Gaussian 09 GINC-KIMIK2033 CBGUSER 000251187 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2974.inp" -scrdir="/scratch/" chk=000251187.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251187 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 26 6 4 5 6 7 8 12 9 10 13 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 1.4384 0.9946 1.2143 1.557 1.558 1.55 1.5332 1.5314 1.1172 1.5321 1.5292 1.1237 1.4933 1.0953 1.1004 1.0932 1.0944 1.0941 1.1014 1.0945 1.099 1.0957 1.0972 1.1001 1.0958 1.1007 1.1051 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 3 3 3 9 9 10 2 2 3 4 4 4 14 14 15 4 4 4 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 4 5 6 5 6 6 7 8 12 8 12 12 9 10 13 10 13 13 3 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 111.0264 106.2125 104.658 107.9085 114.847 110.9756 111.6605 110.1047 110.4643 108.1871 110.0588 108.9329 109.0476 110.5554 113.4687 105.3128 110.7661 107.7333 108.6906 118.16 122.7088 119.1309 111.2928 110.4697 112.8809 107.095 107.378 107.4617 111.551 112.2066 110.3106 107.7213 107.5228 107.3124 112.7924 110.8334 111.0722 107.657 107.2172 107.0028 110.6834 112.0754 112.0105 106.9992 106.9774 107.8226 111.2755 112.0386 111.3215 107.9518 106.8624 107.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 5 6 7 8 12 7 8 12 7 8 12 9 10 13 9 10 13 9 10 13 2 11 2 11 2 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 125.0592 -113.0452 5.9983 -64.3901 57.3752 176.6668 -179.5441 -57.7788 61.5128 52.6382 174.4035 -66.3049 70.7674 -164.0899 -45.333 -173.1828 -48.0401 70.7168 -45.7116 79.4311 -161.812 -5.0188 174.7719 -121.0034 58.7873 109.4677 -70.7415 174.9018 56.0699 -64.2736 52.8959 -65.936 173.7205 -66.6122 174.5559 54.2124 -172.0433 66.9786 -52.6137 -50.2509 -171.229 69.1786 69.1874 -51.7907 -171.3831 70.4905 -50.3018 -169.1128 -56.1697 -176.962 64.2271 -174.9254 64.2823 -54.5287 -178.0206 -58.658 62.6872 -52.991 66.3716 -172.2833 65.1838 -175.4536 -54.1085 -15.3839 -136.3453 103.7038 164.8354 43.8739 -76.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5136 LenP2D= 18058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.48D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00210 0.00321 0.00340 0.00358 0.00681 0.00865 0.01259 0.02107 0.02575 0.03552 0.03788 0.04659 0.04850 0.05005 0.05199 0.05289 0.05343 0.05387 0.05415 0.05596 0.05650 0.05659 0.05713 0.06018 0.06934 0.07305 0.08537 0.09101 0.14893 0.15325 0.15656 0.15859 0.15970 0.16000 0.16001 0.16013 0.16018 0.16028 0.16036 0.16045 0.16089 0.16135 0.16225 0.16642 0.17291 0.17506 0.18085 0.18268 0.19013 0.19613 0.24884 0.26128 0.28092 0.29020 0.29290 0.29429 0.29603 0.30049 0.31412 0.31869 0.32129 0.33088 0.33499 0.33564 0.33626 0.33660 0.33783 0.33833 0.33971 0.34136 0.34195 0.34240 0.34325 0.34361 0.34416 0.34615 0.35811 0.41365 0.48541 0.81607 RFO step: Lambda=-6.98968753D-08. 1 2 3 0.00132267 0.00000209 0.00000000 0.00000197 0.00000022 0.00000022 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 2.77576 1.89362 2.39436 2.97508 2.98361 2.93598 2.92526 2.92276 2.09597 2.92462 2.92323 2.09344 2.86373 2.08822 2.08694 2.09110 2.08938 2.08716 2.08558 2.09291 2.08493 2.08858 2.08976 2.08766 2.08599 2.08205 2.09254 2.08248 1.85372 1.88118 1.84866 1.86939 1.98750 1.92071 1.94990 1.93533 1.93512 1.88525 1.91850 1.89240 1.89601 1.94125 2.02767 1.79500 1.93947 1.86671 1.88016 2.06233 2.10272 2.11812 1.92480 1.91965 1.96594 1.88888 1.87763 1.88469 1.91968 1.96526 1.91550 1.87845 1.89416 1.88908 1.95606 1.93064 1.92353 1.89132 1.87346 1.88653 1.90394 1.96561 1.96189 1.86718 1.87426 1.88646 1.91041 1.90588 1.96423 1.88070 1.92602 1.87439 2.06940 -2.08025 0.00317 -1.11108 1.02521 3.10080 3.12669 -1.02019 1.05539 0.92191 3.05821 -1.14939 1.17399 -2.86749 -0.81864 -3.04505 -0.80334 1.24551 -0.85566 1.38605 -2.84829 -0.03976 3.10822 -2.08013 1.06785 1.97725 -1.15796 3.12362 1.04163 -1.06166 0.97768 -1.10431 3.07558 -1.09259 3.10861 1.00532 -3.05671 1.13154 -0.97399 -0.91065 -3.00558 1.17207 1.15739 -0.93754 -3.04307 1.25064 -0.86212 -2.94733 -1.03750 3.13292 1.04771 -3.08515 1.08527 -0.99994 3.05941 -1.15345 0.98257 -0.98119 1.08913 -3.05803 1.05826 3.12858 -1.01858 0.38937 -1.66564 2.53778 -2.75875 1.46943 -0.61034 -0.00007 -0.00005 -0.00001 -0.00005 0.00007 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 -0.00017 0.00006 -0.00002 0.00003 -0.00006 0.00002 0.00004 0.00007 -0.00009 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00011 -0.00016 -0.00018 0.00001 -0.00004 -0.00005 0.00007 0.00017 -0.00004 -0.00005 -0.00004 -0.00003 0.00012 0.00005 0.00001 0.00016 -0.00015 0.00003 0.00005 -0.00014 -0.00002 0.00015 -0.00012 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00009 0.00001 -0.00006 0.00004 0.00004 0.00000 -0.00002 -0.00012 0.00008 0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00008 -0.00012 -0.00001 0.00004 -0.00001 0.00034 -0.00033 0.00034 -0.00014 -0.00017 -0.00008 -0.00023 -0.00006 0.00019 0.00010 0.00010 0.00033 0.00023 0.00024 0.00008 -0.00002 -0.00001 0.00044 0.00064 0.00045 0.00020 0.00039 0.00021 0.00040 0.00060 0.00041 0.00034 -0.00009 0.00054 0.00011 0.00042 -0.00001 0.00040 0.00038 0.00045 0.00051 0.00049 0.00056 0.00040 0.00038 0.00045 -0.00019 -0.00020 -0.00016 -0.00029 -0.00031 -0.00027 -0.00014 -0.00015 -0.00011 -0.00064 -0.00063 -0.00065 -0.00090 -0.00088 -0.00091 -0.00078 -0.00077 -0.00079 -0.00168 -0.00182 -0.00172 -0.00149 -0.00164 -0.00153 -0.00149 -0.00164 -0.00153 -0.00301 -0.00362 -0.00343 -0.00257 -0.00318 -0.00298 -0.00006 -0.00007 0.00006 0.00006 0.00027 -0.00004 0.00008 0.00007 -0.00002 -0.00003 -0.00007 0.00005 0.00010 0.00000 0.00005 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00004 0.00000 -0.00005 -0.00001 0.00002 0.00015 -0.00006 -0.00007 -0.00005 -0.00014 0.00016 0.00000 0.00007 0.00006 -0.00012 -0.00006 0.00007 -0.00007 0.00009 -0.00018 0.00001 0.00008 0.00007 0.00002 -0.00015 0.00013 -0.00007 0.00005 0.00005 -0.00003 0.00000 -0.00001 -0.00007 0.00015 0.00003 -0.00004 0.00005 -0.00012 0.00009 -0.00013 0.00002 0.00001 -0.00003 0.00004 -0.00015 0.00012 -0.00007 0.00001 0.00004 0.00005 -0.00002 0.00020 -0.00018 0.00020 -0.00020 0.00003 -0.00143 -0.00143 -0.00131 0.00033 0.00022 0.00037 0.00033 0.00021 0.00037 0.00026 0.00015 0.00030 -0.00040 -0.00038 -0.00037 -0.00027 -0.00025 -0.00024 -0.00037 -0.00035 -0.00034 0.00077 0.00085 0.00070 0.00078 0.00075 0.00083 -0.00006 -0.00002 -0.00007 -0.00006 -0.00002 -0.00007 -0.00003 0.00001 -0.00004 -0.00007 -0.00007 -0.00004 -0.00012 -0.00012 -0.00008 -0.00022 -0.00022 -0.00019 0.00049 0.00050 0.00052 0.00042 0.00043 0.00046 0.00028 0.00030 0.00032 -0.00033 -0.00034 -0.00024 -0.00034 -0.00035 -0.00025 -0.00020 -0.00021 -0.00011 -0.00108 -0.00143 -0.00148 -0.00117 -0.00152 -0.00157 -0.00011 -0.00010 0.00001 -0.00011 0.00033 -0.00006 0.00011 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00009 0.00002 0.00005 0.00003 -0.00001 0.00006 0.00004 0.00001 0.00001 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00013 0.00010 -0.00014 -0.00003 -0.00005 -0.00011 -0.00009 -0.00007 0.00033 -0.00004 0.00002 0.00002 -0.00015 0.00005 0.00011 -0.00005 0.00025 -0.00033 0.00004 0.00013 -0.00007 0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00009 -0.00002 0.00003 -0.00010 -0.00007 0.00009 0.00007 0.00000 0.00005 -0.00015 -0.00003 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00014 0.00012 0.00001 -0.00011 0.00003 0.00009 -0.00003 0.00055 -0.00051 0.00054 -0.00034 -0.00015 -0.00151 -0.00166 -0.00136 0.00053 0.00032 0.00047 0.00066 0.00045 0.00061 0.00034 0.00013 0.00029 0.00004 0.00026 0.00008 -0.00008 0.00014 -0.00003 0.00003 0.00025 0.00007 0.00111 0.00076 0.00124 0.00089 0.00116 0.00081 0.00034 0.00036 0.00038 0.00044 0.00047 0.00049 0.00036 0.00039 0.00041 -0.00026 -0.00028 -0.00020 -0.00041 -0.00042 -0.00034 -0.00036 -0.00038 -0.00030 -0.00015 -0.00012 -0.00013 -0.00048 -0.00045 -0.00045 -0.00050 -0.00047 -0.00047 -0.00201 -0.00216 -0.00195 -0.00183 -0.00199 -0.00178 -0.00169 -0.00185 -0.00164 -0.00410 -0.00505 -0.00491 -0.00374 -0.00469 -0.00455 2.77565 1.89351 2.39438 2.97497 2.98393 2.93592 2.92537 2.92277 2.09596 2.92464 2.92324 2.09339 2.86383 2.08824 2.08699 2.09113 2.08938 2.08722 2.08562 2.09292 2.08493 2.08862 2.08980 2.08769 2.08603 2.08205 2.09240 2.08258 1.85358 1.88115 1.84861 1.86928 1.98740 1.92065 1.95023 1.93529 1.93514 1.88527 1.91834 1.89245 1.89612 1.94120 2.02792 1.79467 1.93950 1.86684 1.88009 2.06233 2.10271 2.11813 1.92473 1.91971 1.96603 1.88886 1.87766 1.88459 1.91961 1.96535 1.91557 1.87845 1.89421 1.88893 1.95603 1.93059 1.92356 1.89134 1.87348 1.88654 1.90380 1.96573 1.96190 1.86707 1.87429 1.88655 1.91037 1.90642 1.96372 1.88124 1.92568 1.87425 2.06789 -2.08192 0.00180 -1.11056 1.02553 3.10127 3.12735 -1.01975 1.05599 0.92226 3.05835 -1.14910 1.17403 -2.86722 -0.81855 -3.04513 -0.80319 1.24548 -0.85564 1.38630 -2.84822 -0.03865 3.10898 -2.07888 1.06874 1.97842 -1.15714 3.12395 1.04199 -1.06128 0.97813 -1.10383 3.07607 -1.09222 3.10900 1.00572 -3.05698 1.13127 -0.97419 -0.91106 -3.00600 1.17173 1.15703 -0.93792 -3.04337 1.25049 -0.86224 -2.94745 -1.03798 3.13248 1.04726 -3.08565 1.08480 -1.00041 3.05741 -1.15561 0.98062 -0.98302 1.08715 -3.05980 1.05657 3.12673 -1.02022 0.38527 -1.67069 2.53287 -2.76249 1.46474 -0.61489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.007287 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.066952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 26 6 4 5 6 7 8 12 9 10 13 11 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 1.4689 1.0021 1.267 1.5743 1.5789 1.5537 1.548 1.5467 1.1091 1.5476 1.5469 1.1078 1.5154 1.105 1.1044 1.1066 1.1057 1.1045 1.1036 1.1075 1.1033 1.1052 1.1059 1.1047 1.1039 1.1018 1.1073 1.102 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 3 3 3 9 9 10 2 2 3 4 4 4 14 14 15 4 4 4 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 4 5 6 5 6 6 7 8 12 8 12 12 9 10 13 10 13 13 3 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 106.2101 107.7837 105.9203 107.108 113.8752 110.0488 111.7212 110.8863 110.8743 108.0169 109.9218 108.4264 108.6333 111.2256 116.177 102.8458 111.1233 106.9545 107.7252 118.1628 120.477 121.3592 110.2831 109.9876 112.64 108.2249 107.5801 107.9847 109.9893 112.6009 109.7501 107.6271 108.5271 108.2363 112.0739 110.6174 110.2101 108.3648 107.3413 108.0901 109.0876 112.6211 112.4081 106.9818 107.3871 108.0862 109.4582 109.1987 112.5418 107.7562 110.353 107.3949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 4 4 5 5 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 2 2 2 3 3 1 1 1 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 4 5 6 7 8 12 7 8 12 7 8 12 9 10 13 9 10 13 9 10 13 2 11 2 11 2 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 27 28 29 27 28 118.568 -119.1896 0.1815 -63.6604 58.7405 177.6625 179.1463 -58.4528 60.4693 52.8217 175.2226 -65.8553 67.2645 -164.2948 -46.9046 -174.4684 -46.0278 71.3625 -49.0259 79.4147 -163.195 -2.278 178.0878 -119.1824 61.1833 113.2882 -66.3461 178.9702 59.681 -60.8289 56.0171 -63.2721 176.218 -62.6005 178.1103 57.6004 -175.1368 64.8326 -55.8054 -52.1766 -172.2072 67.1547 66.3135 -53.7171 -174.3551 71.6567 -49.3957 -168.8695 -59.4443 179.5034 60.0296 -176.7663 62.1813 -57.2925 175.2915 -66.0878 56.2974 -56.218 62.4027 -175.2121 60.6336 179.2543 -58.3606 22.3093 -95.4339 145.4042 -158.0648 84.192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.584796 0.000000 1.438384 2.377717 0.000000 2.396657 3.471036 1.557049 0.000000 2.372824 3.399371 1.557952 2.624928 0.000000 2.417124 1.214323 1.549977 2.560209 2.571433 0.000000 2.905168 3.487749 2.533029 1.533187 3.955106 2.932974 0.000000 2.837234 4.718786 2.537145 1.531445 3.072607 3.910856 2.511302 0.000000 2.954675 3.319154 2.539797 3.955069 1.532066 2.892267 5.067726 4.516823 0.000000 3.750200 4.357321 2.581324 3.045149 1.529196 3.286924 4.488668 3.502855 2.519322 0.000000 3.811170 2.379999 2.624119 3.143732 3.268942 1.493327 3.533279 4.600845 3.626957 3.300294 0.000000 3.359293 3.941080 2.181358 1.117167 2.872171 2.835656 2.170304 2.170273 4.225493 2.704156 2.855988 0.000000 2.431713 4.185005 2.148166 2.907672 1.123714 3.479334 4.263952 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5.289720 5.150690 1.094472 2.774408 3.086063 4.403594 3.097975 6.280025 5.495341 5.227340 6.174247 4.994279 5.310446 0.000000 2.584231 3.073392 2.714690 4.227957 2.180079 3.027956 5.125114 4.738860 1.099019 3.479885 4.091866 4.737537 2.525403 6.138167 4.997693 5.310296 5.823801 4.674476 4.529257 1.770707 0.000000 3.841975 4.400172 3.495515 4.788783 2.180588 3.966436 6.021041 5.126592 1.095717 2.812578 4.561918 4.986527 2.462935 6.926962 6.137547 6.251207 6.192309 4.689536 5.152715 1.763065 1.764287 0.000000 4.533005 5.198088 3.530584 4.084449 2.174254 4.217410 5.557779 4.325913 2.717853 1.097157 4.205835 3.759226 2.540354 6.189169 6.081311 5.840346 5.164827 3.603714 4.861700 3.014051 3.753277 2.564581 0.000000 4.188869 4.127829 2.852274 3.322384 2.193905 3.021579 4.570513 4.150233 2.846094 1.100123 2.580176 2.764275 3.104608 5.244951 5.253736 4.576030 4.917092 3.808115 4.836867 2.662349 3.829801 3.275015 1.766290 0.000000 4.040079 4.936558 2.880491 2.757205 2.189784 3.794081 4.234588 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1.26120 -0.07485 -0.01061 0.53997 -0.21373 -0.50886 -0.03318 -0.01668 -0.11418 0.22507 -0.05628 -0.05490 0.00678 -0.11164 0.05657 0.04203 0.02774 0.03948 -0.05392 -0.00579 0.03117 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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0.51569 0.41847 0.23886 1.13245 0.85920 0.97146 0.85586 1.00628 1.22853 1.16948 0.35234 0.35771 0.26413 1.17446 0.81384 0.74225 0.50967 0.90017 0.88654 0.73402 0.04153 -0.03302 -0.05104 1.17433 0.81411 0.72473 0.57200 0.84664 0.87272 0.89862 0.03934 0.02557 0.12279 1.17433 0.81408 0.72466 0.56356 0.86539 0.88070 0.86852 0.04190 0.16288 0.00647 1.17460 0.81372 0.79558 0.35410 0.68373 0.89033 0.89868 0.14396 0.09016 0.03928 1.17421 0.81425 0.72286 0.70852 0.90069 0.89408 0.93167 0.19553 0.17434 0.24031 1.17420 0.81427 0.72315 0.70529 0.91162 0.87499 0.94023 0.21108 0.14950 0.25431 1.17420 0.81425 0.72345 0.70458 0.87905 0.92031 0.92761 0.16011 0.21516 0.23402 1.17421 0.81427 0.72293 0.70295 0.92867 0.91945 0.87686 0.23761 0.22341 0.13723 1.17415 0.81422 0.72546 0.71128 0.93205 0.93650 0.89190 0.22241 0.21716 0.16015 0.51630 0.26951 0.50715 0.24245 0.51476 0.26649 0.50841 0.24437 0.51956 0.26785 0.51505 0.27386 0.51851 0.26433 0.50681 0.23051 0.51697 0.27104 0.51128 0.24388 0.51488 0.26151 0.51347 0.26274 0.51992 0.28020 0.51669 0.25020 0.47075 0.16875 0.50581 0.23864 0.50834 0.25517 0.50453 0.24213 -0.1720 0.2670 2.8705 2.8880 -68.7952 -72.1690 -70.8365 -2.2481 -0.1798 -2.4833 1.8051 -1.5688 -0.2363 -2.2481 -0.1798 -2.4833 -25.3463 -3.1889 -11.0606 -9.5085 -2.2732 0.7412 -10.3152 -7.6183 11.3431 4.3712 -1033.1148 -805.1865 -481.1993 -3.0565 22.3171 -15.6118 -55.3909 22.3169 -23.6729 -304.0829 -258.7908 -226.4627 -12.1525 -2.3853 -6.0106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.600125 0.000000 1.468869 2.424348 0.000000 2.459418 3.505661 1.574346 0.000000 2.433648 3.490027 1.578856 2.642627 0.000000 2.431893 1.267041 1.553655 2.563101 2.592738 0.000000 2.980405 3.513999 2.571480 1.547981 3.999799 2.956380 0.000000 2.927945 4.779462 2.570208 1.546657 3.103546 3.935439 2.533767 0.000000 2.993917 3.462543 2.580172 3.999560 1.547644 2.966550 5.148394 4.559478 0.000000 3.846532 4.498776 2.653408 3.102531 1.546909 3.364324 4.567567 3.540405 2.552187 0.000000 3.869627 2.418599 2.675979 3.212914 3.296648 1.515423 3.617940 4.681428 3.683084 3.390808 0.000000 3.408075 3.968813 2.188361 1.109139 2.868995 2.825935 2.170675 2.172223 4.256401 2.751340 2.918291 0.000000 2.457924 4.234895 2.120787 2.882444 1.107800 3.463403 4.264339 2.765193 2.149965 2.159539 4.324299 3.302577 0.000000 3.965808 4.590281 3.535301 2.191653 4.823242 3.983301 1.105041 2.746987 6.097584 5.177386 4.423230 2.526590 4.992591 0.000000 2.630523 3.501543 2.807723 2.187360 4.290883 3.280998 1.104359 2.801549 5.291225 5.157574 4.275635 3.089952 4.397439 1.789987 0.000000 3.417620 3.065370 2.858234 2.222496 4.333370 2.621916 1.106565 3.517933 5.290867 4.833503 3.036208 2.530231 4.832441 1.784452 1.788502 0.000000 3.903262 5.586161 3.530941 2.187184 4.140361 4.738773 2.712139 1.105655 5.629472 4.352635 5.323589 2.549637 3.830778 2.459111 3.068638 3.737260 0.000000 3.388982 5.286163 2.887788 2.219237 2.817320 4.333359 3.512992 1.104478 4.296094 2.990108 4.957860 2.506770 2.302993 3.742241 3.847233 4.395735 1.783798 0.000000 2.532401 4.785059 2.771025 2.182611 3.383906 4.186959 2.830410 1.103642 4.640399 4.194404 5.214198 3.086637 2.841553 3.166076 2.649413 3.856943 1.793313 1.789079 0.000000 3.587383 3.206150 2.949109 4.361351 2.215871 2.754720 5.381087 5.208154 1.107520 2.826094 3.134820 4.449984 3.094803 6.353503 5.630124 5.298437 6.223544 5.025729 5.406047 0.000000 2.598833 3.228783 2.746447 4.267994 2.194306 3.112886 5.210093 4.773210 1.103296 3.513771 4.159654 4.764383 2.504363 6.224517 5.124358 5.372052 5.869602 4.669059 4.605504 1.792717 0.000000 3.894449 4.558778 3.534498 4.820443 2.190562 4.042991 6.092102 5.150552 1.105230 2.801328 4.613032 5.000075 2.466709 6.981704 6.247223 6.308462 6.210128 4.673756 5.235297 1.782646 1.787755 0.000000 4.587157 5.370031 3.582954 4.112076 2.175924 4.323075 5.615203 4.296377 2.753360 1.105851 4.350854 3.799719 2.483485 6.203880 6.143861 5.926823 5.105356 3.536438 4.869254 3.110667 3.769294 2.544197 0.000000 4.341599 4.335143 2.999372 3.486021 2.219913 3.181065 4.767764 4.275429 2.856354 1.104741 2.752090 2.929237 3.104392 5.396375 5.468059 4.786071 5.011180 3.894819 4.988554 2.683994 3.867121 3.210889 1.776791 0.000000 4.134592 5.018815 2.922737 2.775414 2.216591 3.811286 4.256465 2.979707 3.526985 1.103856 3.784993 2.240584 2.517544 4.652828 4.952252 4.657454 3.592333 2.358879 3.833189 3.866787 4.379462 3.799151 1.780718 1.787770 0.000000 1.002058 1.937573 1.995867 3.085977 3.068525 2.266739 3.253174 3.810993 3.264444 4.473918 3.781707 3.973243 3.303437 4.314336 2.800135 3.413061 4.714167 4.347675 3.424147 3.631248 2.690039 4.255174 5.239474 4.779906 4.872144 0.000000 4.556619 2.559035 3.554934 4.019495 4.335151 2.150067 4.052533 5.547879 4.565467 4.486412 1.101771 3.769532 5.349282 4.815891 4.653576 3.215728 6.111049 5.941417 6.027027 3.900219 4.909210 5.521743 5.424422 3.786347 4.858736 4.263014 0.000000 4.338445 2.977200 3.130289 3.904106 3.224171 2.150887 4.580497 5.232005 3.296269 3.106475 1.107322 3.533730 4.326958 5.390161 5.208835 4.106119 5.961976 5.294795 5.777428 2.530074 3.949066 4.071637 3.875119 2.265587 3.736201 4.291624 1.784430 0.000000 4.205839 3.273717 2.850574 2.848031 3.448111 2.188911 3.315713 4.271185 4.209374 3.192477 1.102002 2.224433 4.384069 3.903227 4.193695 2.831669 4.745878 4.527594 4.994625 3.824347 4.806073 5.053316 4.215590 2.573086 3.278628 4.324079 1.809111 1.780501 0.000000 1.1586117 1.0315945 0.8155930 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= 145 145 145 145 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5122 LenP2D= 17956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.51D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.172718883630 -503.302459843570 -0.129740959941 -503.466133560779 -0.163673717208 -502.995370536610 0.470763024169 -503.475290913730 -0.479920377120 -503.524989880272 -0.049698966543 -503.525306261446 -0.000316381173 -503.525352834413 -0.000046572968 -503.525354094604 -0.000001260190 -503.525633948825 -0.000279854222 -503.525634361650 -0.000000412825 -503.525634353668 0.000000007983 -503.525634378106 -0.000000024439 -503.525634380412 -0.000000002306 -503.525634380937 -0.000000000526 -503.525634380944 -0.000000000007 -503.525634380929 0.000000000015 -503.525634381 17 5.014970877668e+02 -2.603147694639e+03 8.834754648183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.76628283e-02 1.05046924e-01 1.12932861e+00 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004502187 0.005215002 -0.022554495 -0.015740094 -0.041014472 -0.059699459 0.001400621 0.001670422 -0.000667435 -0.000367695 -0.002195785 0.010824793 0.000232728 0.007158320 0.003861515 0.014973467 0.039532217 0.047824392 0.003718827 -0.000661166 -0.004354302 -0.000264713 0.004675981 -0.004949172 -0.002346110 0.002848815 -0.007737451 -0.001026665 0.005549179 0.005946452 -0.009447798 -0.008593669 0.014901213 0.001188782 0.000117121 -0.004477065 -0.001631635 -0.009769389 0.003750834 0.005207654 0.001332542 0.003883143 -0.000742083 0.001228857 -0.002805098 -0.002469806 -0.007974751 0.002279702 0.006225324 -0.000924446 0.004008635 -0.003064475 0.005529471 0.003620308 -0.000262123 -0.001167925 -0.001796316 -0.002803141 -0.006481659 0.004403038 0.000491839 -0.000562473 -0.003449814 -0.003368660 0.005109970 0.001827177 -0.004269660 0.003810651 0.000377935 -0.001991242 0.003846032 0.002553990 0.004723493 0.001261770 0.002823717 -0.000916212 -0.004053858 0.004158655 -0.000335886 -0.001703384 -0.003343028 0.003427505 -0.005034727 -0.002318432 0.004955572 0.001251351 0.001106567 0.059699459 0.011562100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.536927550313 -503.536960024786 -0.000032474474 -503.537252406349 -0.000292381563 -503.537252675416 -0.000000269067 -503.537252866425 -0.000000191009 -503.537252946715 -0.000000080290 -503.537252954816 -0.000000008101 -503.537252956025 -0.000000001210 -503.537252956164 -0.000000000139 -503.537252956170 -0.000000000006 -503.537252956 10 5.009311115873e+02 -2.582290857799e+03 8.734006947965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.775298 -18.743730 -10.001998 -9.962311 -9.912470 -9.911284 -9.910790 -9.890659 -9.881961 -9.881535 -9.878358 -0.975142 -0.913135 -0.745067 -0.707422 -0.688327 -0.622650 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1.190234 1.211715 1.252216 1.285532 1.294809 1.303479 1.320074 1.442194 1.696798 1.802486 22.404627 22.542245 22.572863 22.605432 22.639499 22.650916 22.659352 22.670111 22.683229 41.529483 41.589508 29.116870 29.117483 15.955646 15.959806 15.954345 15.959038 15.958892 15.956681 15.956463 15.956380 15.956539 2.530367 2.592359 1.468478 1.356484 1.496171 1.460691 1.444515 1.348714 1.390013 1.473863 1.550858 1.494892 1.089238 1.015062 1.304370 1.176769 1.277564 1.092096 1.564694 1.083517 1.135019 1.081879 1.093272 1.571929 1.307241 1.265499 1.326196 1.223052 1.467037 1.349599 2.108865 2.250229 2.226878 2.052921 1.258411 1.542612 1.051405 1.085168 1.161734 1.111917 1.234700 1.223502 1.260235 1.186334 1.415347 1.105127 1.215944 1.061510 1.054545 1.016923 1.007819 1.079629 1.387477 1.459888 1.205689 1.619150 1.078871 1.392696 1.292554 1.760126 1.476274 1.355494 1.485853 1.688075 1.289640 1.310040 1.515187 1.593897 1.572657 1.368446 1.625686 1.800161 2.505281 1.890606 2.271366 2.534740 2.438552 2.412146 2.057135 2.483285 2.384909 2.210494 2.148041 1.994104 2.151731 2.079004 1.997300 2.367848 2.115325 2.278578 2.169880 2.393841 2.600808 2.818270 2.938404 2.847642 2.987361 3.058534 2.806230 3.003265 3.080154 2.935150 2.762306 2.798619 2.775654 2.706395 2.758788 2.727896 2.823977 2.747919 2.629337 2.640733 2.612560 2.663416 2.733775 2.961180 2.632940 2.719101 2.758160 2.738924 2.725301 2.985109 5.064202 5.234679 57.419648 57.410120 57.410768 57.382200 57.402441 57.397747 57.395068 57.381281 57.375997 105.844350 105.842982 5.009311115873D+02 PT2689.300S Fri Feb 9 14:09:52 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.493130 -0.197428 0.281578 -0.090854 -0.102508 0.115858 -0.756442 -0.758648 -0.752749 -0.737607 -0.785263 0.214191 0.250402 0.218757 0.247222 0.212587 0.211087 0.217160 0.262679 0.211989 0.244841 0.223612 0.223794 0.199882 0.233107 0.360498 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1.12705 1.14649 1.16574 1.17123 1.18449 1.19023 1.21172 1.25222 1.28553 1.29481 1.30348 1.32007 1.44219 1.69680 1.80249 22.40463 22.54224 22.57286 22.60543 22.63950 22.65092 22.65935 22.67011 22.68323 41.52948 41.58951 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 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 -18.77530 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85944 0.93875 0.93518 1.31846 1.15726 0.96810 0.52607 0.39595 0.25789 1.13255 0.85914 0.97370 0.88223 0.99819 1.21745 1.14922 0.36969 0.37025 0.28495 1.17452 0.81385 0.73983 0.53653 0.89269 0.87210 0.72992 0.04998 -0.02632 -0.03665 1.17436 0.81411 0.72468 0.57431 0.83777 0.86607 0.89705 0.05150 0.03515 0.11340 1.17436 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-0.489436 -0.237381 0.253554 -0.088407 -0.087328 0.122429 -0.739018 -0.736067 -0.730898 -0.740862 -0.767915 0.198421 0.244251 0.213319 0.242327 0.218496 0.206753 0.215559 0.256911 0.198045 0.251440 0.215768 0.220530 0.223450 0.228072 0.360447 0.258523 0.243330 0.245687 0.00000 -4.52096384e-02 1.33467309e-01 1.29342507e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1149 0.3392 3.2876 3.3070 -68.4668 -72.2432 -71.8977 -1.9391 -0.5552 -2.3948 2.4024 -1.3739 -1.0285 -1.9391 -0.5552 -2.3948 -25.5680 -1.3922 -6.0259 -9.7160 -1.3066 2.0809 -9.8530 -7.2488 12.3310 4.9600 -1056.1960 -828.3397 -504.3799 0.9142 27.9980 -16.6275 -63.4148 29.8074 -29.6119 -316.7204 -262.5708 -236.1663 -14.4849 -2.0377 -3.4051 0 -503.537253 7.011E-9 2.265E-5 1.7861451,-1.0214962,-0.7646488,-1.4416434,-0.4127701,-1.7805048 C01 [X(C9H18O2)] -0.0452096 0.1334673 1.2934251 @ -0.000029543 -0.000041324 0.000021971 0.000012738 0.000005068 -0.000001119 0.000041728 -0.000037352 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AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000251187 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32153.inp" -scrdir="/scratch/" chk=000251187-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251187 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000067 0.137630 0.030278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.764418e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.4217863080 146 336 146 44 44 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.600126 0.000000 1.468869 2.424348 0.000000 2.459418 3.505661 1.574346 0.000000 2.433648 3.490027 1.578856 2.642627 0.000000 2.431893 1.267041 1.553655 2.563101 2.592738 0.000000 2.980404 3.514000 2.571480 1.547981 3.999798 2.956380 0.000000 2.927945 4.779463 2.570208 1.546657 3.103546 3.935439 2.533766 0.000000 2.993917 3.462544 2.580172 3.999560 1.547644 2.966550 5.148394 4.559478 0.000000 3.846532 4.498776 2.653408 3.102530 1.546909 3.364324 4.567566 3.540405 2.552187 0.000000 3.869627 2.418599 2.675980 3.212914 3.296649 1.515423 3.617940 4.681428 3.683085 3.390809 0.000000 3.408075 3.968814 2.188361 1.109139 2.868996 2.825935 2.170674 2.172222 4.256401 2.751340 2.918291 0.000000 2.457924 4.234896 2.120788 2.882444 1.107801 3.463403 4.264339 2.765194 2.149965 2.159538 4.324300 3.302578 0.000000 3.965807 4.590281 3.535301 2.191653 4.823242 3.983301 1.105041 2.746987 6.097584 5.177386 4.423230 2.526590 4.992592 0.000000 2.630523 3.501544 2.807723 2.187360 4.290883 3.280998 1.104360 2.801549 5.291225 5.157574 4.275636 3.089952 4.397439 1.789987 0.000000 3.417620 3.065370 2.858233 2.222496 4.333370 2.621916 1.106564 3.517932 5.290867 4.833503 3.036208 2.530231 4.832441 1.784451 1.788502 0.000000 3.903262 5.586161 3.530941 2.187184 4.140361 4.738773 2.712139 1.105655 5.629472 4.352634 5.323589 2.549637 3.830778 2.459111 3.068638 3.737259 0.000000 3.388981 5.286163 2.887788 2.219237 2.817319 4.333359 3.512992 1.104479 4.296093 2.990107 4.957860 2.506770 2.302993 3.742241 3.847233 4.395734 1.783799 0.000000 2.532400 4.785059 2.771024 2.182612 3.383906 4.186959 2.830411 1.103642 4.640399 4.194403 5.214199 3.086637 2.841552 3.166077 2.649413 3.856943 1.793315 1.789079 0.000000 3.587383 3.206150 2.949109 4.361351 2.215871 2.754720 5.381086 5.208154 1.107520 2.826094 3.134820 4.449984 3.094803 6.353502 5.630124 5.298436 6.223544 5.025729 5.406047 0.000000 2.598834 3.228783 2.746448 4.267995 2.194307 3.112886 5.210093 4.773210 1.103296 3.513772 4.159654 4.764384 2.504364 6.224517 5.124358 5.372052 5.869603 4.669059 4.605503 1.792717 0.000000 3.894449 4.558778 3.534498 4.820443 2.190563 4.042990 6.092101 5.150553 1.105229 2.801328 4.613032 5.000076 2.466709 6.981704 6.247223 6.308462 6.210128 4.673756 5.235297 1.782647 1.787756 0.000000 4.587157 5.370031 3.582953 4.112075 2.175923 4.323074 5.615203 4.296378 2.753359 1.105851 4.350854 3.799719 2.483484 6.203880 6.143861 5.926823 5.105357 3.536438 4.869254 3.110667 3.769294 2.544196 0.000000 4.341599 4.335144 2.999373 3.486021 2.219914 3.181065 4.767764 4.275429 2.856354 1.104742 2.752091 2.929238 3.104392 5.396376 5.468060 4.786072 5.011180 3.894819 4.988554 2.683993 3.867121 3.210889 1.776790 0.000000 4.134591 5.018815 2.922737 2.775414 2.216591 3.811286 4.256465 2.979707 3.526984 1.103856 3.784993 2.240585 2.517544 4.652828 4.952252 4.657454 3.592333 2.358879 3.833189 3.866787 4.379462 3.799151 1.780718 1.787770 0.000000 1.002059 1.937574 1.995867 3.085978 3.068526 2.266739 3.253175 3.810993 3.264445 4.473918 3.781707 3.973243 3.303438 4.314336 2.800135 3.413061 4.714168 4.347676 3.424147 3.631248 2.690039 4.255174 5.239474 4.779907 4.872144 0.000000 4.556618 2.559034 3.554934 4.019495 4.335151 2.150067 4.052533 5.547878 4.565466 4.486412 1.101771 3.769532 5.349282 4.815891 4.653576 3.215728 6.111049 5.941417 6.027026 3.900218 4.909210 5.521742 5.424422 3.786347 4.858736 4.263014 0.000000 4.338445 2.977199 3.130289 3.904107 3.224171 2.150887 4.580498 5.232006 3.296270 3.106476 1.107322 3.533731 4.326959 5.390162 5.208836 4.106120 5.961977 5.294795 5.777428 2.530073 3.949066 4.071637 3.875119 2.265587 3.736201 4.291624 1.784430 0.000000 4.205839 3.273717 2.850574 2.848031 3.448111 2.188911 3.315713 4.271185 4.209374 3.192477 1.102002 2.224433 4.384070 3.903227 4.193696 2.831669 4.745878 4.527594 4.994625 3.824347 4.806073 5.053315 4.215589 2.573086 3.278628 4.324079 1.809110 1.780501 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.3,10.1/rA:29OO1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s4;s5;s5;s6;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1586117 1.0315945 0.8155930 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= 5253 NPrTT= 25936 LenC2= 5122 LenP2D= 17956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.51D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.191857384744 -503.315176687691 -0.123319302947 -503.445687763692 -0.130511076001 -502.638143700202 0.807544063490 -503.446765686350 -0.808621986149 -503.536953494993 -0.090187808643 -503.536954156245 -0.000000661252 -503.537109598375 -0.000155442130 -503.537118743011 -0.000009144636 -503.537078236808 0.000040506203 -503.537078278175 -0.000000041367 -503.537078307541 -0.000000029367 -503.537078742160 -0.000000434618 -503.537078764339 -0.000000022179 -503.537078764554 -0.000000000216 -503.537078764617 -0.000000000063 -503.537078764613 0.000000000004 -503.537078765 17 5.009319430614e+02 -2.582291718070e+03 8.734009099358e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179138. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.13D+02 3.04D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 2.70D+01 1.58D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 2.45D-02 1.59D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 4.07D-06 1.70D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 2.06D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 1.01D-14 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.760 1.313 106.202 1.098 -1.900 96.914 152.401 6.647 178.344 3.441 -13.858 172.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.800S Fri Feb 9 14:14:51 2018 -18.77530 -18.74373 -10.00198 -9.96229 -9.91247 -9.91126 -9.91078 -9.89066 -9.88196 -9.88153 -9.87833 -0.97514 -0.91314 -0.74506 -0.70742 -0.68833 -0.62265 -0.61524 -0.61203 -0.53322 -0.51975 -0.47622 -0.45175 -0.43111 -0.41089 -0.40757 -0.39042 -0.38352 -0.37717 -0.36670 -0.35757 -0.34424 -0.34199 -0.33361 -0.32241 -0.31830 -0.30395 -0.30003 -0.29706 -0.28425 -0.28119 -0.27289 -0.22116 -0.21064 -0.08020 0.05343 0.06863 0.08799 0.09695 0.10314 0.10598 0.11618 0.12499 0.13242 0.13518 0.13958 0.14773 0.15342 0.15674 0.15870 0.16548 0.17299 0.18048 0.18469 0.19797 0.20334 0.20828 0.21462 0.21956 0.22627 0.24115 0.24562 0.25135 0.26867 0.28149 0.28830 0.30539 0.31603 0.32635 0.33612 0.34678 0.35537 0.36487 0.38404 0.39232 0.39543 0.41545 0.41856 0.44136 0.45695 0.46607 0.48766 0.50350 0.51387 0.53756 0.55830 0.58051 0.59153 0.63411 0.66594 0.72056 0.73197 0.78780 0.79240 0.84200 0.85431 0.89360 0.90312 0.92403 0.93816 0.97463 0.98844 1.01043 1.01842 1.04021 1.06188 1.08210 1.09375 1.09687 1.11217 1.12706 1.14650 1.16574 1.17123 1.18450 1.19025 1.21172 1.25221 1.28553 1.29481 1.30349 1.32007 1.44220 1.69681 1.80251 22.40464 22.54225 22.57288 22.60544 22.63951 22.65092 22.65936 22.67013 22.68324 41.52949 41.58952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.489589 -0.237428 0.254575 -0.088651 -0.087473 0.122413 -0.738999 -0.736049 -0.730835 -0.740821 -0.767922 0.198340 0.244181 0.213316 0.242292 0.218450 0.206737 0.215515 0.256845 0.198033 0.251411 0.215755 0.220515 0.223423 0.228054 0.360446 0.258507 0.243305 0.245653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.129142 -0.237428 0.254575 0.109689 0.156708 0.122413 -0.064940 -0.056952 -0.065636 -0.068828 -0.020458 0.00000 1.75730039e-01 -4.35586537e-01 1.21327044e+00 1.04760456e+02 1.31345782e+00 1.06202178e+02 1.09813280e+00 -1.89956862e+00 9.69138767e+01 -28.6799 -26.0176 -18.6262 -0.0011 -0.0011 0.0005 67.9953 80.2837 94.8714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.7969 80.2362 94.4322 123.5443 155.7813 174.5658 193.8533 212.2446 215.7473 232.6855 244.6566 283.4890 300.4487 310.3689 362.9058 374.5831 400.6089 420.2872 466.7077 497.1890 538.5552 564.2032 619.8367 651.4989 848.4264 866.1429 908.0211 913.7429 918.7111 935.6940 946.0317 962.7238 976.2701 996.6359 1040.2957 1108.9941 1113.8008 1134.2121 1158.1784 1176.3538 1182.0659 1205.4450 1295.4468 1302.4916 1304.4933 1314.4412 1356.3239 1372.9792 1375.5146 1378.6954 1391.8491 1399.5137 1440.7905 1452.5988 1463.9470 1469.4441 1473.1552 1477.2504 1482.0707 1485.6862 1492.1004 1494.8284 1590.8200 2974.1393 2975.1932 2979.2638 2986.1455 2986.7314 2988.9058 2997.7922 3062.4814 3065.9036 3072.6789 3074.6982 3078.8522 3085.6126 3087.0459 3092.5366 3096.0069 3120.8704 3372.4873 1.8048 4.7954 1.6773 1.8161 2.9579 2.5704 1.1041 1.3604 1.1909 1.1365 1.7584 3.9305 2.6682 2.3123 3.0366 3.3883 3.3289 2.5560 2.8792 1.6216 1.7303 3.1790 2.3799 3.3425 2.8591 2.3121 1.4838 1.7003 1.1780 2.4001 1.4783 1.5047 1.7722 1.9487 2.3692 2.0413 2.0003 2.3791 2.2695 1.9451 2.1519 3.1093 1.4014 1.3597 1.4020 1.3552 1.4372 1.2169 1.2346 1.2216 1.2017 1.2082 1.0768 1.0613 1.0457 1.0514 1.0537 1.0478 1.0503 1.0502 1.0481 1.0552 7.3488 1.0381 1.0563 1.0561 1.0381 1.0394 1.0393 1.0823 1.0981 1.0988 1.0976 1.0985 1.0922 1.0999 1.0989 1.0988 1.0995 1.1019 1.0640 0.0049 0.0182 0.0088 0.0163 0.0423 0.0461 0.0244 0.0361 0.0327 0.0363 0.0620 0.1861 0.1419 0.1312 0.2356 0.2801 0.3148 0.2660 0.3695 0.2362 0.2957 0.5962 0.5387 0.8359 1.2126 1.0220 0.7208 0.8364 0.5858 1.2381 0.7795 0.8217 0.9952 1.1404 1.5106 1.4792 1.4621 1.8033 1.7936 1.5859 1.7716 2.6620 1.3857 1.3591 1.4057 1.3795 1.5577 1.3515 1.3763 1.3681 1.3716 1.3942 1.3171 1.3195 1.3204 1.3376 1.3473 1.3472 1.3592 1.3657 1.3748 1.3892 10.9575 5.4101 5.5089 5.5228 5.4537 5.4632 5.4704 5.7304 6.0678 6.0855 6.1056 6.1189 6.1000 6.1699 6.1703 6.1914 6.2095 6.3232 7.1298 0.0506 0.2612 0.4316 0.3450 0.4323 0.6200 0.5104 1.2041 0.4346 0.6762 2.0872 10.4948 3.0722 3.3663 11.5483 3.8258 5.6329 0.1512 15.9039 42.3380 39.1379 4.0011 9.9641 5.6018 1.0242 6.4880 0.4813 5.7478 5.1103 35.6394 7.6735 1.6408 11.2462 36.6826 2.2517 28.4313 0.4408 12.1663 8.5697 10.4618 9.4788 79.1788 34.3584 1.2960 13.2577 6.4966 55.0087 12.4018 41.6700 32.6759 40.3550 14.1411 16.0244 15.6363 4.3788 0.9478 4.5590 9.6009 13.0645 10.5685 15.7254 8.2717 88.1414 29.7919 25.9019 29.4038 13.1577 31.1290 13.5783 12.7446 15.4427 29.7314 58.5414 68.3947 4.8320 15.1482 36.1502 20.5936 26.8949 8.4694 58.2515 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.03 0.00 0.04 -0.03 -0.07 0.00 -0.01 -0.01 0.02 -0.03 0.02 0.02 0.01 -0.01 0.00 0.01 -0.04 0.04 0.00 0.14 -0.02 0.02 -0.04 0.05 0.08 0.09 -0.05 -0.07 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