922 4.0225 3.2684 2.9663 3.1873 3.2583 1.0695 3.9962 3.2677 4.1221 3.5180 2.8636 1.7368 1.5335 1.7140 3.7108 4.1234 5.7363 4.1714 4.6772 4.5882 4.3325 3.0422 6.1822 4.9513 6.7221 5.2222 1.4041 1.1234 1.0940 5.1856 3.4119 3.7099 6.1121 1.9452 2.9988 2.9852 6.3011 3.8586 2.1407 2.1878 1.2669 1.6546 1.4331 1.5864 1.4415 1.9468 1.2656 1.1489 1.1109 1.1776 1.4846 1.2133 1.3590 1.2297 1.2418 1.1837 1.0916 1.0514 1.0828 1.0402 1.0485 1.0505 1.0672 1.0530 1.0511 1.0808 8.8880 1.0595 1.0355 1.0365 1.0654 1.0299 1.0615 1.1033 1.0587 1.0950 1.1024 1.0977 1.0983 1.1048 1.1017 1.1047 1.1035 1.1049 0.0005 0.0004 0.0007 0.0015 0.0049 0.0070 0.0091 0.0200 0.0070 0.0406 0.0409 0.0669 0.0735 0.0641 0.0502 0.0531 0.0618 0.1698 0.2059 0.3715 0.3572 0.4547 0.4975 0.5380 0.5687 1.2563 1.2454 1.7855 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