Gaussian 09 GINC-KIMIK2077 CBGUSER 000230518 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13114.inp" -scrdir="/scratch/" chk=000230518.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 000230518 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 14 15 15 16 16 17 5 11 11 5 12 13 7 8 11 18 19 9 10 14 9 20 10 21 22 23 15 24 16 25 26 27 28 17 29 17 30 31 1.4686 1.3802 1.2125 1.501 1.4027 1.4027 1.4056 1.404 1.4767 1.1052 1.1052 1.4063 1.4058 1.4924 1.3931 1.094 1.3938 1.0944 1.0884 1.0884 1.3976 1.0892 1.3976 1.0892 1.0988 1.0988 1.1014 1.3987 1.0888 1.3987 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 12 7 7 8 1 1 1 3 3 18 9 9 10 4 4 9 4 4 10 6 6 7 6 6 8 1 1 2 3 3 15 3 3 16 6 6 6 26 26 27 12 12 17 13 13 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 11 12 13 13 8 11 11 3 18 19 18 19 19 10 14 14 9 20 20 10 21 21 7 22 22 8 23 23 2 4 4 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 17 30 30 16 31 31 116.2865 120.0591 120.0596 119.8813 120.0154 118.3187 121.6659 104.0594 107.8436 107.8452 113.8578 113.8594 108.9472 119.6402 120.16 120.1954 119.9544 119.4202 120.6254 119.9299 119.4766 120.5935 120.2092 120.0148 119.7761 120.2508 120.0043 119.7449 120.7378 110.645 128.6172 119.9367 120.0706 119.9916 119.9366 120.0708 119.9915 112.5015 112.5023 110.6126 106.9034 106.9989 106.9918 120.1377 119.8658 119.9964 120.1378 119.8664 119.9958 119.9664 120.0168 120.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 5 5 12 12 12 13 13 13 5 5 13 13 5 5 12 12 8 8 11 11 7 7 11 11 7 7 8 8 10 10 14 14 9 9 14 14 9 9 9 10 10 10 4 4 20 20 4 4 21 21 3 3 24 24 3 3 25 25 12 12 29 29 13 13 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 11 11 5 5 5 5 5 5 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 18 19 2 4 1 18 19 1 18 19 15 24 15 24 16 25 16 25 9 20 9 20 10 21 10 21 1 2 1 2 7 22 7 22 8 23 8 23 26 27 28 26 27 28 6 22 6 22 6 23 6 23 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -179.999 58.7597 -58.7551 0.0148 -179.9902 -89.9642 27.1747 152.894 90.015 -152.8461 -27.1267 -179.3759 1.0023 0.6449 -178.977 179.3756 -1.0006 -0.6452 178.9787 0.0387 -179.9674 -179.9618 0.0321 -0.0378 179.9686 179.9627 -0.031 179.9745 -0.031 -0.0259 179.9685 -0.1186 179.85 -179.3593 0.6093 0.1196 -179.8505 179.36 -0.6101 -150.7898 -29.9754 89.6132 29.9737 150.7882 -89.6233 0.0398 -179.9289 -179.9539 0.0773 -0.0417 179.9285 179.9519 -0.0779 -0.2174 179.8999 179.4047 -0.4779 0.218 -179.8988 -179.4061 0.477 -0.2108 179.917 179.6717 -0.2005 0.2105 -179.9173 -179.6725 0.1997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 8515 NPrTT= 43764 LenC2= 7416 LenP2D= 24193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00752 0.00784 0.00866 0.01075 0.01531 0.01541 0.01744 0.01954 0.02015 0.02055 0.02070 0.02070 0.02083 0.02093 0.02095 0.02098 0.02104 0.02106 0.02114 0.02114 0.02117 0.02122 0.02124 0.05897 0.06191 0.06542 0.07155 0.07309 0.10456 0.13750 0.15477 0.15923 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16037 0.20547 0.21885 0.22000 0.22004 0.22312 0.22919 0.23523 0.24028 0.24976 0.25001 0.25004 0.25872 0.27724 0.28239 0.33058 0.33115 0.33178 0.33573 0.33638 0.33817 0.33895 0.34343 0.34381 0.34874 0.34910 0.34952 0.34955 0.34979 0.34998 0.35008 0.35697 0.41230 0.41610 0.41632 0.41654 0.44697 0.44897 0.45332 0.45610 0.45738 0.45879 0.46307 0.48400 0.49911 0.82248 RFO step: Lambda=-4.15680594D-07. 1 2 0.00070411 0.00000028 0.00000173 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.84040 2.65024 2.37751 2.84984 2.67925 2.67924 2.68129 2.68139 2.81316 2.08742 2.08739 2.68498 2.68457 2.86783 2.66045 2.06950 2.66243 2.06665 2.07219 2.07232 2.66926 2.07259 2.66927 2.07259 2.08615 2.08624 2.09308 2.67309 2.07044 2.67308 2.07044 2.07081 2.00934 2.10331 2.10322 2.07665 2.08437 2.06502 2.13379 1.87582 1.88116 1.88138 1.96683 1.96681 1.88821 2.06406 2.10941 2.10957 2.09710 2.06991 2.11616 2.09352 2.07964 2.11002 2.11225 2.08330 2.08763 2.11506 2.08214 2.08598 2.13762 1.95529 2.19028 2.10482 2.08486 2.09350 2.10484 2.08484 2.09350 1.94730 1.94713 1.93365 1.88899 1.87169 1.87166 2.09468 2.09358 2.09492 2.09467 2.09358 2.09493 2.09071 2.09624 2.09623 -3.13938 1.01947 -1.01494 0.00052 -3.14123 -1.56721 0.50276 2.64576 1.57002 -2.64320 -0.50020 3.13304 -0.00548 -0.00425 3.14041 -3.13308 0.00548 0.00422 -3.14041 -0.00076 3.13683 -3.13910 -0.00151 0.00072 -3.13685 3.13892 0.00135 3.14090 -0.00085 0.00265 -3.13910 0.00597 -3.13413 -3.11712 0.02596 -0.00602 3.13422 3.11707 -0.02588 -2.63628 -0.52101 1.56287 0.52430 2.63957 -1.55973 -0.00266 3.13744 -3.14014 -0.00004 0.00275 -3.13749 3.14024 0.00001 0.00180 3.14039 3.14030 -0.00429 -0.00172 -3.14034 -3.14027 0.00430 0.00076 3.13831 -3.13784 -0.00029 -0.00079 -3.13834 3.13782 0.00027 0.00025 -0.00027 -0.00018 -0.00002 0.00002 0.00002 0.00001 0.00005 0.00015 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00006 0.00001 0.00006 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 0.00000 0.00003 0.00002 0.00003 0.00004 0.00001 0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00004 -0.00002 -0.00002 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 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00030 -0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00004 -0.00011 -0.00004 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00007 0.00000 -0.00005 -0.00006 0.00002 -0.00004 0.00002 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00045 -0.00002 -0.00002 0.00003 -0.00007 0.00013 -0.00006 -0.00036 -0.00028 -0.00027 0.00036 0.00036 0.00013 0.00005 -0.00004 -0.00001 0.00004 -0.00007 0.00003 0.00008 -0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00008 0.00001 0.00007 0.00022 -0.00003 -0.00016 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00015 0.00017 0.00001 -0.00020 -0.00008 -0.00008 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00012 0.00006 0.00020 0.00019 -0.00018 0.00001 -0.00036 0.00036 0.00009 -0.00028 0.00044 0.00016 0.00015 0.00009 0.00008 -0.00016 -0.00015 -0.00009 -0.00008 0.00009 0.00004 0.00006 0.00001 -0.00009 -0.00004 -0.00006 -0.00001 0.00022 -0.00016 0.00019 -0.00019 -0.00002 -0.00006 -0.00002 -0.00006 0.00001 0.00006 0.00001 0.00006 0.00010 0.00007 0.00009 0.00010 0.00007 0.00009 -0.00003 0.00001 0.00002 0.00006 0.00004 0.00000 -0.00001 -0.00006 -0.00008 -0.00004 -0.00007 -0.00003 0.00008 0.00004 0.00007 0.00003 0.00007 -0.00001 0.00003 -0.00004 -0.00007 0.00001 -0.00003 0.00004 0.00062 -0.00055 -0.00012 -0.00010 0.00003 0.00002 0.00003 0.00008 0.00055 0.00000 -0.00001 0.00002 0.00007 -0.00009 0.00007 0.00003 0.00006 0.00000 0.00003 0.00003 0.00008 0.00002 0.00008 0.00002 0.00011 0.00010 0.00010 0.00007 0.00005 0.00007 0.00005 0.00004 -0.00037 -0.00005 -0.00006 0.00011 -0.00009 -0.00014 0.00023 0.00001 -0.00017 -0.00014 0.00003 0.00004 0.00022 0.00004 -0.00004 0.00001 0.00011 0.00002 -0.00012 0.00005 -0.00003 -0.00002 -0.00007 0.00003 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00014 -0.00012 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 0.00006 0.00004 0.00014 -0.00012 -0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00041 0.00047 0.00037 0.00001 0.00001 0.00026 0.00007 0.00041 0.00000 -0.00019 0.00015 -0.00050 -0.00019 -0.00024 0.00006 0.00050 0.00019 0.00024 -0.00006 -0.00008 -0.00003 0.00000 0.00006 0.00008 0.00001 0.00000 -0.00008 -0.00003 -0.00003 0.00006 0.00006 -0.00005 -0.00005 -0.00003 -0.00004 0.00005 0.00005 0.00004 0.00004 0.00033 0.00024 0.00028 0.00034 0.00025 0.00030 0.00006 0.00006 0.00001 0.00001 -0.00007 -0.00007 0.00001 0.00001 0.00029 0.00016 -0.00001 -0.00015 -0.00029 -0.00015 0.00001 0.00015 -0.00035 -0.00017 -0.00021 -0.00003 0.00035 0.00017 0.00020 0.00003 0.00115 -0.00085 -0.00014 -0.00016 0.00004 0.00004 0.00001 0.00012 0.00044 -0.00005 -0.00005 0.00001 0.00007 -0.00005 0.00012 0.00004 0.00013 0.00000 -0.00002 -0.00003 0.00010 -0.00002 0.00010 -0.00002 0.00007 0.00007 0.00008 0.00008 0.00003 0.00008 0.00003 0.00001 0.00009 -0.00007 -0.00008 0.00015 -0.00016 -0.00001 0.00017 -0.00035 -0.00045 -0.00041 0.00039 0.00040 0.00034 0.00009 -0.00008 -0.00001 0.00015 -0.00005 -0.00009 0.00013 -0.00008 -0.00005 -0.00009 0.00002 0.00007 -0.00011 0.00005 0.00006 0.00020 0.00010 -0.00030 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 0.00021 0.00020 0.00015 -0.00032 -0.00014 -0.00013 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00053 0.00053 0.00057 0.00020 -0.00016 0.00027 -0.00029 0.00077 0.00008 -0.00047 0.00059 -0.00033 -0.00004 -0.00015 0.00014 0.00033 0.00004 0.00015 -0.00014 0.00001 0.00001 0.00006 0.00007 -0.00001 -0.00003 -0.00007 -0.00009 0.00019 -0.00019 0.00025 -0.00013 -0.00006 -0.00011 -0.00005 -0.00010 0.00006 0.00011 0.00005 0.00010 0.00043 0.00030 0.00037 0.00044 0.00031 0.00038 0.00003 0.00008 0.00002 0.00007 -0.00003 -0.00008 0.00000 -0.00005 0.00022 0.00012 -0.00008 -0.00018 -0.00021 -0.00011 0.00008 0.00018 -0.00027 -0.00018 -0.00017 -0.00008 0.00027 0.00018 0.00017 0.00007 2.84155 2.64938 2.37737 2.84968 2.67929 2.67928 2.68130 2.68151 2.81360 2.08738 2.08734 2.68499 2.68463 2.86778 2.66056 2.06954 2.66256 2.06665 2.07217 2.07229 2.66936 2.07258 2.66937 2.07258 2.08623 2.08631 2.09316 2.67317 2.07047 2.67316 2.07047 2.07083 2.00942 2.10324 2.10314 2.07680 2.08421 2.06501 2.13396 1.87547 1.88071 1.88096 1.96721 1.96720 1.88855 2.06414 2.10933 2.10956 2.09725 2.06986 2.11607 2.09364 2.07956 2.10997 2.11216 2.08332 2.08770 2.11495 2.08219 2.08604 2.13781 1.95539 2.18998 2.10472 2.08492 2.09354 2.10474 2.08490 2.09354 1.94751 1.94733 1.93381 1.88867 1.87155 1.87152 2.09470 2.09358 2.09490 2.09469 2.09358 2.09491 2.09071 2.09623 2.09623 -3.13885 1.02000 -1.01437 0.00072 -3.14139 -1.56694 0.50247 2.64653 1.57010 -2.64367 -0.49961 3.13271 -0.00552 -0.00441 3.14055 -3.13275 0.00552 0.00437 -3.14055 -0.00075 3.13684 -3.13903 -0.00144 0.00071 -3.13689 3.13885 0.00126 3.14108 -0.00104 0.00290 -3.13923 0.00590 -3.13425 -3.11717 0.02586 -0.00595 3.13433 3.11712 -0.02578 -2.63585 -0.52071 1.56324 0.52474 2.63989 -1.55935 -0.00263 3.13752 -3.14011 0.00003 0.00272 -3.13756 3.14024 -0.00004 0.00201 3.14051 3.14022 -0.00447 -0.00194 -3.14045 -3.14019 0.00448 0.00048 3.13813 -3.13801 -0.00036 -0.00052 -3.13817 3.13799 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000040 0.002249 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.022549e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 14 15 15 16 16 17 5 11 11 5 12 13 7 8 11 18 19 9 10 14 9 20 10 21 22 23 15 24 16 25 26 27 28 17 29 17 30 31 1.5031 1.4024 1.2581 1.5081 1.4178 1.4178 1.4189 1.4189 1.4887 1.1046 1.1046 1.4208 1.4206 1.5176 1.4078 1.0951 1.4089 1.0936 1.0966 1.0966 1.4125 1.0968 1.4125 1.0968 1.1039 1.104 1.1076 1.4145 1.0956 1.4145 1.0956 1.0958 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 12 7 7 8 1 1 1 3 3 18 9 9 10 4 4 9 4 4 10 6 6 7 6 6 8 1 1 2 3 3 15 3 3 16 6 6 6 26 26 27 12 12 17 13 13 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 11 12 13 13 8 11 11 3 18 19 18 19 19 10 14 14 9 20 20 10 21 21 7 22 22 8 23 23 2 4 4 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 17 30 30 16 31 31 115.1266 120.5109 120.5056 118.9831 119.4255 118.3169 122.2573 107.4767 107.7828 107.7949 112.6908 112.6896 108.1864 118.2617 120.8605 120.8692 120.1552 118.5971 121.2473 119.9496 119.1546 120.8953 121.0228 119.3645 119.6126 121.1842 119.2981 119.5176 122.4766 112.0297 125.4937 120.5974 119.4535 119.9488 120.5985 119.4524 119.9489 111.5722 111.5622 110.7902 108.2313 107.2398 107.2381 120.0164 119.9534 120.03 120.0156 119.9535 120.0307 119.7886 120.1056 120.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 5 5 12 12 12 13 13 13 5 5 13 13 5 5 12 12 8 8 11 11 7 7 11 11 7 7 8 8 10 10 14 14 9 9 14 14 9 9 9 10 10 10 4 4 20 20 4 4 21 21 3 3 24 24 3 3 25 25 12 12 29 29 13 13 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 11 11 5 5 5 5 5 5 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 18 19 2 4 1 18 19 1 18 19 15 24 15 24 16 25 16 25 9 20 9 20 10 21 10 21 1 2 1 2 7 22 7 22 8 23 8 23 26 27 28 26 27 28 6 22 6 22 6 23 6 23 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -179.8731 58.4113 -58.152 0.0297 -179.979 -89.7946 28.8058 151.5907 89.9554 -151.4442 -28.6593 179.5101 -0.3139 -0.2437 179.9324 -179.5122 0.314 0.2416 -179.9322 -0.0434 179.7271 -179.857 -0.0865 0.041 -179.7285 179.847 0.0775 179.96 -0.049 0.152 -179.857 0.3418 -179.5726 -178.598 1.4875 -0.3447 179.5776 178.5951 -1.4827 -151.0477 -29.8516 89.546 30.0402 151.2363 -89.3661 -0.1524 179.7618 -179.9167 -0.0024 0.1573 -179.7648 179.9227 0.0006 0.103 179.9313 179.9261 -0.2456 -0.0987 -179.9284 -179.9241 0.2462 0.0434 179.8118 -179.7848 -0.0164 -0.0455 -179.8139 179.784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255125 0.000000 2.341074 4.117423 0.000000 2.349999 2.426011 4.670400 0.000000 1.468550 2.664422 1.501004 3.713549 0.000000 4.958776 5.108450 7.111087 2.802539 6.408522 0.000000 3.648655 2.914648 5.989718 1.405614 4.887417 2.426915 0.000000 2.702045 3.662386 4.709109 1.403991 4.168725 2.427609 2.433378 0.000000 4.772792 4.305377 7.082045 2.423220 6.118449 1.406291 1.393113 2.803546 0.000000 4.095826 4.842663 6.039229 2.422103 5.562123 1.405827 2.802561 1.393795 2.430940 0.000000 1.380161 1.212489 3.637300 1.476661 2.420061 4.278780 2.474979 2.515642 3.759575 3.786592 0.000000 3.171211 4.958571 1.402704 5.346456 2.515913 7.617032 6.671118 5.238093 7.688925 6.486517 4.438573 0.000000 3.171704 4.958612 1.402708 5.347203 2.515923 7.618886 6.672001 5.238885 7.690214 6.487769 4.438988 2.428104 0.000000 6.414947 6.577839 8.502235 4.294876 7.874255 1.492385 3.792616 3.793531 2.512716 2.512763 5.771058 8.951954 8.950098 0.000000 4.381383 6.308048 2.424344 6.491923 3.799346 8.545578 7.859455 6.165997 8.780816 7.306148 5.711275 1.397579 2.799031 9.793642 0.000000 4.381737 6.308078 2.424343 6.492537 3.799349 8.547229 7.860203 6.166671 8.781942 7.307260 5.711595 2.799029 1.397575 9.791953 2.422197 0.000000 4.876936 6.885592 2.799854 6.996884 4.300828 8.976924 8.392979 6.583605 9.281290 7.686101 6.252962 2.423319 2.423320 10.189956 1.398691 1.398695 0.000000 2.091112 2.611985 2.194631 4.027840 1.105193 6.752883 5.057516 4.648215 6.338188 6.017345 2.671416 2.708881 3.421278 8.226840 4.084824 4.587182 4.852158 0.000000 2.091129 2.611757 2.194646 4.027952 1.105187 6.753748 5.057802 4.648197 6.338719 6.017645 2.671406 3.421416 2.708746 8.224645 4.587302 4.084746 4.852189 1.798913 0.000000 4.014571 2.615629 6.303309 2.164057 5.025066 3.422886 1.093957 3.420580 2.165695 3.896444 2.666154 7.037498 7.038129 4.676660 8.312257 8.312789 8.883216 5.054126 5.054300 0.000000 2.336897 3.947102 3.928959 2.163553 3.703748 3.423521 3.421622 1.094374 3.897858 2.166318 2.734654 4.388683 4.389001 4.677375 5.192893 5.193163 5.553920 4.302500 4.302082 4.317756 0.000000 5.746722 4.976068 8.077992 3.409176 7.032655 2.166483 2.152083 3.891971 1.088425 3.418430 4.626115 8.698227 8.699207 2.722887 9.824241 9.825107 10.343795 7.184669 7.184950 2.490928 4.986277 0.000000 4.728200 5.787461 6.398361 3.407712 6.157155 2.165911 3.890933 2.152318 3.418385 1.088373 4.665057 6.735782 6.736579 2.722955 7.372943 7.373673 7.674494 6.676422 6.676312 4.984810 2.490755 4.319687 0.000000 3.272651 4.785671 2.164463 5.242183 2.723800 7.502126 6.476786 5.241028 7.500128 6.464546 4.345300 1.089166 3.415874 8.836927 2.159008 3.888150 3.409875 2.501856 3.745006 6.789431 4.518676 8.465757 6.780172 0.000000 3.273511 4.785753 2.164463 5.243555 2.723815 7.505495 6.478420 5.242457 7.502496 6.466803 4.346065 3.415868 1.089160 8.833609 3.888146 2.158999 3.409870 3.744797 2.501563 6.790606 4.519247 8.467566 6.781605 4.316907 0.000000 6.746922 7.195625 8.679740 4.826263 8.212153 2.165556 4.558766 4.061321 3.394858 2.689625 6.283572 8.992362 9.123870 1.098771 9.717890 9.839414 10.122261 8.570945 8.672591 5.514156 4.773942 3.719343 2.491702 8.872412 9.108009 0.000000 7.062362 6.942854 9.234158 4.826385 8.494322 2.165590 4.060227 4.559534 2.689258 3.394768 6.271478 9.655852 9.778584 1.098803 10.566934 10.678930 11.050379 8.736963 8.836837 4.773216 5.514853 2.491268 3.719369 9.445456 9.667355 1.765432 0.000000 6.866774 7.029995 8.921826 4.788724 8.313492 2.144189 4.282260 4.283235 3.035631 3.035811 6.237622 9.489636 9.219440 1.101375 10.296687 10.048831 10.561101 8.771292 8.554432 5.122965 5.123767 3.146934 3.147241 9.480258 8.993792 1.768591 1.768535 0.000000 5.193915 7.066716 3.410690 7.185532 4.671618 9.113128 8.526208 6.807329 9.396462 7.871998 6.470516 2.157344 3.887802 10.307795 1.088776 3.408938 2.159737 4.781617 5.533018 8.995598 5.845619 10.431862 7.876818 2.484214 4.976904 10.147472 11.049143 10.880314 0.000000 5.194456 7.066771 3.410691 7.186530 4.671628 9.115895 8.527446 6.808426 9.398347 7.873847 6.471029 3.887798 2.157344 10.304955 3.408931 1.088773 2.159731 5.532857 4.781490 8.996484 5.846059 10.433326 7.878048 4.976906 2.484214 10.353684 11.239044 10.460031 4.308239 0.000000 5.928101 7.968111 3.888396 7.985114 5.389360 9.824742 9.388085 7.472086 10.217521 8.493009 7.307572 3.409306 3.409305 10.971761 2.159764 2.159766 1.088546 5.920634 5.920667 9.919428 6.410377 11.291081 8.375646 4.308031 4.308025 10.829951 11.862338 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85927 0.94920 0.88985 0.97673 1.19869 1.26005 0.15016 0.39816 0.46804 1.13243 0.85924 0.97095 0.83945 1.31027 1.07804 1.02597 0.44134 0.19891 0.37528 1.17435 0.81393 0.75759 0.37555 0.84643 0.83217 0.92775 0.01113 0.00376 -0.23945 1.17429 0.81389 0.75344 0.44859 0.90636 0.91987 0.81072 -0.08501 -0.19128 0.23516 1.17437 0.81407 0.74559 0.69376 0.73557 0.88567 0.98759 0.03985 0.09855 0.26961 1.17442 0.81402 0.76416 0.35659 0.92010 0.92378 0.73765 -0.16424 -0.20160 0.20175 1.17438 0.81398 0.75495 0.54731 0.92246 0.96149 0.73492 0.03670 0.18633 0.22154 1.17438 0.81396 0.75494 0.55634 0.96397 0.92205 0.73196 0.15289 0.04020 0.21870 1.17435 0.81403 0.75152 0.53855 0.94255 0.91968 0.77070 0.19653 0.03980 0.24651 1.17435 0.81402 0.75139 0.53613 0.91908 0.94353 0.77012 0.01936 0.21521 0.24804 1.17451 0.81381 0.80608 0.18864 0.86698 0.88226 0.74675 0.07296 0.10121 0.16013 1.17437 0.81403 0.75481 0.53653 0.84866 0.84098 0.93555 0.15438 0.17158 0.16723 1.17437 0.81403 0.75481 0.53651 0.84870 0.84095 0.93555 0.15459 0.17137 0.16739 1.17416 0.81430 0.72452 0.72463 0.90238 0.92034 0.92872 0.18131 0.21712 0.23295 1.17439 0.81413 0.75650 0.50430 0.84621 0.83620 0.93909 0.12295 0.13806 0.09732 1.17439 0.81413 0.75649 0.50430 0.84619 0.83625 0.93906 0.12278 0.13837 0.09721 1.17439 0.81415 0.75666 0.51744 0.85616 0.84469 0.91813 0.19156 0.19793 -0.03379 0.51226 0.25500 0.51227 0.25499 0.51243 0.22180 0.51114 0.20991 0.51914 0.23923 0.51917 0.23981 0.51882 0.24088 0.51883 0.24092 0.51203 0.25838 0.51197 0.25853 0.50830 0.25117 0.51928 0.24938 0.51928 0.24939 0.51917 0.24695 -0.3264 -2.6326 -0.0694 2.6536 -79.6356 -101.1010 -95.1732 1.4542 0.3323 0.1109 12.3343 -9.1310 -3.2033 1.4542 0.3323 0.1109 -59.2387 -26.9487 -1.4124 2.0272 -37.5412 -1.3051 31.3637 4.2316 0.2075 -0.7189 -6234.6438 -1200.4209 -337.5303 -207.9334 4.7613 -1.7110 -2.7731 7.2995 2.0906 -1194.4493 -1145.7899 -246.1216 5.1632 -0.0672 -28.9250 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333365 0.000000 2.427962 4.212039 0.000000 2.397737 2.444152 4.817710 0.000000 1.503076 2.732696 1.508068 3.777190 0.000000 5.063444 5.153689 7.355575 2.852896 6.536912 0.000000 3.704334 2.900908 6.128621 1.418880 4.946038 2.462240 0.000000 2.773822 3.715735 4.929017 1.418930 4.276740 2.464921 2.450472 0.000000 4.847508 4.307775 7.263153 2.449936 6.202475 1.420828 1.407849 2.823274 0.000000 4.182709 4.890759 6.288989 2.448352 5.685632 1.420612 2.819429 1.408895 2.438926 0.000000 1.402444 1.258126 3.720798 1.488660 2.452809 4.340945 2.496636 2.546416 3.796262 3.828396 0.000000 3.273152 5.074336 1.417798 5.527484 2.540766 7.910328 6.847377 5.496440 7.913621 6.784453 4.546332 0.000000 3.274579 5.071930 1.417791 5.528360 2.540693 7.913364 6.847607 5.500806 7.915513 6.789968 4.545954 2.443014 0.000000 6.545718 6.644011 8.784246 4.370289 8.031168 1.517588 3.853555 3.855703 2.556149 2.556074 5.858243 9.289950 9.285707 0.000000 4.500332 6.443726 2.458466 6.710412 3.840521 8.903311 8.077517 6.474080 9.059125 7.671147 5.842199 1.412512 2.823873 10.206710 0.000000 4.501395 6.441840 2.458475 6.711162 3.840482 8.906048 8.077736 6.477829 9.060810 7.676071 5.841924 2.823893 1.412514 10.202877 2.447437 0.000000 5.005368 7.031157 2.841800 7.232500 4.349847 9.363752 8.629756 6.915069 9.583853 8.082278 6.394987 2.448502 2.448488 10.635541 1.414541 1.414534 0.000000 2.119805 2.660856 2.186246 4.073673 1.104617 6.858224 5.094497 4.737466 6.398337 6.119230 2.693182 2.718962 3.429400 8.361200 4.110593 4.612261 4.885383 0.000000 2.119952 2.657084 2.186219 4.072913 1.104602 6.858920 5.093295 4.739253 6.398438 6.121723 2.691457 3.429871 2.718266 8.355820 4.612565 4.110087 4.885294 1.789406 0.000000 4.047934 2.563000 6.388358 2.167958 5.047914 3.460268 1.095133 3.434984 2.186527 3.914402 2.672094 7.156215 7.155921 4.740988 8.466365 8.466135 9.053274 5.055130 5.053768 0.000000 2.407612 4.019873 4.180113 2.172862 3.829648 3.458519 3.437464 1.093624 3.916842 2.182502 2.762995 4.674483 4.682502 4.737167 5.528503 5.535335 5.914476 4.410260 4.414534 4.329779 0.000000 5.824057 4.967579 8.251272 3.441207 7.112201 2.179263 2.170287 3.919822 1.096558 3.434198 4.666119 8.915307 8.917774 2.759054 10.096198 10.098407 10.641125 7.237787 7.238523 2.517833 5.013373 0.000000 4.820737 5.850803 6.677675 3.439681 6.297252 2.178400 3.916045 2.170256 3.433845 1.096623 4.713311 7.067370 7.076107 2.757868 7.784921 7.792909 8.125283 6.795384 6.799973 5.010989 2.510787 4.342074 0.000000 3.361481 4.891486 2.177679 5.405287 2.744428 7.768853 6.636509 5.471404 7.703794 6.731128 4.442423 1.096768 3.436615 9.147339 2.178277 3.920661 3.442049 2.510055 3.750963 6.895864 4.767397 8.662022 7.074346 0.000000 3.363936 4.887032 2.177662 5.406866 2.744291 7.774335 6.636915 5.479187 7.707235 6.740995 4.441718 3.436609 1.096769 9.139669 3.920642 2.178281 3.442040 3.750134 2.508766 6.895305 4.781354 8.666519 7.089844 4.341933 0.000000 6.868930 7.262451 8.970346 4.890845 8.368495 2.180302 4.611171 4.111102 3.430374 2.721857 6.361479 9.344229 9.470358 1.103944 10.153129 10.269577 10.592286 8.706829 8.804073 5.570704 4.822059 3.753556 2.514394 9.194970 9.421516 0.000000 7.182054 6.986153 9.494513 4.891182 8.633309 2.180215 4.109039 4.614068 2.720905 3.430775 6.347087 9.974468 10.090395 1.103993 10.959936 11.065768 11.473804 8.852801 8.946684 4.826853 5.568558 2.513949 3.753367 9.739278 9.949241 1.788875 0.000000 6.994548 7.093957 9.201483 4.862601 8.467625 2.173277 4.343790 4.344864 3.083342 3.082004 6.322687 9.823237 9.556447 1.107611 10.707508 10.462879 11.008029 8.901806 8.684543 5.189163 5.183722 3.192693 3.189325 9.784546 9.303121 1.780525 1.780544 0.000000 5.313887 7.205678 3.449119 7.411561 4.716738 9.488426 8.755141 7.122898 9.689703 8.252104 6.605831 2.177383 3.919495 10.744852 1.095628 3.441094 2.180032 4.812676 5.562450 9.159562 6.182190 10.719789 8.307069 2.507092 5.016263 10.611330 11.468490 11.314366 0.000000 5.315481 7.202672 3.449125 7.412764 4.716674 9.492987 8.755495 7.128949 9.692497 8.260235 6.605391 3.919515 2.177387 10.738385 3.441100 1.095629 2.180035 5.561958 4.811937 9.159177 6.193041 10.723481 8.320366 5.016283 2.507099 10.808564 11.647625 10.900227 4.347710 0.000000 6.063251 8.122652 3.937626 8.237643 5.445675 10.245401 9.645575 7.824479 10.548130 8.921929 7.459866 3.441912 3.441901 11.459759 2.181010 2.181001 1.095828 5.961544 5.961447 10.107263 6.787084 11.618164 8.867171 4.347708 4.347702 11.348243 12.328852 11.815445 2.512513 2.512516 0.000000 1.0715143 0.1848843 0.1675020 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= 193 193 193 193 193 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 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= 8515 NPrTT= 43764 LenC2= 7330 LenP2D= 23852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.195336658293 -729.224687893027 -0.029351234735 -729.384527617780 -0.159839724753 -728.839618019571 0.544909598210 -729.442372213277 -0.602754193706 -729.489642723614 -0.047270510337 -729.491266585211 -0.001623861598 -729.491329973587 -0.000063388375 -729.491341719644 -0.000011746058 -729.491413260776 -0.000071541132 -729.491413166977 0.000000093799 -729.491413484670 -0.000000317693 -729.491413534119 -0.000000049450 -729.491413557188 -0.000000023068 -729.491413557731 -0.000000000543 -729.491413557786 -0.000000000055 -729.491413557791 -0.000000000005 -729.491413558 17 7.266233525665e+02 -3.831375125296e+03 1.309332162075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28432510e-01 -1.03573673e+00 -2.73023138e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000803789 -0.018992133 0.000017278 -0.008873887 0.068781564 -0.000134155 -0.002120705 0.013880351 -0.000022894 0.001341900 0.007471802 0.000030866 0.002285490 0.002022448 -0.000013689 -0.005708625 -0.003722897 0.001735876 -0.000718576 0.011141921 -0.000547448 0.012177133 -0.006871606 -0.000536742 -0.003006630 0.002047788 0.000031938 0.000947660 -0.002660695 0.000031191 0.000460192 -0.050899799 0.000243037 -0.001434342 0.001860499 0.004678429 -0.001439773 0.001852783 -0.004671392 -0.010807091 -0.007779365 0.000175530 0.002947370 -0.004087874 0.009722052 0.002939444 -0.004113775 -0.009712676 0.007553352 -0.007134197 0.000000406 0.002684376 0.001052324 -0.000844188 0.002694664 0.001055876 0.000834096 0.001473081 0.001154207 0.000096634 -0.000424176 0.001281647 0.000099776 -0.005028750 0.001198478 0.000351360 -0.000316934 -0.005154820 0.000347115 -0.001741148 0.002606633 0.003798268 -0.001748189 0.002600470 -0.003806781 0.001951647 -0.003305040 0.000964216 -0.002555848 0.002917315 0.000965697 -0.001941913 -0.001414128 -0.003833695 0.001922502 -0.001747653 0.004057519 0.001917992 -0.001758031 -0.004058732 0.003765995 -0.003284094 0.000001108 0.068781564 0.009971261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.499850209580 -729.500195431806 -0.000345222225 -729.500173156649 0.000022275157 -729.500199279977 -0.000026123329 -729.500257328255 -0.000058048278 -729.500256144862 0.000001183393 -729.500257779878 -0.000001635016 -729.500257741290 0.000000038588 -729.500257811461 -0.000000070170 -729.500257813674 -0.000000002213 -729.500257813767 -0.000000000093 -729.500257813779 -0.000000000012 -729.500257814 12 7.257765323369e+02 -3.794094683788e+03 1.291216328768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85922 0.95314 0.90406 0.96518 1.17975 1.25836 0.16744 0.39912 0.46863 1.13253 0.85916 0.97444 0.86034 1.30717 1.04581 1.02286 0.45555 0.21603 0.38838 1.17438 0.81398 0.75602 0.39240 0.84954 0.82208 0.91918 -0.00899 0.03502 -0.22729 1.17433 0.81392 0.75253 0.46864 0.89657 0.91461 0.80484 -0.09267 -0.19174 0.23805 1.17440 0.81408 0.74412 0.70057 0.73267 0.87308 0.98929 0.04267 0.10342 0.25116 1.17447 0.81405 0.76269 0.38633 0.90942 0.91517 0.73246 -0.15260 -0.19418 0.20504 1.17441 0.81400 0.75539 0.55682 0.91284 0.95961 0.73083 0.03422 0.18268 0.22278 1.17441 0.81399 0.75486 0.56424 0.95653 0.91603 0.73075 0.14751 0.05054 0.22386 1.17439 0.81406 0.75123 0.55113 0.93536 0.91288 0.76584 0.18668 0.03645 0.25098 1.17439 0.81405 0.75117 0.54855 0.91083 0.93696 0.76575 0.01328 0.20779 0.25218 1.17461 0.81384 0.80460 0.23942 0.85265 0.86478 0.73178 0.06486 0.08876 0.17315 1.17441 0.81405 0.75491 0.55083 0.85154 0.82370 0.92977 0.14508 0.17949 0.16232 1.17441 0.81405 0.75491 0.55088 0.85159 0.82366 0.92975 0.14535 0.17949 0.16234 1.17419 0.81433 0.72366 0.73136 0.89062 0.91653 0.92586 0.17680 0.21898 0.23211 1.17442 0.81415 0.75625 0.51694 0.84927 0.82158 0.93264 0.11330 0.15201 0.09443 1.17442 0.81415 0.75625 0.51693 0.84924 0.82159 0.93266 0.11308 0.15216 0.09449 1.17443 0.81417 0.75689 0.53095 0.86012 0.82831 0.91024 0.18591 0.20280 -0.03171 0.51161 0.25500 0.51158 0.25494 0.51078 0.22147 0.51158 0.21436 0.51562 0.24969 0.51568 0.25080 0.51545 0.24915 0.51545 0.24921 0.50969 0.26231 0.50963 0.26232 0.50580 0.25433 0.51583 0.25572 0.51583 0.25573 0.51570 0.25370 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.287344 -0.262262 0.473668 0.220917 -0.425457 0.447148 -0.343585 -0.332708 -0.378978 -0.374951 0.191536 -0.386104 -0.386428 -0.804420 -0.224976 -0.224968 -0.232125 0.233398 0.233474 0.267743 0.274062 0.234696 0.233524 0.235399 0.235341 0.228000 0.228057 0.239872 0.228445 0.228436 0.230592 0.00000 -4.98976089e-02 -1.05802027e+00 -2.34419160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1268 -2.6892 -0.0596 2.6929 -76.9113 -101.6832 -95.4979 1.6591 0.3556 0.1174 14.4528 -10.3190 -4.1338 1.6591 0.3556 0.1174 -56.4230 -22.9686 -1.6061 -1.3970 -41.9892 -1.7637 33.6775 5.2672 0.3396 -0.8641 -6622.8495 -1147.9487 -341.7231 -247.5067 8.7774 -12.3624 -2.6669 8.7018 2.5153 -1277.3378 -1228.8894 -241.5470 6.9200 0.0108 -35.6469 0 -729.5002578 8.307E-9 8.03E-5 10.7453178,-7.6719547,-3.073363,1.2335357,0.2644009,0.0872755 C01 [X(C15H14O2)] -0.0498976 -1.0580203 -0.0234419 @ -0.000450986 0.000005731 -0.000002381 -0.000042701 -0.000179188 -0.000012344 -0.000007658 -0.000028951 -0.000001137 -0.000065453 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-0.000011221 0.000009218 -0.000000649 0.000000479 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230518 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4498.inp" -scrdir="/scratch/" chk=000230518-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230518 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000455 0.000081 0.025248 0.005510 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.621203e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.6015872024 198 464 198 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333365 0.000000 2.427961 4.212039 0.000000 2.397737 2.444151 4.817710 0.000000 1.503076 2.732696 1.508069 3.777189 0.000000 5.063444 5.153688 7.355575 2.852896 6.536911 0.000000 3.704335 2.900908 6.128621 1.418880 4.946037 2.462240 0.000000 2.773822 3.715735 4.929017 1.418930 4.276740 2.464920 2.450472 0.000000 4.847508 4.307775 7.263153 2.449937 6.202475 1.420828 1.407849 2.823274 0.000000 4.182709 4.890759 6.288989 2.448352 5.685632 1.420611 2.819430 1.408896 2.438926 0.000000 1.402445 1.258126 3.720798 1.488660 2.452808 4.340945 2.496636 2.546416 3.796263 3.828397 0.000000 3.273151 5.074335 1.417797 5.527483 2.540766 7.910328 6.847377 5.496440 7.913621 6.784453 4.546332 0.000000 3.274579 5.071930 1.417791 5.528360 2.540693 7.913364 6.847606 5.500806 7.915513 6.789968 4.545953 2.443013 0.000000 6.545719 6.644011 8.784246 4.370289 8.031168 1.517589 3.853555 3.855703 2.556149 2.556073 5.858244 9.289950 9.285706 0.000000 4.500331 6.443726 2.458465 6.710412 3.840522 8.903310 8.077517 6.474081 9.059126 7.671147 5.842199 1.412512 2.823874 10.206710 0.000000 4.501394 6.441840 2.458475 6.711162 3.840483 8.906047 8.077736 6.477829 9.060810 7.676071 5.841923 2.823893 1.412514 10.202877 2.447437 0.000000 5.005368 7.031156 2.841800 7.232500 4.349847 9.363752 8.629756 6.915069 9.583853 8.082278 6.394987 2.448502 2.448488 10.635541 1.414541 1.414534 0.000000 2.119805 2.660855 2.186247 4.073672 1.104617 6.858223 5.094496 4.737466 6.398337 6.119230 2.693181 2.718962 3.429401 8.361200 4.110594 4.612261 4.885384 0.000000 2.119952 2.657084 2.186220 4.072913 1.104601 6.858920 5.093295 4.739254 6.398438 6.121723 2.691457 3.429871 2.718266 8.355820 4.612565 4.110087 4.885294 1.789406 0.000000 4.047934 2.563000 6.388359 2.167958 5.047914 3.460267 1.095132 3.434984 2.186527 3.914402 2.672094 7.156215 7.155921 4.740987 8.466365 8.466135 9.053274 5.055131 5.053769 0.000000 2.407612 4.019872 4.180113 2.172861 3.829648 3.458518 3.437464 1.093624 3.916842 2.182502 2.762995 4.674484 4.682502 4.737167 5.528504 5.535336 5.914476 4.410260 4.414534 4.329778 0.000000 5.824057 4.967579 8.251272 3.441207 7.112200 2.179262 2.170287 3.919822 1.096557 3.434197 4.666119 8.915307 8.917773 2.759054 10.096198 10.098407 10.641125 7.237786 7.238523 2.517832 5.013373 0.000000 4.820737 5.850802 6.677675 3.439681 6.297252 2.178399 3.916045 2.170256 3.433845 1.096623 4.713311 7.067370 7.076107 2.757867 7.784921 7.792909 8.125283 6.795384 6.799974 5.010988 2.510787 4.342073 0.000000 3.361481 4.891486 2.177679 5.405287 2.744429 7.768852 6.636509 5.471404 7.703794 6.731128 4.442423 1.096768 3.436615 9.147339 2.178276 3.920661 3.442049 2.510055 3.750963 6.895865 4.767397 8.662021 7.074346 0.000000 3.363936 4.887032 2.177662 5.406866 2.744291 7.774334 6.636914 5.479186 7.707235 6.740995 4.441718 3.436608 1.096768 9.139669 3.920641 2.178280 3.442039 3.750134 2.508766 6.895305 4.781354 8.666519 7.089844 4.341933 0.000000 6.868930 7.262450 8.970346 4.890844 8.368494 2.180302 4.611171 4.111102 3.430374 2.721856 6.361478 9.344228 9.470357 1.103944 10.153129 10.269576 10.592285 8.706828 8.804073 5.570703 4.822058 3.753556 2.514393 9.194969 9.421515 0.000000 7.182054 6.986152 9.494513 4.891182 8.633308 2.180215 4.109039 4.614068 2.720905 3.430775 6.347087 9.974467 10.090394 1.103993 10.959936 11.065768 11.473804 8.852800 8.946684 4.826852 5.568557 2.513949 3.753367 9.739277 9.949240 1.788875 0.000000 6.994548 7.093956 9.201483 4.862601 8.467625 2.173278 4.343790 4.344863 3.083342 3.082004 6.322687 9.823237 9.556447 1.107611 10.707508 10.462879 11.008028 8.901806 8.684543 5.189162 5.183721 3.192693 3.189325 9.784545 9.303120 1.780525 1.780544 0.000000 5.313886 7.205678 3.449119 7.411561 4.716739 9.488426 8.755141 7.122899 9.689704 8.252105 6.605831 2.177384 3.919496 10.744852 1.095628 3.441094 2.180033 4.812677 5.562450 9.159562 6.182191 10.719789 8.307069 2.507092 5.016263 10.611330 11.468489 11.314366 0.000000 5.315480 7.202672 3.449125 7.412764 4.716674 9.492987 8.755495 7.128949 9.692498 8.260235 6.605391 3.919515 2.177387 10.738385 3.441100 1.095628 2.180034 5.561958 4.811937 9.159177 6.193042 10.723481 8.320366 5.016283 2.507099 10.808563 11.647625 10.900227 4.347710 0.000000 6.063250 8.122651 3.937625 8.237643 5.445675 10.245401 9.645575 7.824479 10.548130 8.921929 7.459865 3.441912 3.441901 11.459759 2.181010 2.181001 1.095827 5.961544 5.961447 10.107262 6.787085 11.618163 8.867171 4.347707 4.347701 11.348242 12.328852 11.815444 2.512514 2.512515 0.000000 C15H14O2 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,8,5,6,3,4,11,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31OO1C3C3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;;s4;s4;s6s7;s6s8;s1s2s4;s3;s3;s6;s12;s13;s15s16;s5;s5;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0715143 0.1848843 0.1675020 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= 8515 NPrTT= 43764 LenC2= 7330 LenP2D= 23852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.215234972452 -729.196548428193 0.018686544259 -729.365035252449 -0.168486824256 -728.941944670442 0.423090582007 -729.469305079937 -0.527360409495 -729.497671484152 -0.028366404215 -729.500140853904 -0.002469369751 -729.500218233607 -0.000077379703 -729.500226774289 -0.000008540682 -729.500256311153 -0.000029536865 -729.500256369153 -0.000000057999 -729.500256470275 -0.000000101122 -729.500256536176 -0.000000065902 -729.500256563993 -0.000000027817 -729.500256564339 -0.000000000346 -729.500256564406 -0.000000000067 -729.500256564411 -0.000000000005 -729.500256564 17 7.257764968784e+02 -3.794094582326e+03 1.291216241681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024023. 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= 19701 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= 8.63D-15 1.04D-09 XBig12= 3.97D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.33D+02 3.05D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 5.34D-01 7.18D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.85D-04 1.57D-03. 66 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 3.82D-08 2.01D-05. 12 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 3.16D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 9.23D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.914 11.634 158.816 0.622 -0.192 116.282 365.985 39.849 335.787 1.210 -0.228 220.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1635.800S Thu Jan 4 07:34:49 2018 -18.79985 -18.75302 -10.02221 -9.95628 -9.92728 -9.92271 -9.92135 -9.91320 -9.91286 -9.91261 -9.91248 -9.91242 -9.91215 -9.91213 -9.90987 -9.90980 -9.89909 -0.99873 -0.92123 -0.78799 -0.78337 -0.72133 -0.70451 -0.68071 -0.68026 -0.64883 -0.62218 -0.55837 -0.55369 -0.55254 -0.53054 -0.50644 -0.47440 -0.46458 -0.43306 -0.42599 -0.41874 -0.41042 -0.39448 -0.39158 -0.38912 -0.37995 -0.37857 -0.37791 -0.36964 -0.35197 -0.34541 -0.32995 -0.32088 -0.31292 -0.31235 -0.30499 -0.30383 -0.29383 -0.25281 -0.23590 -0.23248 -0.23133 -0.22469 -0.21907 -0.08059 -0.05175 -0.04312 -0.04292 0.00712 0.05875 0.09009 0.09090 0.09548 0.09831 0.10454 0.11082 0.12666 0.13414 0.13509 0.14740 0.14895 0.15118 0.15487 0.16072 0.16436 0.16693 0.17139 0.18640 0.19167 0.20143 0.21698 0.22463 0.22864 0.23941 0.24203 0.24772 0.24964 0.26873 0.26937 0.27401 0.27897 0.29847 0.30108 0.30777 0.32193 0.32438 0.33240 0.33503 0.34001 0.34627 0.35183 0.35453 0.36419 0.36606 0.37061 0.37458 0.38441 0.39466 0.39549 0.39812 0.40140 0.40417 0.41257 0.41875 0.42585 0.42760 0.43719 0.44013 0.45046 0.47532 0.47844 0.49277 0.49843 0.51370 0.53886 0.54367 0.54929 0.60438 0.61521 0.61869 0.62585 0.62927 0.63712 0.65815 0.66480 0.68711 0.71769 0.72179 0.74425 0.74871 0.76936 0.79673 0.85494 0.86465 0.87933 0.88845 0.90161 0.91896 0.92311 0.93001 0.95060 0.96715 0.97574 0.99260 1.02642 1.03691 1.04530 1.05238 1.08161 1.08919 1.10024 1.10116 1.15930 1.17315 1.18991 1.23632 1.26551 1.28332 1.29590 1.31822 1.37522 1.46148 1.48582 1.67922 1.77540 22.27669 22.31549 22.48331 22.51578 22.54684 22.56760 22.57128 22.59495 22.63290 22.65156 22.66182 22.66791 22.70867 22.77145 22.77907 41.52173 41.56330 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.287342 -0.262254 0.473669 0.220883 -0.425473 0.447146 -0.343569 -0.332706 -0.378980 -0.374925 0.191528 -0.386093 -0.386418 -0.804425 -0.224978 -0.224969 -0.232113 0.233399 0.233476 0.267743 0.274064 0.234696 0.233524 0.235392 0.235334 0.228000 0.228057 0.239871 0.228443 0.228434 0.230586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.287342 -0.262254 0.473669 0.220883 0.041402 0.447146 -0.075826 -0.058642 -0.144285 -0.141401 0.191528 -0.150702 -0.151084 -0.108496 0.003464 0.003465 -0.001527 0.00000 7.18859061e-02 -1.05674262e+00 2.46060771e-02 2.33913623e+02 1.16343586e+01 1.58815559e+02 6.22121246e-01 -1.91981828e-01 1.16282383e+02 -6.5918 -4.7830 -2.9172 -0.0009 -0.0006 -0.0003 2.6407 18.2957 26.3119 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 -6.3252 17.9077 26.0607 41.1936 57.3978 85.4348 126.2908 147.6439 218.6100 240.8145 284.0634 322.9272 335.7020 339.9341 402.8332 406.8781 452.5131 478.7698 518.9144 564.0625 602.8348 617.2871 633.7825 678.9747 702.0378 738.9582 751.8202 760.0347 802.4421 846.3532 853.5203 858.6843 861.8768 880.7747 932.4898 946.3069 977.1158 983.3082 986.8180 991.0258 995.4324 997.3609 1009.8047 1026.7868 1046.7449 1051.2386 1088.6209 1122.0250 1173.2450 1184.6481 1188.2617 1190.7550 1223.2671 1227.7623 1242.6942 1306.3949 1325.2736 1353.6606 1376.9710 1386.0083 1395.4933 1410.3547 1440.4881 1469.3179 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