Gaussian 09 GINC-KIMIK2101 CBGUSER 000007561 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28658.inp" -scrdir="/scratch/" chk=000007561.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 3 9 9 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 11 12 24 25 26 27 28 1.4261 1.3644 1.223 1.5295 1.5288 1.0972 1.5289 1.0942 1.0977 1.5293 1.0968 1.0964 1.5259 1.0953 1.0961 1.5261 1.0959 1.097 1.0969 1.0958 1.4895 1.498 1.3411 1.095 1.094 1.0954 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 2 9 9 11 10 10 10 24 24 25 10 10 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 2 10 10 11 12 12 24 25 26 25 26 26 27 28 28 115.9939 109.7909 108.6933 108.3917 111.6123 109.9707 108.307 112.1157 112.5587 108.5883 108.5792 108.518 106.2441 112.1665 109.4061 109.9102 109.1284 108.6089 107.5036 111.5983 110.0113 109.414 109.6596 109.3751 106.6547 111.6312 109.5604 109.6493 109.6286 109.4305 106.8208 111.6833 109.4119 109.6609 109.3794 109.6639 106.9226 125.5779 109.8726 124.5495 120.3141 117.3146 122.3713 110.5492 110.8223 111.8733 108.6659 107.3832 107.3991 120.8257 122.6801 116.4943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 9 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 2 2 9 9 9 12 12 12 9 9 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 5 13 2 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 24 25 26 24 25 26 27 28 27 28 59.1029 -178.5533 -61.0403 29.9936 -149.9529 67.5208 -55.2464 -172.5875 -53.0724 -175.8396 66.8193 -173.3005 63.9322 -53.4088 -68.2552 170.5016 52.6782 52.9779 -68.2654 173.9113 174.1779 52.9347 -64.8887 53.9545 -68.0015 175.1419 178.9464 56.9904 -59.8662 -65.9782 172.0658 55.2092 -53.7699 -175.3979 67.6687 67.6328 -53.9952 -170.9285 -175.451 62.921 -54.0123 -54.5065 66.7403 -176.2828 67.6521 -171.1012 -54.1242 -175.7165 -54.4697 62.5072 54.4023 -66.8633 176.1768 175.9909 54.7252 -62.2346 -67.1631 171.5713 54.6115 -0.0495 179.948 -179.9966 0.0009 -59.3639 61.183 -178.9878 120.6387 -118.8143 1.0149 -179.9801 -0.0098 0.0173 179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5234 LenP2D= 18166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00564 0.00655 0.00704 0.00793 0.00912 0.01426 0.01867 0.02015 0.02209 0.02869 0.02878 0.03667 0.03869 0.04052 0.04210 0.04827 0.04879 0.04923 0.05532 0.05787 0.06042 0.06211 0.06497 0.07214 0.07269 0.07713 0.07953 0.08096 0.08120 0.08125 0.08235 0.08327 0.09460 0.12032 0.12084 0.13658 0.15713 0.15845 0.15999 0.16001 0.16018 0.16046 0.17560 0.21385 0.24704 0.24989 0.25199 0.27106 0.27519 0.28154 0.28717 0.29006 0.29673 0.30237 0.30592 0.32688 0.33874 0.33961 0.33980 0.34025 0.34048 0.34084 0.34130 0.34146 0.34163 0.34181 0.34205 0.34293 0.34367 0.34608 0.35313 0.35429 0.35828 0.41341 0.52582 0.58575 0.89839 RFO step: Lambda=-8.28108994D-07. 1 2 3 0.00165939 0.00000137 0.00000000 0.00000101 0.00000020 0.00000020 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 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 D70 D71 D72 D73 2.85398 2.64085 2.37716 2.91421 2.90400 2.08950 2.92316 2.08786 2.09691 2.92529 2.09609 2.08961 2.92520 2.09370 2.09156 2.92556 2.09159 2.09277 2.09835 2.09200 2.84128 2.86240 2.57348 2.08752 2.08829 2.08471 2.06989 2.07021 2.03607 1.90554 1.84619 1.86364 1.96874 1.92243 1.95227 1.95903 1.91009 1.87058 1.94506 1.91075 1.86443 1.96034 1.87454 1.90925 1.91135 1.93509 1.87012 1.94246 1.90585 1.91403 1.90489 1.92786 1.86706 1.94169 1.91586 1.90120 1.92750 1.90654 1.86943 1.93756 1.90752 1.92258 1.90857 1.92219 1.86386 2.14933 1.93675 2.19709 2.07449 2.04636 2.16234 1.93755 1.93716 1.93339 1.85750 1.89897 1.89709 2.11915 2.10169 2.06235 1.47114 -2.68894 -0.60690 0.00829 -3.13955 1.15154 -1.01753 -3.03322 -0.89560 -3.06467 1.20284 -3.09053 1.02359 -0.99209 -1.18548 2.99515 0.97105 0.89639 -1.20617 3.05292 3.07514 0.97258 -1.05152 0.93471 -1.16938 3.07318 3.08425 0.98016 -1.06046 -1.14025 3.03884 0.99822 -0.93665 -3.07541 1.16596 1.14450 -0.99426 -3.03607 -3.07867 1.06576 -0.97606 -0.97793 1.12874 -3.11180 1.12674 -3.04978 -1.00713 -3.10841 -1.00174 1.04090 0.97762 -1.12843 3.11171 3.10964 1.00359 -1.03945 -1.12184 3.05529 1.01225 0.01723 -3.12572 -3.13083 0.00940 -1.02422 1.03796 -3.13604 2.11883 -2.10217 0.00701 3.14072 0.00073 -0.00230 3.14089 -0.00032 0.00010 0.00001 0.00008 -0.00006 0.00003 -0.00004 0.00004 0.00002 -0.00014 0.00010 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00015 -0.00002 -0.00026 -0.00002 0.00001 0.00007 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00005 -0.00005 0.00008 0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00023 0.00006 0.00017 0.00012 -0.00006 -0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00005 0.00008 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00009 0.00008 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00009 0.00014 -0.00010 -0.00017 0.00005 0.00002 0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00005 -0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00005 0.00004 0.00005 0.00006 0.00006 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00091 0.00021 -0.00006 0.00032 -0.00032 0.00012 -0.00007 0.00020 0.00006 -0.00039 0.00026 0.00007 0.00019 0.00009 0.00000 0.00000 0.00003 0.00002 0.00009 0.00007 0.00043 -0.00004 -0.00045 -0.00004 0.00006 0.00024 0.00011 -0.00001 0.00034 -0.00016 0.00038 -0.00001 0.00032 0.00005 -0.00057 -0.00013 -0.00086 0.00127 -0.00016 0.00013 -0.00019 0.00039 -0.00018 -0.00006 0.00007 -0.00018 -0.00005 0.00009 0.00007 -0.00051 0.00002 -0.00003 0.00037 -0.00003 -0.00073 0.00005 0.00015 0.00017 0.00041 -0.00007 0.00008 -0.00005 -0.00018 0.00002 0.00021 -0.00070 0.00011 0.00058 0.00042 -0.00018 -0.00024 -0.00028 0.00005 -0.00006 -0.00001 0.00014 0.00017 0.00003 0.00020 -0.00023 0.00006 0.00056 0.00009 0.00180 0.00100 0.00135 0.00228 0.00226 0.00080 0.00173 0.00171 0.00128 0.00221 0.00219 -0.00096 -0.00117 -0.00097 -0.00074 -0.00095 -0.00075 -0.00088 -0.00109 -0.00089 -0.00024 -0.00037 -0.00057 -0.00158 -0.00171 -0.00191 -0.00184 -0.00196 -0.00217 0.00039 0.00073 0.00062 0.00047 0.00080 0.00070 0.00033 0.00066 0.00056 -0.00032 -0.00054 -0.00026 -0.00016 -0.00038 -0.00010 0.00029 0.00007 0.00034 0.00004 0.00010 -0.00005 -0.00081 -0.00075 -0.00090 -0.00012 -0.00006 -0.00021 0.00085 0.00068 0.00002 -0.00015 0.00008 -0.00008 0.00012 0.00026 0.00011 0.00031 0.00067 -0.00035 0.00049 -0.00053 -0.00088 0.00020 -0.00007 0.00029 -0.00028 0.00011 -0.00006 0.00020 0.00005 -0.00039 0.00026 0.00006 0.00018 0.00008 0.00000 0.00000 0.00003 0.00002 0.00008 0.00006 0.00046 -0.00004 -0.00043 -0.00005 0.00005 0.00023 0.00010 -0.00001 0.00027 -0.00021 0.00045 -0.00003 0.00032 0.00002 -0.00055 -0.00013 -0.00084 0.00124 -0.00015 0.00013 -0.00019 0.00037 -0.00013 -0.00006 0.00004 -0.00018 -0.00006 0.00009 0.00007 -0.00048 0.00001 -0.00003 0.00037 -0.00004 -0.00071 0.00005 0.00015 0.00017 0.00039 -0.00006 0.00007 -0.00005 -0.00018 0.00002 0.00020 -0.00079 0.00019 0.00059 0.00044 -0.00018 -0.00027 -0.00027 0.00005 -0.00006 -0.00001 0.00014 0.00016 0.00004 0.00019 -0.00023 0.00013 0.00065 0.00023 0.00170 0.00084 0.00140 0.00231 0.00229 0.00078 0.00169 0.00167 0.00125 0.00216 0.00214 -0.00093 -0.00112 -0.00095 -0.00072 -0.00091 -0.00074 -0.00088 -0.00107 -0.00090 -0.00024 -0.00035 -0.00056 -0.00155 -0.00166 -0.00187 -0.00179 -0.00190 -0.00211 0.00039 0.00071 0.00061 0.00049 0.00081 0.00071 0.00033 0.00065 0.00055 -0.00032 -0.00053 -0.00027 -0.00016 -0.00038 -0.00011 0.00027 0.00005 0.00032 0.00005 0.00011 -0.00004 -0.00078 -0.00071 -0.00086 -0.00010 -0.00004 -0.00019 0.00089 0.00069 -0.00001 -0.00020 0.00005 -0.00010 0.00010 0.00026 0.00011 0.00030 0.00070 -0.00037 0.00049 -0.00057 2.85311 2.64104 2.37708 2.91450 2.90372 2.08961 2.92309 2.08806 2.09696 2.92490 2.09635 2.08966 2.92538 2.09378 2.09156 2.92556 2.09162 2.09279 2.09843 2.09206 2.84174 2.86236 2.57306 2.08747 2.08834 2.08494 2.07000 2.07019 2.03635 1.90533 1.84664 1.86361 1.96906 1.92246 1.95172 1.95890 1.90925 1.87181 1.94491 1.91088 1.86425 1.96071 1.87441 1.90919 1.91139 1.93491 1.87006 1.94255 1.90593 1.91355 1.90489 1.92782 1.86743 1.94165 1.91515 1.90125 1.92765 1.90671 1.86982 1.93749 1.90760 1.92253 1.90839 1.92221 1.86407 2.14854 1.93694 2.19768 2.07493 2.04618 2.16207 1.93728 1.93721 1.93334 1.85749 1.89910 1.89725 2.11918 2.10188 2.06212 1.47127 -2.68828 -0.60666 0.00999 -3.13872 1.15294 -1.01523 -3.03093 -0.89482 -3.06298 1.20451 -3.08927 1.02575 -0.98995 -1.18641 2.99403 0.97010 0.89567 -1.20708 3.05218 3.07426 0.97151 -1.05241 0.93447 -1.16974 3.07263 3.08271 0.97850 -1.06233 -1.14204 3.03693 0.99611 -0.93627 -3.07470 1.16657 1.14499 -0.99345 -3.03536 -3.07834 1.06641 -0.97551 -0.97824 1.12821 -3.11206 1.12657 -3.05016 -1.00725 -3.10815 -1.00169 1.04122 0.97766 -1.12832 3.11167 3.10887 1.00288 -1.04031 -1.12195 3.05525 1.01206 0.01812 -3.12503 -3.13084 0.00920 -1.02417 1.03786 -3.13594 2.11908 -2.10207 0.00731 3.14142 0.00036 -0.00181 3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000053 0.006167 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.063472e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 3 9 9 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 11 12 24 25 26 27 28 1.5103 1.3975 1.2579 1.5421 1.5367 1.1057 1.5469 1.1048 1.1096 1.548 1.1092 1.1058 1.548 1.1079 1.1068 1.5481 1.1068 1.1074 1.1104 1.107 1.5035 1.5147 1.3618 1.1047 1.1051 1.1032 1.0953 1.0955 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 2 9 9 11 10 10 10 24 24 25 10 10 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 9 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 2 10 10 11 12 12 24 25 26 25 26 26 27 28 28 116.6585 109.1795 105.7787 106.7788 112.8006 110.1472 111.8567 112.2443 109.4403 107.1761 111.4438 109.4781 106.8241 112.319 107.4032 109.3918 109.5124 110.8727 107.15 111.295 109.1973 109.6661 109.142 110.458 106.9748 111.2506 109.7704 108.9305 110.4376 109.2367 107.1103 111.0138 109.2931 110.1558 109.353 110.1335 106.7915 123.1475 110.9674 125.8841 118.8594 117.2477 123.8929 111.0134 110.9908 110.7753 106.4266 108.8028 108.6953 121.4181 120.4178 118.164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 2 2 9 9 9 12 12 12 9 9 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 4 5 13 2 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 24 25 26 24 25 26 27 28 27 84.2902 -154.0649 -34.7726 0.4753 -179.8832 65.9782 -58.3004 -173.7905 -51.314 -175.5926 68.9174 -177.0741 58.6473 -56.8427 -67.9229 171.6093 55.6371 51.3596 -69.1082 174.9195 176.1926 55.7248 -60.2474 53.5552 -67.0007 176.0805 176.7147 56.1588 -60.7599 -65.3315 174.1126 57.1938 -53.6662 -176.2079 66.8048 65.575 -56.9667 -173.9541 -176.3948 61.0635 -55.9239 -56.0312 64.6721 -178.2928 64.5572 -174.7395 -57.7044 -178.099 -57.3957 59.6394 56.0134 -64.6545 178.288 178.1695 57.5016 -59.5559 -64.2768 175.0553 57.9977 0.987 -179.0907 -179.3834 0.5388 -58.6834 59.471 -179.6818 121.3998 -120.4457 0.4015 179.9502 0.0416 -0.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301955 0.000000 1.426127 2.778368 0.000000 2.418756 3.096512 1.529518 0.000000 2.401778 4.248083 1.528778 2.529642 0.000000 3.008499 4.166486 2.537255 1.528884 2.954074 0.000000 2.996906 5.081289 2.537757 2.954147 1.529317 2.525505 0.000000 3.581013 5.260875 2.960510 2.526567 2.527513 1.525948 1.526062 0.000000 1.364407 1.222992 2.366655 2.867810 3.670497 3.590288 4.259836 4.560405 0.000000 2.337092 2.404294 3.597655 3.912229 4.682994 4.149181 4.883811 5.128347 1.489530 0.000000 2.709460 3.732466 4.022223 4.419534 4.681101 4.207620 4.483590 4.856753 2.591381 1.498018 0.000000 3.566837 2.804546 4.716972 4.844447 5.934405 5.137695 6.176706 6.282171 2.418754 1.341053 2.488706 0.000000 2.055466 2.614652 1.097155 2.165516 2.143507 3.481414 3.468521 3.931880 2.640022 4.071221 4.743062 5.039799 0.000000 2.681643 2.518798 2.195630 1.094201 3.495427 2.144945 3.950610 3.461373 2.568355 3.559685 4.366199 4.237070 2.563133 0.000000 3.351529 3.835327 2.148215 1.097723 2.811467 2.146751 3.360432 2.800692 3.827827 4.972756 5.510202 5.850875 2.438850 1.753357 0.000000 3.343027 4.862013 2.157436 2.835059 1.096846 3.386577 2.154349 2.824231 4.495498 5.634501 5.737659 6.830098 2.421610 3.844270 2.675089 0.000000 2.600934 4.525226 2.163501 3.475407 1.096359 3.932610 2.147298 3.463045 3.900196 4.849534 4.756580 6.121913 2.506831 4.328453 3.818499 1.768740 0.000000 2.766897 3.979180 2.850011 2.164079 3.390519 1.095290 2.829430 2.157029 3.192591 3.380700 3.269821 4.360943 3.857634 2.458630 3.055752 4.079274 4.186106 0.000000 4.003472 4.792160 3.477311 2.157048 3.936572 1.096065 3.467519 2.153975 4.375325 4.855841 4.988939 5.665600 4.297464 2.468537 2.439271 4.187841 4.963715 1.757600 0.000000 3.987093 6.108595 3.478676 3.938655 2.159160 3.469566 1.095878 2.157171 5.296008 5.899976 5.377647 7.212056 4.280872 4.978775 4.162190 2.443358 2.492774 3.826036 4.288111 0.000000 2.744751 4.976930 2.843554 3.383939 2.161099 2.822789 1.096957 2.155448 3.965680 4.292963 3.632163 5.608553 3.839069 4.209246 4.052648 3.058148 2.437012 2.686762 3.820058 1.760683 0.000000 4.312204 5.806918 3.377596 2.819244 2.820775 2.155062 2.154746 1.096893 5.280077 6.024272 5.886479 7.143828 4.159455 3.798100 2.648624 2.675951 3.815593 3.057068 2.444836 2.449862 3.056695 0.000000 4.336375 6.070267 3.949572 3.471595 3.472396 2.157407 2.157546 1.095776 5.264215 5.573859 5.064816 6.695801 4.969501 4.281822 3.799006 3.819955 4.282425 2.450082 2.499702 2.501730 2.450478 1.761710 0.000000 2.676039 4.044671 4.029289 4.768087 4.448956 4.662825 4.339150 5.044673 2.880979 2.143503 1.094991 3.206215 4.684986 4.885529 5.811191 5.540018 4.279023 3.852695 5.578704 5.111845 3.418978 6.054551 5.300359 0.000000 2.702916 4.058324 3.764447 3.930669 4.270371 3.395416 3.785104 3.967851 2.897320 2.146183 1.094030 3.198534 4.666126 4.018320 4.998218 5.291375 4.527004 2.394279 4.141711 4.676568 2.944654 5.032518 4.054703 1.778402 0.000000 3.795891 4.556375 5.104702 5.397697 5.751006 5.061876 5.438879 5.729759 3.516449 2.160249 1.095413 2.626761 5.814850 5.254141 6.494095 6.810352 5.808419 4.038459 5.729823 6.284683 4.524105 6.787990 5.792497 1.765118 1.764524 0.000000 4.449369 3.890172 5.663380 5.748408 6.785969 5.838364 6.863018 6.943192 3.427704 2.114026 2.719865 1.085635 6.065576 5.163193 6.781774 7.729307 6.945618 4.944070 6.311078 7.865713 6.182181 7.868548 7.217821 3.481474 3.465329 2.394695 0.000000 3.970140 2.520332 4.931648 4.981752 6.297365 5.517984 6.729730 6.771135 2.642398 2.132268 3.491725 1.084896 5.052679 4.209992 5.879880 7.087920 6.523268 4.893532 5.962735 7.791790 6.297690 7.526758 7.291814 4.137477 4.132592 3.711060 1.845659 0.000000 1.6117864 0.6169949 0.5681925 -9.90005 -9.89139 -9.89018 -9.88884 -9.88580 -9.88395 -9.88385 -1.02595 -0.94645 -0.76333 -0.74075 -0.68329 -0.67695 -0.62850 -0.60093 -0.55433 -0.53908 -0.51321 -0.46090 -0.44948 -0.43719 -0.42946 -0.40818 -0.39465 -0.38437 -0.37933 -0.36814 -0.35778 -0.34724 -0.34544 -0.33564 -0.33183 -0.32581 -0.30727 -0.29527 -0.27925 -0.27057 -0.26002 -0.24170 -0.23719 -0.22449 -0.07999 0.03296 0.07093 0.09361 0.10002 0.10574 0.11534 0.12080 0.12247 0.13160 0.13485 0.14491 0.15064 0.16190 0.17512 0.17886 0.18409 0.19174 0.19388 0.20291 0.20968 0.21133 0.21476 0.21716 0.23174 0.23212 0.23749 0.24388 0.26209 0.27314 0.28504 0.29023 0.29586 0.30714 0.31423 0.32458 0.33066 0.34368 0.34691 0.36700 0.37157 0.38929 0.39210 0.40970 0.43083 0.44550 0.45608 0.47302 0.47489 0.48718 0.49113 0.50233 0.51808 0.52869 0.55294 0.57540 0.59558 0.63944 0.66476 0.68429 0.71344 0.75610 0.79817 0.82161 0.85035 0.86606 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85936 0.94064 0.89619 1.00479 1.25455 1.21228 0.14864 0.39270 0.41976 1.13246 0.85920 0.97289 0.84076 1.24740 1.10012 1.05630 0.41378 0.22911 0.36477 1.17436 0.81405 0.74346 0.56084 0.77222 0.90044 0.90567 -0.01661 0.09294 0.04753 1.17422 0.81419 0.72324 0.63119 0.93542 0.89098 0.86640 0.24592 0.12212 0.08844 1.17423 0.81418 0.72425 0.62844 0.88763 0.88611 0.91339 0.13069 0.11157 0.18384 1.17424 0.81423 0.72293 0.61334 0.89185 0.87805 0.91109 0.12303 0.10126 0.16469 1.17424 0.81425 0.72366 0.61059 0.92408 0.88051 0.87685 0.19257 0.12868 0.07842 1.17425 0.81426 0.72461 0.60168 0.88870 0.92120 0.86955 0.14642 0.18811 0.06570 1.17452 0.81383 0.80577 0.22496 0.83117 0.91198 0.74851 0.11570 0.07445 0.14980 1.17442 0.81401 0.76528 0.34262 0.90511 0.88338 0.80013 -0.02477 -0.16065 0.15216 1.17416 0.81426 0.72582 0.72022 0.93782 0.87781 0.93300 0.21259 0.15087 0.22864 1.17443 0.81412 0.75781 0.63132 0.90333 0.95787 0.76053 0.14705 0.28965 0.22279 0.52126 0.23628 0.51803 0.22488 0.51630 0.27207 0.51642 0.28224 0.51677 0.26344 0.52004 0.27468 0.51944 0.27302 0.51998 0.27563 0.51750 0.26593 0.51910 0.28574 0.52022 0.27417 0.51049 0.24548 0.51256 0.25514 0.51374 0.26672 0.51837 0.25455 0.51266 0.22839 -1.4935 -1.9805 -0.2047 2.4889 -68.7369 -75.3448 -73.0917 -7.4474 -0.7897 0.4875 3.6542 -2.9537 -0.7006 -7.4474 -0.7897 0.4875 24.5475 0.7434 5.7964 -1.9985 -5.7483 -3.2973 1.8117 6.4602 3.5178 0.3307 -1906.8906 -616.4886 -420.4363 -27.7482 -34.9499 -18.8108 10.3974 9.5024 0.0872 -426.9161 -405.6639 -171.7121 0.8799 4.3841 6.8747 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 0 152.1058 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336196 0.000000 1.510262 2.778802 0.000000 2.487844 3.312519 1.542133 0.000000 2.429945 4.188462 1.536733 2.564464 0.000000 3.050666 4.454552 2.564577 1.546869 2.989522 0.000000 3.004345 5.136910 2.562156 2.989944 1.547997 2.551782 0.000000 3.622008 5.457585 2.987126 2.555025 2.555439 1.547950 1.548142 0.000000 1.397476 1.257937 2.475424 3.210851 3.687458 4.005369 4.395335 4.873423 0.000000 2.391090 2.461760 3.796206 4.488197 4.768470 4.943162 5.198014 5.762496 1.503539 0.000000 2.734882 3.786179 4.239507 4.963913 4.809144 5.004332 4.851626 5.546455 2.598740 1.514714 0.000000 3.637279 2.870787 4.915320 5.510631 6.010107 6.079908 6.534175 7.031199 2.447470 1.361829 2.539591 0.000000 2.113676 2.414813 1.105714 2.185270 2.202117 3.519789 3.531162 3.990142 2.557858 4.005491 4.736940 4.924998 0.000000 2.710584 2.788645 2.175548 1.104849 3.508911 2.205248 3.987953 3.523362 2.938768 4.190601 4.915852 5.007809 2.506970 0.000000 3.429754 4.002170 2.149450 1.109636 2.851008 2.183757 3.411133 2.839139 4.121992 5.491728 6.023310 6.462326 2.462347 1.778107 0.000000 3.386844 4.787874 2.147447 2.854789 1.109205 3.413902 2.184869 2.841802 4.522056 5.734699 5.890178 6.914227 2.479720 3.849944 2.693826 0.000000 2.616500 4.343985 2.170873 3.510047 1.105772 3.984707 2.199723 3.520023 3.763797 4.678777 4.640860 5.894033 2.537783 4.326353 3.850299 1.782249 0.000000 2.756759 4.284594 2.861812 2.178859 3.394498 1.107939 2.822688 2.179091 3.615038 4.261187 4.162488 5.400616 3.865328 2.512689 3.093648 4.086253 4.206545 0.000000 4.052725 5.140965 3.515354 2.184076 3.995136 1.106807 3.515601 2.195183 4.839970 5.759425 5.880533 6.791839 4.347548 2.548394 2.498068 4.243617 5.034668 1.780050 0.000000 3.993371 6.134033 3.512938 3.995972 2.186424 3.515429 1.106824 2.195104 5.387955 6.131142 5.657263 7.478540 4.364101 5.037453 4.241124 2.499591 2.544907 3.832820 4.363149 0.000000 2.698484 5.008130 2.854761 3.391423 2.176018 2.821579 1.107446 2.180121 4.052084 4.560069 3.967825 5.920109 3.871045 4.208554 4.081062 3.091419 2.499558 2.640299 3.832857 1.781222 0.000000 4.352692 5.965972 3.376235 2.831393 2.832216 2.182877 2.183822 1.110399 5.564635 6.613736 6.528900 7.849276 4.198770 3.849776 2.664023 2.667668 3.850067 3.093299 2.510031 2.511507 3.094595 0.000000 4.395731 6.328875 4.001252 3.515326 3.515827 2.191491 2.191375 1.107038 5.634980 6.330216 5.901998 7.607581 5.045333 4.369066 3.845355 3.847604 4.364050 2.503945 2.535947 2.534947 2.506885 1.780101 0.000000 2.676751 4.094174 4.079394 5.065728 4.337840 5.135358 4.422823 5.391546 2.887406 2.171329 1.104669 3.268968 4.568160 5.226632 6.050234 5.423896 3.962503 4.424253 6.123963 5.084876 3.535778 6.332774 5.778918 0.000000 2.702118 4.093590 4.100000 4.549912 4.623960 4.291021 4.368871 4.851470 2.892774 2.171353 1.105075 3.263918 4.807887 4.553717 5.641852 5.705118 4.668664 3.335439 5.096952 5.208390 3.436242 5.896003 5.071244 1.769719 0.000000 3.829263 4.616979 5.337259 6.022916 5.888615 6.001078 5.866880 6.550987 3.527070 2.167207 1.103181 2.667276 5.793747 5.903128 7.094803 6.975450 5.661417 5.087129 6.821184 6.618248 4.919855 7.564631 6.813859 1.795236 1.794359 0.000000 4.535436 3.966109 5.899838 6.490982 6.899764 6.919215 7.302444 7.831643 3.468439 2.146973 2.796146 1.095339 5.971001 6.002547 7.479941 7.854821 6.722936 6.137385 7.616811 8.205781 6.577149 8.714215 8.311508 3.571861 3.564306 2.464187 0.000000 4.001012 2.537617 5.045280 5.561454 6.291831 6.349225 6.995256 7.406859 2.634190 2.136681 3.531714 1.095506 4.849023 4.920915 6.404896 7.079329 6.228668 5.803888 6.989133 7.974509 6.522930 8.120394 8.081205 4.183989 4.179924 3.759069 1.879534 0.000000 1.6992679 0.5359152 0.4912667 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 27328 LenC2= 5194 LenP2D= 17839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.70D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.058153663952 -540.080568054049 -0.022414390097 -540.279277097700 -0.198709043651 -539.407385047277 0.871892050423 -540.281250641104 -0.873865593826 -540.382068229720 -0.100817588617 -540.383831600670 -0.001763370950 -540.383975925527 -0.000144324857 -540.384025781046 -0.000049855519 -540.384032547066 -0.000006766020 -540.384091308529 -0.000058761463 -540.384091401048 -0.000000092519 -540.384091358070 0.000000042978 -540.384091448394 -0.000000090324 -540.384091450503 -0.000000002109 -540.384091450607 -0.000000000104 -540.384091450626 -0.000000000019 -540.384091450612 0.000000000014 -540.384091451 18 5.384700916143e+02 -2.764438871593e+03 9.333335790578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87604822e-01 -7.79173792e-01 -8.05530996e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000297344 -0.026277399 0.010928633 0.005204330 0.046298466 -0.013891757 -0.028182672 0.029073983 -0.000102635 -0.004572967 -0.000806233 -0.007948294 0.002342460 -0.006803192 0.003752280 -0.002362835 -0.000778077 -0.003130625 -0.002104137 -0.003113710 0.001385950 -0.001943004 -0.005000209 -0.001355138 0.017035790 -0.038791998 0.008359146 -0.001125859 -0.002513242 0.006755217 0.000147401 -0.003685473 0.002187351 0.018220874 -0.000200094 -0.008261861 0.002226682 0.008007173 -0.000377991 0.006361510 0.005663999 0.000512311 -0.004625841 0.005410024 0.000323778 -0.002921320 0.006313005 -0.001815454 0.002490191 0.003356514 0.006318332 0.006273264 -0.005278552 0.001301562 0.000081541 0.000101340 -0.007344438 -0.005447007 -0.002309329 0.004503784 0.005311720 -0.003894390 0.001992192 -0.006543829 0.004796938 -0.002224993 -0.003087351 -0.006734721 -0.002461166 -0.004966515 -0.000597559 0.005370206 -0.007797896 -0.001808322 -0.000149147 0.005472292 -0.002267208 -0.002066361 0.004348460 -0.005749350 -0.001628192 -0.000132626 0.007587617 -0.000932692 0.046298466 0.009935961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.400525890746 -540.401183431923 -0.000657541177 -540.401159448239 0.000023983684 -540.401188520694 -0.000029072455 -540.401208023780 -0.000019503086 -540.401207628687 0.000000395094 -540.401208354823 -0.000000726136 -540.401208380058 -0.000000025235 -540.401208437794 -0.000000057735 -540.401208442806 -0.000000005012 -540.401208442850 -0.000000000044 -540.401208442903 -0.000000000053 -540.401208443 12 5.376339093751e+02 -2.720126412568e+03 9.118264928614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 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 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 -18.796879 -18.750310 -10.020807 -9.953932 -9.929300 -9.905984 -9.896526 -9.894512 -9.893817 -9.889455 -9.889375 -9.889219 -0.996486 -0.919450 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1.052898 1.081884 1.099310 1.117296 1.124250 1.136275 1.161124 1.174513 1.180210 1.204965 1.217890 1.231292 1.271264 1.302319 1.364345 1.392180 1.422857 1.692011 1.805294 22.326687 22.458552 22.548965 22.582004 22.607136 22.626712 22.653842 22.670348 22.680492 22.689425 41.533029 41.572390 29.115384 29.117106 15.956825 15.959689 15.956140 15.955447 15.957095 15.956047 15.957127 15.959282 15.957983 15.958115 2.472878 2.794588 1.415488 1.533238 1.501129 1.419467 1.441332 1.664164 1.376447 1.446428 1.438813 1.452678 1.189263 1.106807 1.330055 1.608471 1.331854 1.091064 1.341105 1.315566 1.220965 1.280309 1.317390 1.202847 1.365845 1.298808 1.434600 1.517491 1.422275 1.433192 1.435063 1.971250 1.421848 2.417998 1.771535 1.946596 2.069011 1.269317 1.140773 1.060357 1.073525 1.205697 1.128858 1.131730 1.162599 1.507283 1.026295 1.094864 1.433298 1.289588 1.020985 1.412511 1.395353 1.663644 1.370352 1.105940 1.198877 1.245367 1.290841 1.477633 1.290262 1.585043 1.446375 1.290706 1.332216 1.541812 1.694569 1.408632 1.447153 1.516434 1.379649 1.628516 1.531690 1.555731 1.728711 1.797607 1.470910 1.690206 1.732848 2.527246 2.693227 2.403988 2.720858 2.224331 2.185069 2.245762 2.689947 1.992606 2.046763 2.155023 2.404194 2.253968 2.133490 1.708782 1.853461 2.487701 2.326569 2.409504 2.835159 2.930367 2.927809 3.100210 2.801765 2.981275 3.042694 3.043832 2.789663 3.119437 2.980275 2.939357 2.602120 2.629685 2.601794 2.666044 2.735733 2.815546 2.722634 2.736101 2.696289 2.705612 2.768256 2.748757 2.660276 3.124739 2.991344 2.875774 5.086476 5.344517 57.409671 57.420654 57.391934 57.411109 57.412680 57.397427 57.376663 57.372494 57.387795 57.392114 105.848685 105.839938 5.376339093751D+02 PT874S 2017-04-14T21:50:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261162 -0.216789 0.005098 -0.492113 -0.454324 -0.394708 -0.403831 -0.394485 0.149308 0.348326 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79688 -18.75031 -10.02081 -9.95393 -9.92930 -9.90598 -9.89653 -9.89451 -9.89382 -9.88946 -9.88938 -9.88922 -0.99649 -0.91945 -0.75521 -0.73376 -0.67428 -0.67023 -0.62644 -0.58755 -0.55052 -0.53641 -0.50325 -0.45823 -0.44177 -0.42977 -0.41057 -0.40300 -0.39088 -0.38139 -0.37793 -0.35798 -0.35682 -0.34212 -0.33784 -0.33266 -0.33071 -0.32794 -0.30309 -0.29634 -0.27405 -0.27014 -0.26107 -0.24490 -0.23474 -0.22090 -0.08128 0.02933 0.05591 0.09231 0.09762 0.10631 0.10827 0.11334 0.11670 0.12426 0.13084 0.14064 0.14712 0.15878 0.17113 0.17204 0.17860 0.18374 0.18671 0.19344 0.19705 0.20400 0.21291 0.21527 0.22086 0.22613 0.23212 0.23557 0.24899 0.25986 0.28333 0.28390 0.29318 0.30319 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85926 0.94725 0.92198 0.98877 1.18708 1.23606 0.18202 0.38240 0.46382 1.13252 0.85917 0.97444 0.85641 1.29137 1.05601 1.03005 0.44773 0.23518 0.37431 1.17450 0.81399 0.74614 0.59491 0.76412 0.84726 0.91255 0.01240 0.08534 0.04892 1.17428 0.81421 0.72397 0.63600 0.91695 0.88656 0.86328 0.19657 0.13512 0.10098 1.17428 0.81420 0.72345 0.64432 0.88712 0.88272 0.89704 0.12179 0.11943 0.17166 1.17429 0.81428 0.72289 0.62430 0.88507 0.87481 0.89628 0.11904 0.12095 0.15143 1.17429 0.81428 0.72294 0.62644 0.90810 0.87561 0.87284 0.16547 0.13928 0.09336 1.17431 0.81428 0.72317 0.62433 0.88059 0.91454 0.85678 0.14767 0.18537 0.06315 1.17464 0.81391 0.80662 0.25836 0.82637 0.87834 0.73944 0.09439 0.07210 0.16121 1.17446 0.81403 0.76392 0.36604 0.91285 0.87395 0.77638 -0.05422 -0.14976 0.18352 1.17420 0.81430 0.72492 0.72516 0.93566 0.86808 0.92565 0.21569 0.15070 0.22531 1.17446 0.81417 0.75787 0.63822 0.92881 0.94379 0.72851 0.13403 0.27116 0.24531 0.51404 0.23787 0.51277 0.24256 0.51128 0.28849 0.51127 0.29412 0.51284 0.27197 0.51258 0.28058 0.51491 0.28571 0.51521 0.28610 0.51239 0.27489 0.51356 0.29763 0.51525 0.28290 0.50647 0.25327 0.50674 0.25696 0.51037 0.27489 0.51302 0.25960 0.50724 0.23753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.301045 -0.257185 -0.000144 -0.447915 -0.436007 -0.383331 -0.392634 -0.384196 0.174623 0.338824 -0.759661 -0.636324 0.248088 0.244666 0.200237 0.194613 0.215188 0.206842 0.199381 0.198689 0.212723 0.188809 0.201857 0.240260 0.236296 0.214747 0.227377 0.255224 0.00000 -5.05515414e-01 -6.90532287e-01 1.85023440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2849 -1.7552 0.4703 2.2255 -67.3751 -74.8321 -73.2980 -7.3482 0.8502 0.7234 4.4599 -2.9970 -1.4630 -7.3482 0.8502 0.7234 35.3720 10.1881 15.1725 -1.9447 -4.4344 5.4857 -1.6523 7.7804 7.9556 -0.4486 -2227.3947 -587.9543 -426.1713 -11.6865 -82.8200 7.4632 45.7421 -68.4470 36.3052 -480.9938 -484.5825 -169.9270 6.2892 -15.1118 14.3173 0 -540.4012084 6.461E-9 1.004E-4 3.3158608,-2.2281874,-1.0876734,-5.4631884,0.632138,0.5378514 C01 [X(C10H16O2)] -0.5055154 -0.6905323 0.1850234 @ -0.000335646 0.000343668 0.000016495 -0.000154219 0.000052020 0.000051048 0.000252298 -0.000374803 0.000050263 -0.000199348 0.000018086 -0.000048219 0.000027341 -0.000133737 -0.000093996 0.000063158 -0.000010230 0.000006157 0.000052238 0.000025962 0.000001313 -0.000036407 -0.000015937 0.000016081 0.000262371 0.000019123 -0.000159027 0.000211606 -0.000100705 0.000033684 0.000023648 -0.000025825 0.000002446 -0.000284614 -0.000033796 0.000096968 -0.000002588 0.000028012 0.000044052 0.000079292 0.000000847 0.000024145 -0.000000844 0.000015858 -0.000098470 -0.000059167 0.000082654 0.000014322 0.000007456 -0.000007717 0.000007711 0.000019496 -0.000019489 0.000019333 -0.000014160 0.000055930 0.000017588 -0.000005953 0.000087855 0.000035808 0.000016668 0.000018452 -0.000004677 -0.000007488 0.000027685 0.000022022 0.000011510 -0.000022330 -0.000002172 -0.000004823 0.000033099 -0.000024850 -0.000024200 0.000007098 0.000004471 0.000066491 -0.000027264 0.000005476 0.000026452 -0.000020885 -0.000019907 0.000009430 -0.000023628 -0.000018064 152.1058 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000007561 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22021.inp" -scrdir="/scratch/" chk=000007561-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000111 0.025545 0.007974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.028392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.2648214094 152 352 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336195 0.000000 1.510262 2.778802 0.000000 2.487844 3.312519 1.542133 0.000000 2.429945 4.188462 1.536733 2.564464 0.000000 3.050667 4.454552 2.564578 1.546869 2.989521 0.000000 3.004346 5.136910 2.562156 2.989944 1.547996 2.551782 0.000000 3.622008 5.457585 2.987126 2.555025 2.555438 1.547950 1.548142 0.000000 1.397476 1.257937 2.475424 3.210851 3.687458 4.005370 4.395335 4.873424 0.000000 2.391090 2.461760 3.796206 4.488197 4.768471 4.943162 5.198015 5.762496 1.503539 0.000000 2.734882 3.786179 4.239508 4.963914 4.809145 5.004333 4.851626 5.546455 2.598740 1.514715 0.000000 3.637278 2.870786 4.915319 5.510631 6.010107 6.079908 6.534175 7.031198 2.447469 1.361828 2.539591 0.000000 2.113676 2.414813 1.105713 2.185269 2.202117 3.519788 3.531161 3.990142 2.557858 4.005492 4.736941 4.924998 0.000000 2.710585 2.788645 2.175548 1.104848 3.508911 2.205248 3.987953 3.523362 2.938769 4.190601 4.915853 5.007809 2.506970 0.000000 3.429755 4.002170 2.149450 1.109636 2.851007 2.183757 3.411133 2.839139 4.121993 5.491728 6.023310 6.462326 2.462347 1.778107 0.000000 3.386844 4.787874 2.147447 2.854789 1.109205 3.413902 2.184869 2.841802 4.522055 5.734699 5.890178 6.914227 2.479719 3.849944 2.693826 0.000000 2.616500 4.343984 2.170873 3.510046 1.105772 3.984707 2.199723 3.520023 3.763797 4.678777 4.640860 5.894032 2.537783 4.326353 3.850298 1.782248 0.000000 2.756759 4.284593 2.861813 2.178859 3.394498 1.107940 2.822689 2.179091 3.615038 4.261187 4.162488 5.400615 3.865328 2.512689 3.093648 4.086253 4.206545 0.000000 4.052725 5.140964 3.515354 2.184076 3.995136 1.106807 3.515601 2.195183 4.839971 5.759425 5.880533 6.791838 4.347547 2.548394 2.498069 4.243618 5.034668 1.780049 0.000000 3.993371 6.134033 3.512938 3.995972 2.186423 3.515428 1.106823 2.195103 5.387955 6.131142 5.657264 7.478540 4.364101 5.037453 4.241123 2.499591 2.544907 3.832821 4.363148 0.000000 2.698485 5.008131 2.854762 3.391423 2.176018 2.821579 1.107446 2.180121 4.052085 4.560069 3.967826 5.920109 3.871045 4.208555 4.081062 3.091419 2.499558 2.640300 3.832857 1.781222 0.000000 4.352692 5.965972 3.376236 2.831393 2.832216 2.182876 2.183822 1.110400 5.564636 6.613737 6.528901 7.849276 4.198770 3.849776 2.664023 2.667669 3.850068 3.093299 2.510031 2.511507 3.094595 0.000000 4.395731 6.328874 4.001252 3.515326 3.515826 2.191490 2.191375 1.107038 5.634980 6.330216 5.901998 7.607580 5.045332 4.369065 3.845354 3.847604 4.364049 2.503945 2.535946 2.534947 2.506885 1.780101 0.000000 2.676751 4.094174 4.079394 5.065728 4.337840 5.135358 4.422823 5.391546 2.887406 2.171330 1.104669 3.268968 4.568161 5.226632 6.050234 5.423896 3.962503 4.424253 6.123963 5.084877 3.535778 6.332774 5.778917 0.000000 2.702118 4.093589 4.100000 4.549912 4.623960 4.291021 4.368871 4.851470 2.892773 2.171352 1.105075 3.263918 4.807887 4.553718 5.641852 5.705118 4.668664 3.335439 5.096951 5.208390 3.436243 5.896003 5.071244 1.769718 0.000000 3.829263 4.616979 5.337259 6.022917 5.888615 6.001078 5.866881 6.550988 3.527070 2.167207 1.103180 2.667276 5.793747 5.903129 7.094804 6.975450 5.661417 5.087129 6.821184 6.618248 4.919856 7.564632 6.813860 1.795236 1.794359 0.000000 4.535435 3.966109 5.899837 6.490981 6.899764 6.919215 7.302444 7.831642 3.468438 2.146972 2.796145 1.095339 5.971001 6.002547 7.479940 7.854820 6.722936 6.137384 7.616810 8.205781 6.577149 8.714215 8.311507 3.571861 3.564306 2.464186 0.000000 4.001011 2.537617 5.045279 5.561454 6.291830 6.349225 6.995256 7.406859 2.634190 2.136681 3.531714 1.095505 4.849023 4.920915 6.404896 7.079328 6.228668 5.803888 6.989133 7.974509 6.522930 8.120394 8.081205 4.183989 4.179923 3.759069 1.879533 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,11,8,6,7,4,5,10,3,9,2,1/E:(4,5)(6,7)/CRV:1.3,8.3,10.3,11.1/rA:28OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6992679 0.5359152 0.4912667 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= 5460 NPrTT= 27328 LenC2= 5194 LenP2D= 17839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.70D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.088244936281 -540.069574401909 0.018670534372 -540.263020089158 -0.193445687248 -539.598233108898 0.664786980260 -540.341285305673 -0.743052196776 -540.398516115879 -0.057230810206 -540.400908594603 -0.002392478723 -540.401093291230 -0.000184696627 -540.401121620547 -0.000028329318 -540.401124697008 -0.000003076461 -540.401203570903 -0.000078873895 -540.401203818177 -0.000000247275 -540.401203674373 0.000000143804 -540.401203900542 -0.000000226169 -540.401203908926 -0.000000008384 -540.401203909289 -0.000000000363 -540.401203909394 -0.000000000105 -540.401203909389 0.000000000005 -540.401203909 18 5.376340284247e+02 -2.720126543918e+03 9.118264901748e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.99D+02 7.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 7.67D+01 2.57D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.51D-01 5.64D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 7.02D-05 9.97D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 4.75D-09 9.26D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 4.53D-13 7.94D-08. 2 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 1.69D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.656 -4.442 104.853 6.289 0.398 86.110 231.207 -15.935 189.238 16.724 2.578 133.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.100S 2017-04-14T21:52:09.000+02:00 -18.79689 -18.75031 -10.02081 -9.95393 -9.92929 -9.90598 -9.89652 -9.89451 -9.89382 -9.88945 -9.88937 -9.88922 -0.99649 -0.91945 -0.75521 -0.73375 -0.67429 -0.67023 -0.62644 -0.58756 -0.55052 -0.53641 -0.50325 -0.45823 -0.44177 -0.42976 -0.41057 -0.40300 -0.39088 -0.38139 -0.37793 -0.35799 -0.35682 -0.34213 -0.33784 -0.33266 -0.33072 -0.32794 -0.30309 -0.29635 -0.27405 -0.27014 -0.26107 -0.24490 -0.23473 -0.22091 -0.08129 0.02933 0.05590 0.09232 0.09762 0.10631 0.10827 0.11334 0.11671 0.12425 0.13084 0.14064 0.14712 0.15879 0.17113 0.17204 0.17861 0.18375 0.18671 0.19344 0.19705 0.20400 0.21291 0.21527 0.22086 0.22613 0.23212 0.23557 0.24898 0.25987 0.28334 0.28390 0.29318 0.30319 0.30564 0.31184 0.32835 0.33357 0.34539 0.35254 0.36293 0.36683 0.39285 0.39927 0.41688 0.43419 0.44392 0.45502 0.46373 0.46992 0.48121 0.49407 0.49975 0.53015 0.54745 0.56430 0.57727 0.59758 0.64328 0.68924 0.71612 0.75356 0.79035 0.80926 0.84157 0.84634 0.88678 0.89282 0.91366 0.93993 0.96148 0.97742 1.01038 1.02025 1.03161 1.05291 1.08189 1.09931 1.11729 1.12425 1.13628 1.16113 1.17451 1.18021 1.20497 1.21790 1.23132 1.27124 1.30233 1.36434 1.39217 1.42284 1.69199 1.80525 22.32669 22.45855 22.54897 22.58200 22.60714 22.62671 22.65385 22.67035 22.68049 22.68943 41.53303 41.57239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.301051 -0.257168 -0.000062 -0.447937 -0.435819 -0.383351 -0.392829 -0.384071 0.174547 0.338859 -0.759622 -0.636310 0.248103 0.244630 0.200239 0.194577 0.215138 0.206835 0.199380 0.198711 0.212736 0.188780 0.201856 0.240248 0.236293 0.214721 0.227391 0.255176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.301051 -0.257168 0.248040 -0.003068 -0.026103 0.022864 0.018618 0.006565 0.174547 0.338859 -0.068360 -0.153743 0.00000 -4.65336744e-01 7.39271737e-01 5.87728441e-02 1.45656496e+02 -4.44186406e+00 1.04853334e+02 6.28873803e+00 3.98448163e-01 8.61102748e+01 -13.0958 -0.0008 0.0003 0.0004 2.9093 14.7444 36.7686 56.4784 72.2404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5441 56.2656 72.2016 90.3014 165.7724 174.9655 204.4545 238.0257 291.6153 349.1175 357.4216 383.5881 403.1886 458.7145 472.7383 480.8695 574.2635 630.3745 645.8561 774.6662 784.7575 790.1220 796.1882 830.7132 865.6496 871.4811 895.0659 927.2333 947.0755 987.3519 1007.1724 1012.3922 1048.5203 1052.0088 1053.3943 1087.0221 1108.9633 1117.7992 1130.1686 1164.4279 1235.2211 1259.9590 1268.0892 1285.9791 1317.8264 1323.8002 1333.3373 1341.0146 1350.8984 1360.5199 1362.1422 1394.6442 1413.5766 1450.8689 1456.0402 1460.4163 1464.0434 1469.8370 1471.1193 1478.8520 1601.3382 1653.2387 2962.2746 2977.9096 2981.1760 2983.8085 2987.0724 2988.7422 3029.0529 3033.3281 3039.6133 3045.5753 3052.3912 3057.8862 3072.0236 3096.9066 3103.0408 3215.1894 3.1782 3.6183 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