Gaussian 09 GINC-KIMIK2125 CBGUSER 000004437 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.2965999999999 -3 1 AuxInfo=1/0/N:22,20,19,17,18,14,21,16,13,15,10,11,12,7,8,9,4,5,6,3,2,1/E:(11,12,13)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:27SSSO1O1O1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;s2;s2;s2;s3;s3;s3;;s13;s1s13;s2;s14s16;s15s16;s14;s13;s3s19;s20s21;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7506.inp" -scrdir="/scratch/" chk=000004437.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004437 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 32 32 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 3 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 4 5 6 15 7 8 9 16 10 11 12 21 14 15 20 17 19 18 17 18 23 24 21 25 22 26 22 27 1.4679 1.4689 1.468 1.7576 1.4706 1.4721 1.4707 1.7462 1.4706 1.4719 1.4706 1.7463 1.4154 1.4043 1.4045 1.4044 1.4043 1.3951 1.3953 1.3918 1.0883 1.0852 1.3952 1.0883 1.3951 1.0837 1.3917 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 14 14 15 13 13 17 1 1 13 2 2 17 14 14 16 15 15 16 14 14 21 13 13 22 3 3 19 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 15 6 15 15 8 9 16 9 16 16 11 12 21 12 21 21 15 20 20 17 19 19 13 18 18 17 18 18 16 23 23 16 24 24 21 25 25 22 26 26 19 22 22 21 27 27 114.0166 114.9598 103.338 113.9162 105.3976 103.4514 113.6709 114.6368 103.7693 113.5752 105.8216 103.8817 113.6714 114.6341 103.7653 113.5807 105.8194 103.8835 119.2701 119.2736 121.4562 119.282 119.274 121.444 122.7951 116.521 120.6839 119.9539 120.0062 120.0398 120.6744 119.1465 120.1757 120.0498 121.3311 118.6191 120.6769 119.1491 120.1705 120.6852 123.6083 115.6611 119.9818 119.9612 120.057 120.0333 118.7387 121.2202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 20 20 14 14 20 20 14 14 15 15 13 13 19 19 13 13 17 17 1 1 13 13 2 2 18 18 2 2 17 17 14 14 25 25 13 13 26 26 3 3 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 14 14 14 14 15 15 15 15 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 13 18 13 18 13 18 17 18 17 18 17 18 19 22 19 22 19 22 17 19 17 19 1 18 1 18 22 26 22 26 16 23 16 23 21 25 21 25 16 24 16 24 14 23 14 23 15 24 15 24 3 22 3 22 21 27 21 27 20 27 20 27 69.9892 -109.9993 -170.0669 9.9445 -50.1843 129.8272 90.0054 -89.9691 -150.0554 29.9701 -30.1718 149.8538 90.0076 -89.9971 -150.0553 29.94 -30.1656 149.8297 -0.0003 -179.9906 179.9906 0.0003 -179.9973 -0.0092 0.012 -179.9999 0.0093 177.4505 -179.9999 -2.5588 0.0096 -179.316 179.9998 0.6741 -0.0098 -179.3276 -179.9999 0.6822 179.9983 -0.0682 0.0094 179.943 -179.984 -0.6653 -0.0095 179.3092 179.9744 0.0391 0.0 -179.9354 -179.9951 0.0097 -0.6841 179.3206 -0.0096 178.9822 -177.6454 1.3464 -179.9952 1.0385 0.0 -178.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 11935 NPrTT= 60505 LenC2= 9654 LenP2D= 30121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.03D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00133 0.00466 0.01581 0.01715 0.01757 0.01814 0.02001 0.02035 0.02043 0.02082 0.02097 0.02123 0.02133 0.02177 0.02292 0.02325 0.02364 0.11447 0.12832 0.12872 0.12981 0.13092 0.13245 0.13547 0.13634 0.15738 0.16002 0.16061 0.16346 0.19873 0.21977 0.22615 0.23345 0.23656 0.24421 0.24549 0.24631 0.24896 0.24998 0.25037 0.25056 0.25098 0.25163 0.25254 0.26005 0.26256 0.28436 0.30148 0.32062 0.34977 0.35044 0.35093 0.35305 0.35499 0.36070 0.38791 0.41762 0.42222 0.43630 0.44883 0.45569 0.45827 0.46032 0.46312 0.48293 0.49055 0.50654 0.84478 0.86524 0.86882 0.87208 0.87374 0.87744 0.88149 RFO step: Lambda=-1.18062728D-09. 1 2 0.00028297 0.00000007 0.00000007 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 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 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 3.12792 3.12236 3.12785 3.68351 3.12191 3.12191 3.13467 3.66392 3.12794 3.12768 3.12969 3.64133 2.75226 2.71593 2.71654 2.71388 2.71920 2.63190 2.62400 2.69513 2.07249 2.07006 2.62275 2.07211 2.64187 2.06760 2.69272 2.06885 1.98933 1.96251 1.84298 1.98924 1.81738 1.84283 1.97677 1.98427 1.84537 1.98484 1.84663 1.80515 1.96271 1.99236 1.83723 1.99091 1.83948 1.82045 2.04992 2.07267 2.16059 2.08219 2.08039 2.12061 2.10682 2.03089 2.14548 2.05039 2.09973 2.13306 2.09534 2.11682 2.07102 2.06038 2.08926 2.13355 2.08960 2.11063 2.08295 2.10807 2.06680 2.10831 2.08487 2.07073 2.12758 2.08806 2.11485 2.08028 1.03919 -2.10268 3.13980 -0.00207 -1.04296 2.09836 2.08063 -1.05916 -2.10107 1.04232 -0.00962 3.13377 2.12212 -1.01949 -2.08298 1.05860 0.01926 -3.12234 -0.00084 3.14119 3.14122 0.00007 -3.14057 0.00132 0.00053 -3.14077 -0.00034 3.14102 -3.14144 -0.00008 -0.00032 3.14129 3.14082 -0.00076 0.00022 -3.14024 -3.14092 0.00181 3.14130 0.00019 -0.00058 3.14150 -3.13864 0.00294 0.00112 -3.14049 3.13903 -0.00306 -0.00068 3.14042 3.14133 -0.00024 -0.00138 3.14023 0.00033 3.13991 -3.14103 -0.00144 3.14158 0.00195 -0.00003 -3.13965 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00010 -0.00007 -0.00010 -0.00007 -0.00010 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00062 -0.00060 -0.00063 -0.00061 -0.00061 -0.00059 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00005 0.00003 0.00000 0.00004 0.00003 0.00007 -0.00003 -0.00007 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00012 -0.00006 -0.00012 -0.00006 -0.00012 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00005 0.00006 0.00004 0.00005 0.00005 0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00010 -0.00004 -0.00007 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00011 0.00005 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00013 -0.00022 -0.00013 -0.00022 -0.00013 -0.00022 -0.00016 -0.00014 -0.00016 -0.00014 -0.00016 -0.00014 -0.00057 -0.00054 -0.00059 -0.00055 -0.00056 -0.00052 0.00003 0.00002 0.00000 -0.00001 -0.00015 -0.00006 -0.00012 -0.00003 -0.00001 -0.00005 -0.00004 -0.00007 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00014 0.00010 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00005 0.00002 0.00001 0.00006 0.00005 0.00010 -0.00003 -0.00008 0.00001 -0.00004 3.12795 3.12237 3.12782 3.68352 3.12191 3.12190 3.13468 3.66393 3.12795 3.12769 3.12969 3.64133 2.75227 2.71595 2.71654 2.71388 2.71920 2.63190 2.62400 2.69513 2.07249 2.07007 2.62277 2.07211 2.64187 2.06760 2.69271 2.06885 1.98932 1.96251 1.84299 1.98924 1.81738 1.84282 1.97676 1.98427 1.84537 1.98484 1.84663 1.80515 1.96271 1.99234 1.83725 1.99096 1.83944 1.82043 2.04992 2.07266 2.16060 2.08220 2.08039 2.12060 2.10682 2.03090 2.14546 2.05040 2.09974 2.13304 2.09535 2.11682 2.07102 2.06040 2.08925 2.13353 2.08962 2.11063 2.08294 2.10808 2.06681 2.10830 2.08486 2.07076 2.12756 2.08806 2.11484 2.08028 1.03906 -2.10290 3.13966 -0.00229 -1.04309 2.09814 2.08047 -1.05930 -2.10123 1.04218 -0.00978 3.13363 2.12154 -1.02003 -2.08357 1.05804 0.01871 -3.12287 -0.00082 3.14121 3.14122 0.00006 -3.14072 0.00126 0.00040 -3.14080 -0.00035 3.14097 -3.14147 -0.00015 -0.00031 3.14130 3.14083 -0.00074 0.00024 -3.14026 -3.14090 0.00178 3.14143 0.00028 -0.00053 3.14150 -3.13863 0.00294 0.00110 -3.14051 3.13899 -0.00305 -0.00069 3.14045 3.14134 -0.00027 -0.00132 3.14025 0.00034 3.13997 -3.14098 -0.00134 3.14155 0.00188 -0.00002 -3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001695 0.000283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.180324e-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 1 1 1 1 2 2 2 2 3 3 3 3 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 4 5 6 15 7 8 9 16 10 11 12 21 14 15 20 17 19 18 17 18 23 24 21 25 22 26 22 27 1.6552 1.6523 1.6552 1.9492 1.652 1.652 1.6588 1.9389 1.6552 1.6551 1.6562 1.9269 1.4564 1.4372 1.4375 1.4361 1.4389 1.3927 1.3886 1.4262 1.0967 1.0954 1.3879 1.0965 1.398 1.0941 1.4249 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 14 14 15 13 13 17 1 1 13 2 2 17 14 14 16 15 15 16 14 14 21 13 13 22 3 3 19 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 15 6 15 15 8 9 16 9 16 16 11 12 21 12 21 21 15 20 20 17 19 19 13 18 18 17 18 18 16 23 23 16 24 24 21 25 25 22 26 26 19 22 22 21 27 27 113.98 112.4438 105.5949 113.9748 104.1283 105.5863 113.2604 113.6905 105.7317 113.7229 105.804 103.4273 112.4552 114.1537 105.2653 114.0707 105.3946 104.3039 117.4519 118.7552 123.7929 119.3007 119.1975 121.5018 120.7117 116.3614 122.9268 117.479 120.3057 122.2153 120.0541 121.2851 118.6608 118.0511 119.7057 122.2433 119.7253 120.9304 119.3442 120.7836 118.4192 120.7972 119.4543 118.6441 121.9016 119.6368 121.1718 119.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 20 20 14 14 20 20 14 14 15 15 13 13 19 19 13 13 17 17 1 1 13 13 2 2 18 18 2 2 17 17 14 14 25 25 13 13 26 26 3 3 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 14 14 14 14 15 15 15 15 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 13 18 13 18 13 18 17 18 17 18 17 18 19 22 19 22 19 22 17 19 17 19 1 18 1 18 22 26 22 26 16 23 16 23 21 25 21 25 16 24 16 24 14 23 14 23 15 24 15 24 3 22 3 22 21 27 21 27 20 27 20 59.5413 -120.4746 179.897 -0.1189 -59.757 120.227 119.2114 -60.6854 -120.3824 59.7207 -0.5514 179.5517 121.5884 -58.4125 -119.3459 60.6532 1.1038 -178.8971 -0.0483 179.9772 179.9784 0.0039 -179.9415 0.0754 0.0303 -179.9527 -0.0195 179.9671 -179.991 -0.0044 -0.0184 179.9825 179.9555 -0.0436 0.0125 -179.9224 -179.9615 0.1036 179.983 0.0108 -0.0333 179.9945 -179.8307 0.1685 0.0641 -179.9368 179.8531 -0.1754 -0.0388 179.9327 179.9852 -0.0139 -0.0789 179.9221 0.0186 179.9036 -179.9676 -0.0827 179.9992 0.112 -0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2965999999999 AuxInfo=1/0/N:22,20,19,17,18,14,21,16,13,15,10,11,12,7,8,9,4,5,6,3,2,1/E:(11,12,13)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:27SSSO1O1O1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;s2;s2;s2;s3;s3;s3;;s13;s1s13;s2;s14s16;s15s16;s14;s13;s3s19;s20s21;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392538 0.000000 7.078755 7.890417 0.000000 1.467869 6.094792 7.127824 0.000000 1.468943 5.167434 8.371483 2.463250 0.000000 1.467982 6.295836 6.826220 2.475517 2.461943 0.000000 5.871243 1.470602 8.318936 6.839885 5.535675 6.525001 0.000000 5.304320 1.472058 8.921513 5.879458 4.781022 6.424522 2.463309 0.000000 6.431780 1.470728 7.714104 6.937989 6.401558 7.343866 2.475672 2.462069 0.000000 7.557824 8.319078 1.470639 7.336837 8.874503 7.505993 8.964188 9.241520 7.986412 0.000000 7.367419 8.921095 1.471926 7.439173 8.723742 6.842459 9.240975 9.913643 8.910615 2.463238 0.000000 7.793507 7.714410 1.470611 8.035464 8.957483 7.562883 7.986591 8.911270 7.408151 2.475567 2.461939 0.000000 2.781153 4.554895 4.554727 3.231260 3.892345 3.074301 5.108408 5.154950 5.111140 5.108426 5.154210 5.111180 0.000000 4.080139 4.037951 4.038163 4.516130 4.992222 4.414533 4.600029 4.956922 4.260937 4.600281 4.956722 4.261421 1.415369 0.000000 1.757607 4.022512 5.958908 2.536568 2.572549 2.538610 4.585435 4.297506 4.902162 6.468544 6.519025 6.468057 1.404263 2.432851 0.000000 3.998758 1.746238 6.437505 4.690514 4.167347 4.812413 2.536624 2.572546 2.538646 6.912053 7.372759 6.466142 2.808657 2.432754 2.414123 0.000000 4.544411 2.725649 5.173278 5.103836 5.086612 5.120720 3.361888 3.811060 2.886487 5.667592 6.209951 5.113023 2.433092 1.404373 2.788843 1.395261 0.000000 2.688017 2.723440 6.767910 3.494554 2.785234 3.645438 3.359706 2.930368 3.778857 7.254375 7.504618 7.045640 2.432663 2.808431 1.395134 1.391756 2.414112 0.000000 5.213579 5.172885 2.726027 5.503741 6.272383 5.327552 5.667142 6.209965 5.112282 3.362230 3.811130 2.887054 2.432926 1.404295 3.711957 3.723749 2.449880 4.212655 0.000000 3.101772 5.959273 4.022022 3.267740 4.482167 2.933824 6.468638 6.520064 6.468180 4.585256 4.296306 4.901787 1.404462 2.433066 2.450077 4.213047 3.712311 3.723875 2.788806 0.000000 5.381336 6.437147 1.746296 5.516016 6.642061 5.239473 6.911610 7.372882 6.465403 2.536632 2.572459 2.538638 2.808431 2.432663 4.212622 4.865360 3.723725 5.060336 1.395199 2.413906 0.000000 4.494072 6.768126 2.722870 4.543113 5.874568 4.193371 7.254409 7.505436 7.045513 3.359351 2.929239 3.778370 2.432852 2.808733 3.723848 5.060764 4.213036 4.865458 2.414251 1.395134 1.391737 0.000000 5.632465 2.871811 5.248174 6.160448 6.132609 6.174917 3.421999 4.151986 2.540368 5.705495 6.418776 4.919150 3.416672 2.155330 3.877101 2.158166 1.088303 3.401176 2.678492 4.585133 4.068533 4.844130 0.000000 2.819193 2.840512 7.841426 3.666590 2.337831 3.910915 3.397085 2.551901 4.101381 8.310925 8.540170 8.125622 3.423148 3.893459 2.167658 2.135806 3.388229 1.085249 5.297737 4.613827 6.123812 5.841236 4.284447 0.000000 6.183969 5.247706 2.872336 6.490331 7.145789 6.351045 5.705011 6.418631 4.918271 3.422412 4.152307 2.541241 3.416563 2.155291 4.584868 4.068603 2.678508 4.843845 1.088306 3.877070 2.158059 3.401228 2.445102 5.908424 0.000000 2.725520 6.628665 4.827101 2.739754 4.182662 2.344873 7.128160 7.012692 7.269450 5.325561 4.859834 5.826694 2.198134 3.440313 2.753388 4.903181 4.624108 4.141616 3.869706 1.083691 3.363991 2.104810 5.565541 4.858740 4.957676 0.000000 5.060989 7.835264 2.886784 4.972884 6.498142 4.575389 8.307696 8.526868 8.125443 3.433658 2.601359 4.147299 3.406952 3.895060 4.588986 6.115679 5.299251 5.821971 3.407062 2.141236 2.164564 1.086602 5.917702 6.747410 4.310145 2.387107 0.000000 0.3050107 0.1432518 0.1033202 -18.39658 -18.39344 -18.39219 -18.39211 -18.39179 -18.39171 -18.39065 -9.61770 -9.61728 -9.61133 -9.61010 -9.60849 -9.60846 -9.60788 -9.60690 -9.60269 -9.60153 -7.59284 -7.58847 -7.58699 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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0.000000 7.866459 9.105543 1.655098 7.942263 9.370733 7.448979 9.770889 10.173138 8.831804 2.751722 0.000000 8.323418 7.928575 1.656160 8.394080 9.622431 8.407765 8.901563 8.912174 7.258261 2.779587 2.778167 0.000000 2.954077 4.783733 4.765082 3.443414 4.192936 3.445055 5.474644 5.480209 5.397083 5.432468 5.435894 5.432982 0.000000 4.294924 4.218402 4.226791 4.795958 5.311121 4.797728 5.110998 5.121626 4.410881 5.115474 5.105141 4.474552 1.456434 0.000000 1.949228 4.217623 6.201110 2.876455 2.846372 2.876265 4.722845 4.720689 5.239908 6.826090 6.829237 6.802806 1.437210 2.473200 0.000000 4.196414 1.938865 6.636136 5.097887 4.407624 5.096382 2.867990 2.869345 2.829218 7.497459 7.481952 6.640069 2.845125 2.447029 2.417012 0.000000 4.769774 2.858639 5.379762 5.472826 5.374565 5.473217 3.888960 3.899119 2.989253 6.320582 6.301683 5.269381 2.496175 1.436121 2.821916 1.388561 0.000000 2.854840 2.929840 7.018655 3.897819 2.992027 3.895741 3.431851 3.425164 4.166156 7.747866 7.742104 7.337363 2.486237 2.868337 1.392741 1.426200 2.464472 0.000000 5.450351 5.358990 2.875649 5.743206 6.631877 5.746004 6.294560 6.309452 5.181902 3.912189 3.897674 3.044582 2.497283 1.438941 3.790270 3.770004 2.508502 4.307202 0.000000 3.267883 6.220290 4.205627 3.341162 4.815829 3.344383 6.868443 6.875277 6.766817 4.667742 4.685580 5.272637 1.437533 2.490401 2.535804 4.282122 3.800071 3.814429 2.849934 0.000000 5.575309 6.619465 1.926910 5.639540 6.983609 5.643056 7.482051 7.496644 6.554194 2.851719 2.854049 2.834211 2.838369 2.444853 4.274201 4.891843 3.766139 5.130239 1.387897 2.440290 0.000000 4.661457 7.004325 2.894098 4.585202 6.212462 4.588954 7.748797 7.759928 7.256928 3.361330 3.384182 4.155428 2.465372 2.854683 3.801947 5.117448 4.290666 4.951423 2.459044 1.398016 1.424926 0.000000 5.864737 2.909621 5.481540 6.536567 6.410151 6.537306 4.036341 4.050179 2.412517 6.499296 6.472592 5.033428 3.501735 2.213827 3.917908 2.142820 1.096715 3.443755 2.772693 4.699306 4.152085 4.958896 0.000000 2.911744 3.081035 8.096689 4.055389 2.423750 4.052221 3.275403 3.258852 4.584027 8.788630 8.784176 8.432195 3.469458 3.963697 2.156791 2.213827 3.461610 1.095429 5.402499 4.691214 6.196254 5.919209 4.349944 0.000000 6.444631 5.438849 2.962115 6.769629 7.523247 6.772859 6.439914 6.456827 4.922439 4.108564 4.082653 2.509888 3.500467 2.212435 4.681871 4.148539 2.767552 4.967606 1.096511 3.946046 2.149459 3.444211 2.579638 6.049756 0.000000 2.765361 6.837419 5.065964 2.658958 4.411102 2.662763 7.368439 7.372149 7.569545 5.352464 5.378267 6.266504 2.181903 3.476101 2.767366 4.916861 4.673713 4.155559 3.944038 1.094125 3.440334 2.172067 5.646632 4.846791 5.040170 0.000000 5.255156 8.090298 2.974895 4.989265 6.876359 4.994367 8.804247 8.814998 8.347515 3.115983 3.157593 4.498747 3.465335 3.949029 4.706722 6.192198 5.385118 5.938333 3.435498 2.176563 2.179602 1.094786 6.032722 6.856977 4.323728 2.524879 0.000000 0.2613071 0.1305562 0.0928833 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= 244 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 11935 NPrTT= 60505 LenC2= 9403 LenP2D= 28894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 240 240 240 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2251.72080028681 -2251.41088810785 0.309912178954 -2252.55780615152 -1.146918043665 -2251.52218476732 1.035621384194 -2252.96139255163 -1.439207784302 -2253.03209638961 -0.070703837979 -2253.04945339731 -0.017357007704 -2253.05418048259 -0.004727085277 -2253.05438297491 -0.000202492324 -2253.05444310370 -0.000060128793 -2253.05445163949 -0.000008535788 -2253.05445277683 -0.000001137339 -2253.05425062859 0.000202148238 -2253.05425063212 -0.000000003528 -2253.05425077143 -0.000000139308 -2253.05425097208 -0.000000200655 -2253.05425099408 -0.000000021992 -2253.05425099448 -0.000000000399 -2253.05425099451 -0.000000000032 -2253.05425099458 -0.000000000068 -2253.05425099458 -0.000000000006 -2253.05425099 21 2.251181237257e+03 -1.008061678133e+04 3.231509265876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916573. IVT= 215708 IEndB= 215708 NGot= 4160749568 MDV= 3636123556 LenX= 3636123556 LenY= 3636058599 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89499798e-01 5.02803592e-01 -2.88273048e-03 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 16 16 16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.014044620 -0.079052790 0.002427762 0.053537817 0.049030446 -0.004267313 -0.070956851 0.023677164 0.003794211 0.047440729 0.064286612 -0.162447934 -0.170755761 0.011087856 0.027964465 0.094282139 0.079049542 0.132692760 -0.036343497 -0.032957899 0.170129526 -0.130489049 0.075775766 -0.081204241 0.058313718 -0.144335741 -0.082211435 0.046900026 -0.016756806 -0.170409486 0.095837417 0.119927879 0.081653903 -0.001411006 -0.155043624 0.082354085 -0.001935415 0.017649847 0.000451942 -0.000291435 -0.006255225 0.000383420 -0.020203312 -0.054105765 0.001039228 0.055508233 0.016386664 -0.003655454 -0.014832247 -0.008286120 0.001926094 0.002624613 0.015969835 0.001388322 0.017662773 -0.002527213 -0.001952433 0.030403018 0.009686943 -0.004935724 -0.050494862 -0.004200751 0.004471747 -0.012953654 0.021084642 -0.002797837 -0.001700764 -0.005429240 -0.001859596 -0.004634552 0.005410238 -0.000679562 0.003307826 -0.004347164 0.001960748 -0.010160554 0.004098069 0.002176846 0.007300033 0.000176834 0.001605956 0.170755761 0.061834091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2253.32886960389 -2253.32889369582 -0.000024091923 -2253.32889244793 0.000001247880 -2253.32889411353 -0.000001665592 -2253.32889416413 -0.000000050599 -2253.32889417162 -0.000000007498 -2253.32889417166 -0.000000000036 -2253.32889417169 -0.000000000027 -2253.32889417165 0.000000000037 -2253.32889417 9 2.245673083335e+03 -9.772205040865e+03 3.080398107199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916573. IVT= 215708 IEndB= 215708 NGot= 4160749568 MDV= 3636123556 LenX= 3636123556 LenY= 3636058599 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -87.984042 -87.979769 -87.978497 -18.434267 -18.432006 -18.431900 -18.430496 -18.428448 -18.427678 -18.427654 -18.426976 -18.426888 -9.652602 -9.652309 -9.651328 -9.651139 -9.650456 -9.638569 -9.636164 -9.635928 -9.633612 -9.631935 -7.572616 -7.568315 -7.567035 -5.591738 -5.591609 -5.590410 -5.587474 -5.587282 -5.586119 -5.586092 -5.586078 -5.584831 -0.654982 -0.651333 -0.649823 -0.538544 -0.535472 -0.534761 -0.532500 -0.530854 -0.530660 -0.525311 -0.479601 -0.431442 -0.406366 -0.385997 -0.313988 -0.304364 -0.294486 -0.261491 -0.247783 -0.228128 -0.187318 -0.167170 -0.161361 -0.131521 -0.125694 -0.112594 -0.104861 -0.097587 -0.091198 -0.084793 -0.081341 -0.079439 -0.077391 -0.076025 -0.068787 -0.066054 -0.042714 -0.031647 -0.022135 0.012917 0.041914 0.064504 0.065754 0.068402 0.069766 0.071264 0.071379 0.073643 0.074529 0.077285 0.084705 0.085508 0.090216 0.090797 0.091732 0.094227 0.096281 0.106141 0.110223 0.111738 0.200384 0.223969 0.241291 0.247133 0.257750 0.259669 0.301770 0.302381 0.305687 0.317287 0.333411 0.338033 0.343542 0.343671 0.362098 0.373354 0.393575 0.408744 0.417235 0.442017 0.447596 0.456415 0.486079 0.492207 0.506961 0.515864 0.536711 0.541696 0.545107 0.575345 0.579192 0.589506 0.597904 0.615094 0.633162 0.638019 0.641992 0.642535 0.643021 0.651138 0.659418 0.676251 0.677845 0.685055 0.690031 0.697009 0.703452 0.713250 0.715799 0.724811 0.733881 0.757599 0.766209 0.782237 0.782603 0.810367 0.812388 0.817568 0.821211 0.833862 0.843891 0.852178 0.858278 0.869278 0.891490 0.897728 0.911002 0.917112 0.917239 0.920087 0.926330 0.928386 0.931839 0.945350 0.946849 0.956622 0.986366 1.008219 1.009979 1.022096 1.022567 1.044143 1.055597 1.056809 1.067876 1.075190 1.082603 1.083536 1.092890 1.101061 1.115142 1.116824 1.118951 1.121461 1.138276 1.145268 1.162716 1.174589 1.187392 1.224203 1.240809 1.246841 1.257033 1.280343 1.296766 1.333607 1.357043 1.384975 1.390955 1.408294 1.443054 1.473025 1.534632 1.583892 1.606933 1.628040 1.630669 1.644297 1.649279 1.681431 1.702420 1.723438 1.748611 1.914112 1.931864 1.939687 5.350847 5.352646 5.371168 5.382865 5.386752 5.395141 5.402861 5.408751 5.446104 7.567226 7.640628 7.690062 22.536999 22.758651 22.853968 22.865194 22.899580 22.978494 22.997682 23.018791 23.058725 23.081940 41.720816 41.723649 41.729363 41.736272 41.740519 41.750987 41.800893 41.807312 41.811029 191.782352 191.869836 191.927634 121.098987 121.098905 121.098990 29.120445 29.120950 29.120978 29.120156 29.120436 29.120762 29.120848 29.120816 29.120840 15.953614 15.953199 15.953895 15.953667 15.953727 15.954724 15.953242 15.953728 15.953046 15.954129 18.410762 18.410863 18.410807 17.475814 17.476423 17.479928 17.475564 17.476501 17.475980 17.480169 17.476256 17.480056 2.565480 2.565618 2.568527 2.840167 2.836710 2.854846 2.829479 2.855375 2.855382 1.526303 1.570411 1.662406 1.737804 1.747855 2.017165 2.140200 2.411779 2.102393 2.430145 2.386529 1.350865 1.565106 2.146934 1.650455 1.770786 1.687023 1.563235 1.604441 1.732254 2.328450 2.258279 2.473457 2.409259 2.366815 1.752422 1.992312 1.641948 1.494152 1.176811 1.154124 1.258116 1.879691 2.139094 1.994483 2.128900 2.133527 2.149868 2.139797 1.834101 2.134634 2.264829 2.197506 2.282524 2.213602 2.247834 2.243287 2.187714 2.444711 2.441776 2.447640 1.498296 1.551477 3.441515 3.481466 3.539452 1.554240 2.030946 3.064093 2.903828 2.868151 2.968150 3.020762 2.912535 3.028273 3.098039 2.863839 1.307449 1.294685 2.091963 1.613550 1.479239 1.628840 1.254640 1.734674 1.337322 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29.660913 29.706423 29.734764 57.410535 57.406423 57.408793 57.403188 57.410171 57.403343 57.405373 57.397523 57.391696 57.380852 105.859306 105.859717 105.858795 105.857618 105.857389 105.856018 105.852612 105.852253 105.851429 495.214772 495.312590 495.373873 2.245673083335D+03 PT6644.400S 2017-04-14T20:39:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S O O O O O O O O O C C C C C C C C C C H H H H H 1.140860 1.142375 1.141560 -0.668448 -0.666815 -0.666659 -0.678647 -0.667825 -0.679047 -0.682004 -0.680119 -0.678458 0.461082 0.540645 -0.428229 -0.247583 -0.472649 -0.276173 -0.453019 -0.332360 -0.250772 -0.297815 0.269122 0.321966 0.269141 0.289145 0.250724 -3.00000 -18.43190 -18.43050 -18.42845 -18.42768 -18.42765 -18.42698 -18.42689 -9.65260 -9.65231 -9.65133 -9.65114 -9.65046 -9.63857 -9.63616 -9.63593 -9.63361 -9.63194 -7.57262 -7.56831 -7.56704 -5.59174 -5.59161 -5.59041 -5.58747 -5.58728 -5.58612 -5.58609 -5.58608 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1.15999 1.16717 0.94811 0.51624 0.51807 0.38868 1.13279 0.85906 0.96608 1.00306 1.21896 0.82564 1.23522 0.54474 0.33188 0.54689 1.17435 0.81379 0.75359 0.46867 0.91650 0.90984 0.77809 -0.14833 -0.32469 0.20539 1.17437 0.81377 0.75406 0.44869 0.91617 0.90576 0.77514 -0.08114 -0.37571 0.22644 1.17450 0.81368 0.74102 0.68233 0.92214 0.81878 0.79636 0.07167 0.02780 0.25489 1.17451 0.81379 0.74686 0.63888 0.87635 0.87397 0.79057 -0.02640 -0.01617 0.24691 1.17435 0.81391 0.74910 0.58069 0.90810 0.96073 0.75305 0.08212 0.22134 0.24509 1.17437 0.81395 0.75176 0.57059 0.97418 0.89824 0.74442 0.23217 -0.07435 0.21601 1.17435 0.81390 0.74796 0.58364 0.90270 0.96000 0.75845 0.03106 0.25829 0.24759 1.17439 0.81396 0.75455 0.55654 0.90741 0.95781 0.74361 0.02618 0.20197 0.23912 1.17450 0.81384 0.74784 0.62232 0.83460 0.91927 0.79417 -0.02711 -0.00433 0.24275 1.17438 0.81404 0.75156 0.53567 0.94133 0.91114 0.76137 0.09573 0.02739 0.24799 0.50594 0.19883 0.50147 0.18093 0.50736 0.20401 0.50886 0.19885 0.51373 0.23961 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 S S S O O O O O O O O O C C C C C C C C C C H H H H H 1.004847 1.019858 1.016225 -0.653890 -0.650881 -0.653920 -0.656708 -0.656501 -0.666862 -0.664528 -0.664789 -0.664315 0.452796 0.442447 -0.303169 -0.119285 -0.488465 -0.301340 -0.477957 -0.375528 -0.117852 -0.260595 0.295232 0.317601 0.288627 0.292293 0.246660 -3.00000 7.06870336e-01 4.50616168e-01 -3.32278364e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7967 1.1454 -0.0845 2.1324 -395.5639 -275.6484 -187.1095 4.9216 4.8142 1.0052 -109.4566 10.4588 98.9977 4.9216 4.8142 1.0052 -283.5174 -56.5751 -0.9127 205.2860 231.3828 3.5507 2.0265 -14.0406 -4.0344 -8.0951 -14728.8108 -5978.9425 -645.8688 21.6396 192.1324 132.1633 30.0774 133.6462 33.3726 -3288.1299 -2125.3346 -1026.8731 14.8896 52.7549 -38.0197 0 -2253.3288942 6.027E-9 4.845E-6 -81.3782888,7.7758917,73.6023971,3.6591109,3.5792385,0.7473521 C01 [X(C10H5O9S3)] 0.4927879 0.3926813 -0.0238671 @ -0.000004792 -0.000004530 0.000010557 0.000007784 -0.000003527 0.000000487 0.000002676 -0.000003888 0.000004347 -0.000000185 0.000002917 -0.000006958 -0.000003484 -0.000002960 0.000000280 -0.000003435 -0.000001147 -0.000000031 0.000002110 -0.000003291 0.000002515 0.000000780 -0.000004481 0.000000842 0.000001538 -0.000000496 0.000000140 0.000002083 0.000007728 -0.000005664 0.000000418 0.000008084 -0.000002454 0.000000024 0.000003097 -0.000003133 0.000003841 0.000002100 -0.000001519 0.000006599 -0.000003228 0.000001571 -0.000011314 0.000002517 -0.000000001 -0.000007119 -0.000009441 0.000002675 -0.000000757 0.000000603 -0.000000658 0.000010503 -0.000001089 -0.000001399 -0.000012108 -0.000000854 -0.000001078 -0.000005265 -0.000000544 0.000000047 0.000011465 0.000019206 0.000000897 -0.000003991 -0.000007991 -0.000000903 0.000004022 -0.000000106 0.000001452 -0.000002726 -0.000004130 0.000001657 0.000002292 0.000000265 -0.000001379 -0.000001364 0.000001112 -0.000001712 0.000000405 0.000004073 -0.000000577 360.2965999999999 AuxInfo=1/0/N:22,20,19,17,18,14,21,16,13,15,10,11,12,7,8,9,4,5,6,3,2,1/E:(11,12,13)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:27SSSO1O1O1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;s2;s2;s2;s3;s3;s3;;s13;s1s13;s2;s14s16;s15s16;s14;s13;s3s19;s20s21;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000004437 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H5O9S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2965999999999 -3 1 AuxInfo=1/0/N:22,20,19,17,18,14,21,16,13,15,10,11,12,7,8,9,4,5,6,3,2,1/E:(11,12,13)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:27SSSO1O1O1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;s2;s2;s2;s3;s3;s3;;s13;s1s13;s2;s14s16;s15s16;s14;s13;s3s19;s20s21;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9515.inp" -scrdir="/scratch/" chk=000004437-Freq.chk nprocshared=8 mem=31GB #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 000004437 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 32 32 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000041 0.000014 0.040985 0.011324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.502941e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2192.8049498886 254 584 254 94 94 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 27 27 27 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 0 360.2965999999999 AuxInfo=1/0/N:22,20,19,17,18,14,21,16,13,15,10,11,12,7,8,9,4,5,6,3,2,1/E:(11,12,13)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:27SSSO1O1O1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;s2;s2;s2;s3;s3;s3;;s13;s1s13;s2;s14s16;s15s16;s14;s13;s3s19;s20s21;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.759894 0.000000 7.438444 8.216364 0.000000 1.655224 6.719036 7.372721 0.000000 1.652284 5.503490 8.891130 2.773596 0.000000 1.655187 6.714609 7.376624 2.751603 2.773484 0.000000 5.988913 1.652043 9.116994 7.243512 5.492490 6.690112 0.000000 5.980656 1.652043 9.134897 6.693414 5.474427 7.230160 2.759367 0.000000 7.006092 1.658797 7.867945 7.857286 6.991498 7.858800 2.771825 2.772337 0.000000 7.851309 9.129926 1.655236 7.429062 9.359709 7.920799 10.176062 9.817938 8.860151 0.000000 7.866458 9.105542 1.655098 7.942262 9.370733 7.448979 9.770888 10.173137 8.831804 2.751722 0.000000 8.323419 7.928575 1.656161 8.394080 9.622432 8.407765 8.901563 8.912174 7.258262 2.779588 2.778167 0.000000 2.954077 4.783733 4.765081 3.443414 4.192937 3.445055 5.474644 5.480209 5.397083 5.432468 5.435894 5.432982 0.000000 4.294924 4.218401 4.226791 4.795958 5.311121 4.797728 5.110998 5.121626 4.410881 5.115475 5.105141 4.474552 1.456434 0.000000 1.949228 4.217623 6.201110 2.876455 2.846372 2.876266 4.722845 4.720689 5.239907 6.826090 6.829237 6.802807 1.437210 2.473200 0.000000 4.196414 1.938864 6.636137 5.097888 4.407625 5.096382 2.867989 2.869345 2.829218 7.497459 7.481952 6.640069 2.845125 2.447029 2.417012 0.000000 4.769774 2.858639 5.379761 5.472826 5.374565 5.473217 3.888960 3.899120 2.989253 6.320581 6.301683 5.269381 2.496174 1.436120 2.821915 1.388562 0.000000 2.854840 2.929840 7.018655 3.897819 2.992028 3.895741 3.431850 3.425164 4.166156 7.747867 7.742104 7.337364 2.486238 2.868338 1.392741 1.426200 2.464472 0.000000 5.450351 5.358990 2.875649 5.743206 6.631877 5.746004 6.294559 6.309452 5.181902 3.912190 3.897674 3.044582 2.497283 1.438940 3.790269 3.770004 2.508501 4.307202 0.000000 3.267883 6.220290 4.205626 3.341161 4.815830 3.344384 6.868443 6.875277 6.766817 4.667742 4.685580 5.272637 1.437533 2.490401 2.535804 4.282122 3.800071 3.814429 2.849933 0.000000 5.575309 6.619465 1.926910 5.639540 6.983610 5.643056 7.482051 7.496644 6.554194 2.851720 2.854048 2.834211 2.838369 2.444854 4.274200 4.891844 3.766138 5.130239 1.387898 2.440290 0.000000 4.661457 7.004324 2.894098 4.585202 6.212462 4.588953 7.748796 7.759927 7.256927 3.361331 3.384182 4.155428 2.465372 2.854683 3.801947 5.117448 4.290664 4.951423 2.459043 1.398015 1.424925 0.000000 5.864737 2.909620 5.481541 6.536568 6.410152 6.537307 4.036340 4.050179 2.412517 6.499297 6.472592 5.033429 3.501735 2.213827 3.917908 2.142820 1.096716 3.443755 2.772694 4.699306 4.152086 4.958896 0.000000 2.911743 3.081036 8.096689 4.055388 2.423749 4.052221 3.275403 3.258852 4.584027 8.788630 8.784176 8.432195 3.469458 3.963697 2.156791 2.213827 3.461610 1.095429 5.402499 4.691214 6.196254 5.919209 4.349944 0.000000 6.444631 5.438849 2.962115 6.769628 7.523248 6.772859 6.439914 6.456827 4.922439 4.108565 4.082652 2.509888 3.500467 2.212435 4.681870 4.148540 2.767552 4.967606 1.096511 3.946046 2.149459 3.444211 2.579638 6.049756 0.000000 2.765362 6.837419 5.065964 2.658958 4.411103 2.662763 7.368439 7.372149 7.569546 5.352464 5.378267 6.266505 2.181903 3.476102 2.767366 4.916862 4.673713 4.155560 3.944038 1.094126 3.440335 2.172067 5.646632 4.846791 5.040171 0.000000 5.255156 8.090297 2.974895 4.989265 6.876360 4.994367 8.804247 8.814998 8.347515 3.115984 3.157593 4.498748 3.465335 3.949029 4.706722 6.192198 5.385117 5.938333 3.435498 2.176563 2.179602 1.094787 6.032722 6.856977 4.323728 2.524879 0.000000 C10H5O9S3(3-) 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 0 360.2965999999999 AuxInfo=1/0/N:22,20,19,17,18,14,21,16,13,15,10,11,12,7,8,9,4,5,6,3,2,1/E:(11,12,13)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:27SSSO1O1O1O1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;s1;s1;s1;s2;s2;s2;s3;s3;s3;;s13;s1s13;s2;s14s16;s15s16;s14;s13;s3s19;s20s21;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2613071 0.1305562 0.0928833 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= 11935 NPrTT= 60505 LenC2= 9403 LenP2D= 28894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 240 240 240 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2251.83519728124 -2250.00173334423 1.833463937015 -2250.54369106867 -0.541957724440 -2247.22440093122 3.319290137445 -2248.68522701343 -1.460826082205 -2253.20648694706 -4.521259933630 -2253.03210645701 0.174380490051 -2253.19662549870 -0.164519041698 -2253.31441089385 -0.117785395149 -2253.32787076505 -0.013459871194 -2253.32876816377 -0.000897398726 -2253.32902917138 -0.000261007603 -2253.32906392316 -0.000034751783 -2253.32908735299 -0.000023429831 -2253.32909000772 -0.000002654728 -2253.32890191572 0.000188091997 -2253.32889379048 0.000008125238 -2253.32890253129 -0.000008740811 -2253.32890267777 -0.000000146478 -2253.32890277819 -0.000000100415 -2253.32890279095 -0.000000012762 -2253.32890279153 -0.000000000585 -2253.32890279159 -0.000000000055 -2253.32890279162 -0.000000000036 -2253.32890279161 0.000000000009 -2253.32890279 25 2.245672989618e+03 -9.772204815898e+03 3.080397973599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916981. IVT= 216116 IEndB= 216116 NGot= 4160749568 MDV= 3636123148 LenX= 3636123148 LenY= 3636058191 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= 32385 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532709351. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.79D-14 1.19D-09 XBig12= 9.22D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.79D-14 1.19D-09 XBig12= 4.36D+02 4.66D+00. 81 vectors produced by pass 2 Test12= 1.79D-14 1.19D-09 XBig12= 1.63D+00 1.87D-01. 81 vectors produced by pass 3 Test12= 1.79D-14 1.19D-09 XBig12= 6.15D-03 1.11D-02. 81 vectors produced by pass 4 Test12= 1.79D-14 1.19D-09 XBig12= 3.34D-06 1.66D-04. 36 vectors produced by pass 5 Test12= 1.79D-14 1.19D-09 XBig12= 6.65D-10 1.80D-06. 7 vectors produced by pass 6 Test12= 1.79D-14 1.19D-09 XBig12= 2.23D-13 4.75D-08. 3 vectors produced by pass 7 Test12= 1.79D-14 1.19D-09 XBig12= 6.99D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.255 10.718 243.921 0.089 0.025 136.480 679.212 35.817 550.763 0.304 0.172 369.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1778.700S 2017-04-14T20:43:29.000+02:00 -87.98404 -87.97977 -87.97850 -18.43427 -18.43201 -18.43190 -18.43050 -18.42845 -18.42768 -18.42766 -18.42698 -18.42689 -9.65260 -9.65231 -9.65133 -9.65114 -9.65046 -9.63857 -9.63617 -9.63593 -9.63361 -9.63194 -7.57262 -7.56831 -7.56704 -5.59174 -5.59161 -5.59041 -5.58747 -5.58728 -5.58612 -5.58609 -5.58608 -5.58483 -0.65498 -0.65133 -0.64982 -0.53854 -0.53547 -0.53476 -0.53250 -0.53086 -0.53066 -0.52531 -0.47960 -0.43144 -0.40637 -0.38600 -0.31399 -0.30436 -0.29449 -0.26149 -0.24778 -0.22813 -0.18732 -0.16717 -0.16136 -0.13152 -0.12569 -0.11259 -0.10486 -0.09759 -0.09120 -0.08479 -0.08134 -0.07944 -0.07739 -0.07603 -0.06879 -0.06606 -0.04271 -0.03165 -0.02214 0.01292 0.04192 0.06450 0.06575 0.06840 0.06977 0.07126 0.07138 0.07364 0.07453 0.07728 0.08471 0.08551 0.09021 0.09080 0.09173 0.09423 0.09628 0.10614 0.11022 0.11174 0.20038 0.22397 0.24129 0.24713 0.25775 0.25967 0.30177 0.30238 0.30569 0.31729 0.33341 0.33803 0.34354 0.34367 0.36210 0.37335 0.39357 0.40874 0.41723 0.44201 0.44759 0.45641 0.48608 0.49220 0.50696 0.51586 0.53671 0.54166 0.54510 0.57534 0.57917 0.58950 0.59790 0.61510 0.63315 0.63802 0.64199 0.64253 0.64302 0.65111 0.65941 0.67623 0.67784 0.68505 0.69002 0.69700 0.70346 0.71325 0.71579 0.72481 0.73388 0.75759 0.76621 0.78223 0.78260 0.81036 0.81239 0.81757 0.82121 0.83386 0.84389 0.85218 0.85828 0.86927 0.89149 0.89773 0.91100 0.91711 0.91724 0.92009 0.92633 0.92839 0.93184 0.94535 0.94686 0.95662 0.98637 1.00822 1.00998 1.02210 1.02257 1.04415 1.05559 1.05681 1.06788 1.07519 1.08260 1.08354 1.09289 1.10106 1.11514 1.11682 1.11895 1.12147 1.13827 1.14527 1.16272 1.17459 1.18739 1.22420 1.24081 1.24684 1.25702 1.28035 1.29677 1.33360 1.35704 1.38498 1.39096 1.40830 1.44306 1.47303 1.53463 1.58389 1.60693 1.62804 1.63067 1.64430 1.64928 1.68143 1.70242 1.72344 1.74861 1.91411 1.93186 1.93969 5.35085 5.35265 5.37117 5.38286 5.38675 5.39514 5.40286 5.40875 5.44610 7.56722 7.64063 7.69006 22.53700 22.75865 22.85397 22.86519 22.89958 22.97849 22.99768 23.01879 23.05872 23.08194 41.72082 41.72365 41.72936 41.73627 41.74052 41.75099 41.80089 41.80731 41.81103 191.78235 191.86984 191.92763 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 S S S O O O O O O O O O C C C C C C C C C C H H H H H 1.004861 1.019840 1.016226 -0.653886 -0.650883 -0.653922 -0.656702 -0.656502 -0.666856 -0.664528 -0.664788 -0.664316 0.452759 0.442447 -0.303172 -0.119255 -0.488483 -0.301355 -0.478000 -0.375508 -0.117825 -0.260601 0.295240 0.317611 0.288642 0.292289 0.246668 -3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S S O O O O O O O O O C C C C C C C C C C 1.004861 1.019840 1.016226 -0.653886 -0.650883 -0.653922 -0.656702 -0.656502 -0.666856 -0.664528 -0.664788 -0.664316 0.452759 0.442447 -0.303172 -0.119255 -0.193243 0.016256 -0.189358 -0.083219 -0.117825 -0.013933 -3.00000 4.87432827e-01 3.99885779e-01 -7.54431171e-03 3.31255124e+02 1.07183501e+01 2.43920946e+02 8.86568309e-02 2.46989635e-02 1.36480159e+02 -5.5473 -4.9710 -3.2987 -0.0021 -0.0019 -0.0019 11.0189 20.5853 33.4732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9652 20.3377 33.4561 52.0694 71.9305 74.0088 88.0101 103.4949 136.3367 151.6028 158.6216 168.0708 193.2830 194.5152 236.1915 244.7891 267.5911 284.8401 295.1019 297.8600 352.7587 355.3750 369.1214 374.3496 376.6937 394.7078 444.2435 449.7914 453.1782 461.4595 479.5467 566.9828 571.0485 576.7301 577.5748 647.5628 651.9909 713.2548 717.0344 721.6688 772.4014 777.1109 829.2214 836.7743 862.0008 863.7047 864.5697 869.8141 871.8675 873.8002 895.7695 904.6341 920.8551 943.9671 953.7309 1047.4378 1054.8822 1134.6929 1164.9456 1187.7194 1258.9446 1282.6724 1371.7155 1383.7909 1399.9651 1416.0960 1476.7282 1552.1749 1577.5108 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